NIST 07021513073D 1 1.00000 -853.15515 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 48 47 0 0 0 0 0 0 0 0999 V2000 -6.4148 8.4425 1.1835 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6623 7.1081 1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3789 6.3064 1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7861 6.6601 1.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6122 4.7955 1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3675 -2.1729 1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 -0.6463 1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 -2.9435 1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 0.1517 1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2231 1.6692 1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5274 2.4768 1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3051 3.9939 1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 -5.5985 1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8885 -5.9782 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 -4.8583 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2076 -6.7593 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6948 -7.1451 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0124 -7.9267 -1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -3.5529 1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1065 -4.2446 1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2883 8.8772 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8120 6.5918 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7695 6.6460 2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1974 4.5545 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2358 4.4986 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9584 -2.4240 2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 -2.4735 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5467 -0.4045 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5191 -0.3558 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0272 -0.1035 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0566 -0.1539 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6392 1.9227 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6065 1.9726 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1106 2.2255 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1452 2.1729 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7225 4.2454 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 4.2981 2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 -6.5121 2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1959 -5.0017 1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9995 -5.0623 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1050 -6.5717 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 -7.6702 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9831 -6.1608 0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8151 -6.2348 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 -7.7420 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3335 -8.1862 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9140 -8.8606 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8160 -7.3417 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 19 3 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 20 3 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 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. > 2015-07-02 > 7333-25-7 > B3LYP/6-31G* > 1.6171 debye > -853.155148920 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 10.0136 0.0481 16.0496 1.0434 24.9741 0.0240 27.1066 0.0919 36.6727 0.2099 42.1594 0.1663 54.1700 0.4565 57.7857 0.0882 65.3986 0.0781 101.3305 0.5702 102.8304 0.6972 115.4216 0.6064 117.1003 0.0697 129.2667 0.3690 134.3136 0.9246 146.4002 0.3238 162.3163 0.1291 163.6772 0.1279 179.6832 2.8431 195.1878 0.6188 245.1226 0.6167 252.4536 0.0020 283.6624 0.7495 321.2860 0.2598 322.2069 0.8579 349.4072 0.1695 390.7418 1.7025 394.4342 5.9274 455.6810 2.0884 476.0401 3.2555 511.9842 6.7025 522.4340 18.8597 531.2650 15.0030 634.9101 30.8478 656.2377 0.3638 677.0515 93.6252 678.9753 0.2659 694.3213 0.1920 738.1138 10.0285 740.2392 4.0064 740.5143 0.0653 757.3394 5.5777 764.7644 0.0736 800.5488 2.9462 852.9340 0.6226 866.5692 2.7878 884.2732 5.1769 903.9554 1.2522 945.3492 0.9282 963.9419 0.2630 983.1012 0.1028 997.0566 3.2636 1009.5205 2.8663 1019.9717 2.3245 1028.5740 0.6290 1038.7593 7.8031 1043.1487 4.6045 1060.7865 7.0667 1072.8265 0.3589 1073.7607 0.3874 1076.2793 1.4289 1112.1929 41.9795 1137.7078 4.6799 1141.9170 0.1335 1146.2054 0.2800 1154.3973 1.4307 1166.1965 250.9897 1241.7701 4.9063 1243.5059 0.0749 1244.3469 0.0193 1268.5969 3.2760 1277.6936 37.5226 1283.5358 0.4259 1288.8047 5.0378 1309.5360 0.2013 1315.4323 5.3580 1318.4530 0.0445 1339.6904 0.4568 1340.3311 0.2403 1341.5815 0.2180 1345.5707 5.2253 1350.7914 1.0236 1353.1970 0.0176 1353.8321 7.6434 1354.9160 0.0085 1378.8277 36.9852 1400.2264 9.0185 1406.5128 13.9470 1423.3571 0.4523 1424.1085 10.6173 1430.0129 2.0960 1440.6080 0.9826 1441.5351 41.1686 1490.8352 13.7135 1499.9165 8.2854 1500.6429 0.8580 1514.0030 0.6531 1515.8945 0.8513 1516.3461 1.1688 1518.0488 0.0159 1520.4749 0.8672 1525.5989 1.8679 1530.1998 5.9885 1532.8350 0.1718 1535.6275 0.4776 1543.2809 4.0510 1543.6559 4.7091 1847.1962 242.5220 2270.0275 4.5553 2373.2452 0.2625 3012.1010 2.8357 3013.0815 2.4556 3014.7108 7.3249 3016.1325 10.5560 3016.7624 41.3957 3017.7104 10.6454 3026.6134 88.5589 3028.7421 27.4386 3034.5742 0.3854 3038.4314 4.3830 3039.0079 3.1103 3042.7075 41.3140 3043.8111 7.4242 3044.1472 3.9548 3044.2015 7.0969 3048.6217 43.0179 3049.1230 44.1743 3051.9978 0.6034 3055.7960 43.0576 3063.3336 15.8077 3069.1448 29.9045 3073.6207 23.5367 3092.7942 47.1706 3092.8200 63.9959 3098.4334 75.5901 3107.8639 72.9772 3112.9138 42.7514 3685.8887 43.4437 > 1.07900 GHz 0.03796 GHz 0.03709 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$