NIST 07201508503D 1 1.00000 -1180.59796 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 92 91 0 0 0 0 0 0 0 0999 V2000 7.3485 0.4403 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1374 5.1104 -3.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8949 4.3210 -2.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8292 3.2276 -2.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5915 2.4229 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5191 1.3705 -1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8159 0.3778 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2711 -0.1549 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4363 0.8125 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7997 0.1749 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9925 1.0994 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5525 1.3474 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 1.0853 1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0972 -0.8804 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6177 -0.6936 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9795 0.2508 2.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9012 0.6668 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1157 1.5566 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4570 0.8581 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6805 1.7321 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0153 1.0196 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2460 1.8807 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5756 1.1575 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8118 2.0085 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1373 1.2775 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3773 2.1214 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7001 1.3849 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9425 2.2241 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2640 1.4846 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5003 2.3290 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4368 -0.4761 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3799 0.1148 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9031 5.8824 -3.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2203 5.6085 -3.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4726 4.4513 -4.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8379 3.8638 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5942 5.0114 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1168 3.6868 -2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 2.5426 -3.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 1.9572 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3218 3.1183 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2.0127 -0.1133 2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3225 -0.6207 2.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9385 0.3379 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9692 -0.2492 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0762 1.8898 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0563 2.4698 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4978 0.5298 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5087 -0.0593 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6392 2.0625 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6350 2.6480 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0577 0.6935 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0546 0.1003 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2038 2.2078 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2112 2.7991 -0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6186 0.8336 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6057 0.2365 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7689 2.3331 1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7849 2.9288 -0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1807 0.9551 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1608 0.3554 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3337 2.4447 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3562 3.0427 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7439 1.0626 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7191 0.4626 0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8992 2.5478 1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9264 3.1458 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 25.3075 1.1611 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2806 0.5645 0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 27.4262 1.7723 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5029 2.6395 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5312 3.2390 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 13 16 1 0 8 9 1 0 12 17 1 0 9 10 1 0 18 19 1 0 5 6 1 0 19 20 1 0 10 11 1 0 20 21 1 0 1 11 1 0 21 22 1 0 3 4 1 0 22 23 1 0 1 12 1 0 23 24 1 0 6 7 1 0 24 25 1 0 7 13 1 0 25 26 1 0 17 18 1 0 2 3 1 0 26 27 1 0 7 14 1 0 27 28 1 0 7 8 1 0 28 29 1 0 14 15 1 0 29 30 1 0 1 31 1 0 1 32 1 0 2 33 1 0 2 34 1 0 2 35 1 0 3 36 1 0 3 37 1 0 4 38 1 0 4 39 1 0 5 40 1 0 5 41 1 0 6 42 1 0 6 43 1 0 8 44 1 0 8 45 1 0 9 46 1 0 9 47 1 0 10 48 1 0 10 49 1 0 11 50 1 0 11 51 1 0 12 52 1 0 12 53 1 0 13 54 1 0 13 55 1 0 14 56 1 0 14 57 1 0 15 58 1 0 15 59 1 0 15 60 1 0 16 61 1 0 16 62 1 0 16 63 1 0 17 64 1 0 17 65 1 0 18 66 1 0 18 67 1 0 19 68 1 0 19 69 1 0 20 70 1 0 20 71 1 0 21 72 1 0 21 73 1 0 22 74 1 0 22 75 1 0 23 76 1 0 23 77 1 0 24 78 1 0 24 79 1 0 25 80 1 0 25 81 1 0 26 82 1 0 26 83 1 0 27 84 1 0 27 85 1 0 28 86 1 0 28 87 1 0 29 88 1 0 29 89 1 0 30 90 1 0 30 91 1 0 30 92 1 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2015-07-20 > R415755 > B3LYP/6-31G* > 0.0687 debye > -1180.59795825 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 7.1011 0.0002 7.8601 0.0001 15.4484 0.0001 21.7524 0.0001 28.0998 0.0003 32.5506 0.0007 37.9155 0.0011 43.8855 0.0002 52.6257 0.0010 54.0176 0.0018 64.5757 0.0022 66.1994 0.0016 72.6342 0.0013 75.9552 0.0118 79.4933 0.0004 87.2755 0.0050 91.8654 0.0005 93.8449 0.0024 99.7127 0.0012 116.4514 0.0023 120.6241 0.0050 123.4164 0.0003 128.1278 0.0041 139.9272 0.0036 143.8819 0.0078 150.9104 0.0232 157.3117 0.0071 161.1223 0.0040 164.1770 0.0146 171.3747 0.0030 175.1933 0.0029 175.9651 0.0063 181.3518 0.0149 187.6088 0.0245 198.9800 0.0167 215.6488 0.0187 241.2344 0.0113 243.8279 0.0080 247.9278 0.0013 260.4401 0.0435 274.7443 0.0430 282.6792 0.0218 293.4807 0.0696 305.5024 0.0609 314.8616 0.0581 349.7998 0.0096 359.6134 0.0532 367.7826 0.1185 378.5875 0.0787 401.1246 0.0872 435.4407 0.0384 447.7609 0.1765 465.0182 0.5420 486.4412 0.0463 497.7130 0.1437 510.6114 0.6952 522.7184 0.0279 526.8372 0.0604 603.1079 1.0097 712.0376 0.5625 736.8824 2.6901 737.9185 1.1345 738.4828 1.2847 738.9043 7.8337 740.1290 1.3168 740.9108 3.3542 744.2706 0.1424 751.6612 0.5431 759.5055 0.1207 763.7122 0.1770 776.8399 1.1525 786.9523 2.1494 803.1383 1.5370 809.4330 2.4291 830.6628 0.6828 839.3083 0.1341 862.5055 0.1381 892.7197 0.4019 905.4410 1.8585 907.4676 0.8422 909.1090 3.3825 928.9815 0.1808 958.5265 0.0918 965.7344 2.4215 981.8892 0.1754 983.4078 0.6610 985.3763 0.3485 989.8432 0.2428 1000.0099 0.1705 1005.8060 0.4707 1007.4688 0.0601 1022.1234 0.3192 1023.1493 0.0436 1029.0436 0.5970 1031.2051 0.2425 1039.6085 0.4861 1042.3637 0.6180 1051.9261 0.0156 1057.0967 0.2372 1058.6602 0.2138 1060.4298 0.0455 1062.0362 0.4592 1068.5845 0.2002 1070.6017 0.1321 1071.0353 0.1481 1071.9100 0.0605 1072.8274 0.0410 1074.1091 0.1141 1075.1943 0.0210 1075.7396 0.0634 1076.1371 0.1315 1089.0984 1.0305 1094.4667 0.2925 1110.2835 0.2322 1125.9148 1.7771 1134.7487 1.2322 1149.1098 0.6976 1153.1838 1.2886 1198.9943 4.8798 1211.0187 0.6446 1219.0427 0.1898 1223.5417 1.4240 1226.7624 4.6022 1232.7064 0.4819 1242.6681 0.1513 1247.1127 0.2515 1255.9406 0.3424 1263.2783 0.6114 1264.7900 0.2133 1280.4570 0.4375 1281.5948 0.1153 1287.2512 1.7900 1298.7615 0.2099 1299.9586 0.2597 1313.5077 0.0281 1316.4007 0.1962 1319.1877 0.1025 1326.9807 0.1529 1331.3248 1.4655 1335.5528 0.2295 1336.4781 0.3306 1338.5399 0.1708 1340.0559 0.1574 1341.5748 0.6922 1342.8430 0.0203 1346.8198 0.0872 1347.4253 0.2194 1349.2582 0.2418 1351.5653 0.5832 1352.2572 0.0144 1354.3013 0.9060 1356.1651 0.0578 1356.6464 0.0807 1359.8259 0.9059 1365.5505 2.5805 1367.6526 5.0489 1375.8947 0.2504 1392.0749 1.2990 1398.3726 3.2249 1402.9894 0.6587 1406.8103 0.7664 1414.8400 1.0367 1418.9620 0.6295 1422.3416 0.1577 1423.0754 0.1752 1424.7102 0.8378 1425.6546 0.3587 1426.7608 0.0347 1427.2417 0.3254 1429.3337 0.0240 1429.8879 0.2359 1440.6769 2.5150 1441.8120 1.5589 1443.1938 1.0019 1446.8178 1.9324 1505.4207 0.2357 1511.9077 0.0845 1512.0823 0.0616 1513.0375 0.1724 1513.1726 0.1143 1514.0703 0.6120 1514.6139 0.0661 1515.2495 0.1687 1516.2315 0.4801 1516.5844 0.0306 1517.2263 0.1009 1518.4075 0.0567 1519.7799 0.4298 1521.4371 0.0476 1523.2365 0.0679 1524.3137 1.8200 1526.4277 1.0109 1528.3705 5.0977 1528.8707 3.0083 1529.9259 4.8732 1530.6774 3.9640 1532.9245 2.9001 1534.3542 0.8323 1536.4222 0.4422 1537.7059 0.6685 1539.2984 2.9010 1540.9642 1.3575 1542.4241 10.5045 1543.1217 1.2986 1545.0841 0.0951 1546.5349 6.9090 1547.8733 0.1683 1548.4700 1.8437 3008.6965 0.0496 3008.7988 0.0022 3009.2547 0.0439 3009.4672 0.2097 3010.0896 2.8890 3010.4315 0.7739 3010.6124 0.1569 3011.6906 0.3567 3012.1236 0.8742 3013.0482 0.2683 3014.0462 1.2748 3014.3300 0.3894 3015.1672 2.3762 3017.1367 3.7429 3018.2699 11.8424 3020.1869 1.0823 3023.1425 12.9056 3025.3634 29.7430 3025.8873 8.3522 3027.2643 31.6248 3028.1488 39.7747 3029.5629 368.3890 3030.0224 5.9498 3030.0984 4.0270 3030.2761 2.2475 3030.5282 0.2925 3031.4849 0.0161 3033.1637 0.1734 3033.8541 117.5830 3035.2971 6.7052 3035.6167 0.2027 3038.7078 0.0001 3040.6179 30.1864 3041.1866 44.3779 3041.4196 24.8220 3042.6924 11.8729 3045.2317 15.0331 3046.5786 27.0611 3048.0041 0.7122 3050.8296 24.0135 3051.4281 18.1672 3052.5792 2.9429 3056.1828 19.0754 3058.1363 7.6807 3060.4108 16.0174 3062.3260 31.3965 3063.2250 6.1050 3067.6229 3.5954 3071.8731 13.2823 3075.5267 5.2337 3076.5732 22.5488 3078.3919 309.1590 3081.3630 285.9241 3092.8071 78.5690 3105.3263 85.7162 3105.5906 70.5918 3107.7855 22.8529 3109.6823 46.0094 3110.1066 45.8170 3111.9146 46.6824 3121.0929 60.2073 3127.6691 42.0650 > 0.41456 GHz 0.01379 GHz 0.01350 GHz > Gaussian 09, Revision D.01 > Yvonne Niyonzima $$$$