NIST 07091423153D 1 1.00000 -804.57088 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 37 37 0 0 0 0 0 0 0 0999 V2000 -7.3104 0.1947 -0.0945 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7168 -0.9914 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1311 -2.2834 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4609 -2.1961 -1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9529 -0.9301 -1.4148 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3804 0.2740 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8482 -0.9765 1.1935 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8181 1.3495 -1.3642 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0377 -3.2005 -1.4907 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1546 -0.8365 -2.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8028 -0.7563 -3.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8007 1.4729 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7060 2.0827 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0685 -2.5882 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6354 -2.8528 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1974 -3.4353 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2761 -3.2584 1.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7472 -1.7267 -2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7042 0.0497 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7208 -0.6968 -4.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2026 0.1343 -3.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2494 -1.6456 -4.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6529 2.1478 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4217 1.2470 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3568 3.0207 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8484 1.4070 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0856 2.3026 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4495 -3.4589 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0706 -1.7493 -2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9918 -2.9971 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2349 -2.0226 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5692 -3.7584 -0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3751 -4.3619 0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2189 -3.5083 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2553 -4.1026 2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1125 -2.3464 2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2792 -3.2191 1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 6 8 2 0 4 9 2 0 5 10 1 0 10 11 1 0 1 12 1 0 12 13 1 0 3 14 1 0 14 15 1 0 3 16 1 0 16 17 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 2 1 1 0 10 18 1 0 10 19 1 0 11 20 1 0 11 21 1 0 11 22 1 0 12 23 1 0 12 24 1 0 13 25 1 0 13 26 1 0 13 27 1 0 14 28 1 0 14 29 1 0 15 30 1 0 15 31 1 0 15 32 1 0 16 33 1 0 16 34 1 0 17 35 1 0 17 36 1 0 17 37 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. > 2014-07-09 > R108388 > B3LYP/6-31G* > 0.8085 debye > -804.570883685 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 35.9116 0.8427 49.1971 0.3058 53.9845 0.6869 58.8145 0.0398 78.0145 1.0257 90.9925 0.3326 112.4446 0.2062 148.1308 6.5976 159.8324 0.7151 178.6417 2.0844 193.7799 0.2944 209.1575 0.5916 220.9578 0.6322 229.7814 4.0786 232.4149 0.0552 278.7549 1.1501 311.6063 1.1518 336.7949 2.0063 354.0802 1.4298 367.6862 11.4052 371.3198 33.5952 407.7551 3.2430 417.6132 16.8043 457.9032 3.1998 463.3402 5.2562 490.8932 7.7435 507.9523 9.6100 564.0049 1.4131 669.6262 1.5770 716.5861 1.4822 728.9675 7.6112 749.3445 0.7735 753.1501 13.8972 779.9184 5.3495 788.0205 3.7123 800.9592 0.4329 845.5721 2.5254 862.5542 29.4950 878.2333 7.6360 958.4411 0.6960 973.2778 1.4992 981.2483 2.7097 1018.4658 3.1744 1042.4346 13.8337 1049.1202 7.7683 1067.0407 0.1751 1105.1316 9.2043 1111.0132 37.8599 1122.2199 3.7772 1122.9800 28.5325 1125.4612 14.4735 1138.7994 6.4756 1215.6245 18.2503 1229.1352 12.9763 1255.1789 12.6665 1261.6187 30.7330 1322.8029 27.1334 1344.6593 147.0667 1357.3460 60.9100 1378.1869 22.7955 1382.4061 5.8189 1391.5864 4.7917 1400.1840 130.5362 1410.5891 17.9999 1430.3298 187.9515 1431.6713 96.4759 1441.2929 41.9260 1443.8892 13.9713 1448.4349 23.5132 1452.0706 118.4488 1503.4498 30.1105 1504.9830 26.1931 1506.1997 50.6151 1520.7563 13.5824 1523.3443 8.3628 1524.3971 4.5988 1529.2379 2.5284 1532.2009 2.8421 1533.1464 4.7660 1534.8625 3.5938 1536.4598 6.8029 1541.2764 5.7213 1756.7333 439.1205 1759.1350 387.5533 1814.3840 9.2211 3041.2555 20.9153 3055.7007 19.8030 3060.4946 16.8419 3061.0676 18.6800 3064.8756 22.2228 3089.5326 10.4045 3095.1699 8.8560 3119.6471 9.4855 3121.1579 2.3400 3121.4001 2.2217 3123.3296 31.0381 3127.6026 23.2100 3134.5879 25.3898 3135.2157 41.3857 3139.0745 22.3118 3139.2541 7.1148 3146.6815 24.2887 3152.5032 15.9354 3182.6046 3.5980 3183.2567 4.1270 > 0.52252 GHz 0.48191 GHz 0.33346 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$