NIST 06211517443D 1 1.00000 -916.85331 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 63 62 0 0 0 0 0 0 0 0999 V2000 0.6135 28.3008 -1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7014 29.1306 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5944 30.6329 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6817 31.4698 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5765 32.9724 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6733 33.7977 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5593 35.2953 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6818 36.1038 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 37.4774 0.3263 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6005 35.5388 1.0056 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0053 39.1141 3.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 38.2574 3.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7685 38.2172 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9882 38.2894 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1510 39.0727 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3919 39.1372 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5632 39.9052 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7999 39.9613 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6497 38.2499 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 39.0703 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7538 38.2352 1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8347 39.0880 2.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 27.2336 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 28.6129 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 28.4153 -2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6913 28.7709 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6521 28.9695 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 30.9934 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6423 30.7938 -2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6716 31.1087 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6339 31.3086 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5872 33.3346 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6199 33.1325 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6621 33.4444 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 33.6453 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 35.6709 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5940 35.4575 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6542 38.4919 4.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 39.7587 4.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 39.7641 3.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 37.5997 2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5106 37.5925 3.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4206 39.2266 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0489 37.7222 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3069 37.2648 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6999 38.7532 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8220 40.0961 0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4240 38.6104 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7165 38.1144 -0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1234 39.6048 -1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2389 40.9279 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8301 39.4378 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6185 40.5141 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1677 38.9539 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5733 40.4556 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 38.9315 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0813 37.5736 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2539 39.7686 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 39.6953 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1373 37.5766 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3589 37.5762 1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 39.7476 2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2294 39.7529 1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 9 13 1 0 9 19 1 0 11 12 1 0 12 22 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 20 21 1 0 21 22 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 26 1 0 2 27 1 0 3 28 1 0 3 29 1 0 4 30 1 0 4 31 1 0 5 32 1 0 5 33 1 0 6 34 1 0 6 35 1 0 7 36 1 0 7 37 1 0 11 38 1 0 11 39 1 0 11 40 1 0 12 41 1 0 12 42 1 0 13 43 1 0 13 44 1 0 14 45 1 0 14 46 1 0 15 47 1 0 15 48 1 0 16 49 1 0 16 50 1 0 17 51 1 0 17 52 1 0 18 53 1 0 18 54 1 0 18 55 1 0 19 56 1 0 19 57 1 0 20 58 1 0 20 59 1 0 21 60 1 0 21 61 1 0 22 62 1 0 22 63 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. > 2015-06-21 > U308441 > B3LYP/6-31G* > 3.2663 debye > -916.853306553 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 12.6226 0.0354 19.1626 0.0047 20.0050 0.1000 36.1816 0.3523 41.0291 0.1146 47.5547 0.2253 51.0569 0.2066 54.2635 1.1704 60.9004 0.2955 75.8243 0.0820 80.6683 0.8638 99.5123 0.1419 102.3569 0.0711 108.5092 0.3702 122.0586 0.6725 131.0897 0.1570 139.4049 0.5317 142.9939 0.0531 147.1041 0.0784 154.2407 0.1623 156.3421 1.3543 165.7399 1.0928 199.3945 0.7200 205.1714 0.8845 248.5273 0.0005 248.6766 0.0011 263.6945 0.0368 265.2148 0.7653 274.1210 1.6319 295.8448 1.0436 336.5697 3.8018 367.4373 7.0562 391.9365 1.7119 404.3651 0.9868 430.0908 4.2494 433.0931 3.9741 445.9476 4.3722 483.7551 0.2818 525.1519 5.1774 565.4594 3.4828 591.0270 6.3361 622.4230 6.6856 738.1549 5.1681 738.8537 4.8707 743.6350 4.3633 745.2938 0.0132 749.0746 0.4903 766.2154 0.1293 782.0127 2.5588 798.5305 1.5340 802.8923 0.9793 852.0792 0.4338 853.7187 2.8939 882.9601 4.8569 899.8359 1.7501 904.6394 1.1035 905.1531 0.6334 908.7050 0.1444 936.0173 1.9906 965.3280 1.3608 985.9868 0.2070 1009.1206 2.1972 1013.9870 1.0667 1020.6535 2.4514 1025.3260 0.0632 1030.0798 1.1517 1042.8149 8.1982 1044.5092 4.9981 1048.0427 4.9148 1059.3159 1.2747 1063.6781 0.7801 1073.4766 0.0852 1073.8348 8.1942 1075.2504 3.5218 1080.9794 0.3287 1085.1536 2.6086 1131.5712 20.1433 1138.3400 3.5198 1143.0018 5.4281 1145.9168 3.9863 1147.2053 3.9138 1175.9208 64.7841 1232.0003 0.0432 1232.4379 8.4100 1235.2662 57.4450 1252.7911 1.2300 1263.2115 21.7835 1271.2892 1.5217 1272.3702 10.3697 1278.6359 0.0914 1292.6213 14.4544 1310.4623 18.2966 1316.8538 2.9941 1321.1577 9.0067 1324.6715 4.6133 1338.5705 0.1603 1339.4159 0.4540 1344.0468 9.6699 1348.1695 1.5966 1349.0780 0.7135 1349.6311 0.1125 1350.1025 1.0177 1351.5788 2.9385 1354.1121 5.1137 1368.2350 18.7858 1369.2370 4.3403 1396.2235 9.2691 1399.1699 3.3787 1414.1610 12.4053 1416.2198 21.1527 1420.5319 1.2203 1423.7428 2.0542 1425.3324 1.0713 1425.6595 3.9306 1432.4997 16.1669 1440.6785 0.9980 1441.6178 0.9738 1441.8107 3.9753 1470.6447 122.8852 1496.9305 5.7000 1506.6818 26.1318 1512.4834 0.5859 1512.5638 2.9417 1514.7382 0.0850 1515.2690 0.5133 1515.6278 1.2091 1515.9058 1.7473 1518.1090 0.7654 1521.8622 0.2559 1524.2379 1.3191 1526.7703 1.2730 1529.4431 5.6657 1529.8166 5.7609 1532.2186 5.8327 1534.1444 0.8222 1534.6306 1.6567 1534.9496 5.0898 1537.3418 3.1156 1543.1422 3.4743 1543.4887 4.2593 1544.2658 4.3620 1741.2360 231.2634 3006.2697 2.8806 3010.9288 6.7675 3011.3451 4.1461 3013.0983 1.6718 3015.4619 9.1705 3017.7659 16.5222 3018.6962 15.9901 3025.1685 5.9278 3025.4729 11.5842 3026.9316 32.6083 3027.9711 26.0125 3028.4924 78.4950 3029.2610 69.2933 3030.2102 4.1670 3034.9081 1.2269 3037.1675 11.3796 3038.1737 18.8912 3039.3528 60.3581 3040.4054 43.3117 3041.6237 52.8743 3042.2531 41.3791 3049.2312 6.9947 3053.4828 5.5330 3053.7466 2.2886 3061.1148 27.2064 3063.4165 8.6512 3067.5571 59.1977 3069.7790 12.3092 3070.0197 87.1050 3073.2087 4.0080 3080.2593 89.3271 3095.4700 31.6031 3104.4364 0.6213 3105.1516 122.0955 3106.2626 67.7816 3107.0776 64.6279 3110.1413 46.6246 3110.6885 46.2050 3112.4198 40.9980 3132.5161 19.4973 3138.8266 27.6280 > 0.18955 GHz 0.08863 GHz 0.06278 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$