NIST 06181515143D 1 1.00000 -1134.40704 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 54 54 0 0 1 0 0 0 0 0999 V2000 1.6233 0.3381 1.1404 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6135 0.1202 -1.9565 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 -2.0691 -1.7739 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6619 0.6592 -1.2029 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6172 0.9965 0.8638 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 -2.0998 1.8708 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 0.8006 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 -0.2313 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7254 -0.6763 -1.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9506 -0.4155 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 -0.0831 0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0947 -1.3116 1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 -0.8024 -2.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5454 1.2202 -2.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3906 2.2079 -2.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 1.4374 -3.6423 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 -2.5773 -2.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9998 0.8205 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9775 -3.2976 2.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 1.3182 1.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6679 0.8220 2.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 1.5188 3.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9849 2.6172 4.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9211 1.7967 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0357 -1.1387 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9249 -0.1491 -2.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5784 -1.3181 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 0.3130 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 -0.9765 2.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3303 -1.8990 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 -0.4333 -2.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3222 -0.8535 -1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3673 -1.8052 -2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0311 2.3668 -3.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4161 1.9364 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 3.1677 -2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1679 -3.6321 -2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4818 -2.5050 -2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 -2.0512 -3.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 1.5771 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5676 -0.1182 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0739 1.1665 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 -3.8258 2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 -3.9398 2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5498 -3.0982 3.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 2.2750 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2380 1.5314 2.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 0.6894 1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 -0.1430 2.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4050 1.7591 3.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3989 0.5607 3.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 2.7753 5.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9741 2.3683 4.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 3.5737 3.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 1 1 0 0 0 0 7 24 1 1 0 0 0 8 9 1 0 0 0 0 8 2 1 0 0 0 0 8 25 1 6 0 0 0 9 3 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 6 0 0 0 10 4 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 1 0 0 0 11 5 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 1 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 1 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 6 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 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. > 2015-06-18 > R391590 > B3LYP/6-31G* > 4.6602 debye > -1134.40703833 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 10.3906 0.2379 22.2119 0.1588 26.9454 0.8200 43.5564 1.4388 50.3602 0.2022 54.6912 0.0410 58.8892 1.3437 71.4611 2.8994 78.8140 0.7574 86.7873 1.8403 92.1629 5.6383 101.8722 2.2975 113.7831 0.6328 122.6856 1.2527 147.1546 0.1243 159.4204 1.4447 165.3356 0.9291 179.1323 1.1004 191.6134 0.9429 204.1237 0.6931 215.2054 0.4196 223.3952 1.5792 232.6096 3.0767 234.7463 2.0483 245.8277 5.3944 260.2644 6.8023 279.8661 0.2220 289.7148 1.0411 292.9949 3.0572 317.7847 2.4252 336.5432 2.5495 355.9611 0.2187 374.0963 1.8435 395.6100 1.2648 408.2334 3.8759 445.6988 0.3888 454.0533 1.4042 466.3040 19.1707 494.6233 0.8352 509.0009 11.0827 582.5020 17.1952 604.8135 10.0892 610.0162 7.7681 622.3388 18.3689 650.1710 0.6900 655.5165 2.4826 733.9550 6.3958 791.9735 1.8577 839.9391 19.7235 841.3188 0.9937 857.6098 9.4654 912.0444 4.9425 944.9376 19.4383 960.5197 4.3909 978.9441 7.3766 983.1020 2.7733 991.2186 23.8313 1003.8191 4.5064 1018.6925 44.6784 1034.2795 68.6776 1050.3371 6.6988 1053.2882 94.5361 1061.6715 54.1414 1066.9494 12.2933 1080.5849 401.7013 1112.7900 12.0107 1118.9509 46.4657 1138.6921 141.3650 1141.3154 47.5937 1149.8886 92.1385 1156.5008 74.6023 1161.8360 31.7025 1165.8774 155.0660 1168.9913 35.8968 1171.4026 28.5094 1178.0984 12.4972 1188.7227 3.0614 1191.0161 2.4268 1194.1574 9.3763 1214.8443 7.8368 1227.6574 42.9013 1230.4105 15.8476 1238.0242 24.8467 1254.6075 8.1473 1261.9623 60.3026 1302.3977 15.4388 1304.4477 18.9586 1323.4554 6.6825 1336.3607 39.5745 1346.3857 14.1568 1351.6902 3.0196 1354.0990 1.4400 1384.1444 10.2775 1388.6403 33.2339 1399.4117 28.3569 1409.2868 13.6522 1415.5979 31.5529 1429.8230 42.5925 1434.1917 5.3731 1436.4633 20.1704 1438.3660 23.0262 1442.5798 2.4835 1446.5751 7.2382 1451.5811 10.4541 1493.2287 57.2910 1499.6926 1.4468 1501.9852 0.4912 1503.3606 2.5449 1514.2615 5.1773 1517.3433 5.5705 1517.7695 4.5050 1518.2682 9.2830 1518.8112 3.1423 1521.6131 1.4490 1525.9350 14.1076 1529.7460 5.1352 1531.0476 12.1377 1533.5121 0.6167 1536.2093 13.8487 1537.5215 3.6453 1538.3112 6.5748 1541.1890 3.2498 1545.2037 15.2972 1549.4929 1.8392 1753.4716 349.1924 2991.3243 27.2788 2994.2072 56.6239 3004.5460 47.7165 3006.5716 54.8774 3017.0992 45.4944 3032.0355 29.7144 3041.7965 64.8978 3042.6057 22.0968 3047.1258 45.2400 3049.9669 36.7273 3052.7329 31.7475 3056.7763 55.1696 3058.0223 39.8521 3059.0928 14.4958 3068.7646 10.3020 3071.6037 4.4696 3086.2588 36.9102 3100.9178 36.1804 3102.1385 7.5969 3105.5240 26.1383 3112.5804 30.9891 3119.0129 8.6549 3125.0803 41.1610 3128.9061 28.0928 3131.6100 6.5122 3137.4510 34.1738 3138.0505 31.0813 3139.0216 28.5708 3140.4534 27.9504 3177.6044 5.3765 3197.2325 1.9169 > 0.24671 GHz 0.22469 GHz 0.15765 GHz > Gaussian 09, Revision D.01 > Yvonne Niyonzima $$$$