NIST 08061415223D 1 1.00000 -602.11527 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 38 38 0 0 0 0 0 0 0 0999 V2000 5.9835 1.6430 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4210 0.3255 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0509 2.0317 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9326 -0.6630 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9953 -0.2848 -1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3188 -2.0029 -0.0059 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5680 1.0371 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 3.4746 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5019 4.2946 -1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 5.7577 -1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9442 6.5790 -2.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5086 8.0445 -2.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3932 8.8673 -3.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9599 10.3337 -3.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8499 11.1485 -4.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3768 2.3876 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1389 0.0537 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5941 -1.0360 -1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2384 -2.5550 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2265 -2.1326 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8383 1.3005 -1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 3.5138 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 3.9574 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5424 4.2524 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 3.8162 -2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0190 5.7939 -1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0620 6.2283 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9866 6.5397 -2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9411 6.1105 -3.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4666 8.0842 -3.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5100 8.5118 -1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4356 8.8272 -3.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3912 8.4021 -4.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9191 10.3745 -4.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9613 10.7982 -2.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5155 12.1901 -4.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 11.1549 -4.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8408 10.7294 -5.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 3 8 1 0 4 6 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 1 2 1 0 2 4 2 0 4 5 1 0 5 7 2 0 7 3 1 0 1 3 2 0 1 16 1 0 2 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 8 22 1 0 8 23 1 0 9 24 1 0 9 25 1 0 10 26 1 0 10 27 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 13 32 1 0 13 33 1 0 14 34 1 0 14 35 1 0 15 36 1 0 15 37 1 0 15 38 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. > 2014-08-06 > 16245-79-7 > B3LYP/6-31G* > 1.5809 debye > -602.115270131 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.0857 0.2244 30.1584 0.1990 35.1277 0.1051 49.7788 0.0440 80.3258 0.6370 95.8589 0.0019 109.9491 0.0198 155.7012 0.0580 156.4089 1.8945 162.2223 0.0138 174.1112 0.0110 250.9825 0.0029 260.0428 1.4810 278.7730 23.0219 303.8273 0.0004 322.2753 0.7251 380.8183 1.1885 407.3687 0.0678 418.7386 0.3534 443.3905 3.6169 480.5300 2.0077 512.2344 38.4657 565.0940 14.5688 639.5661 364.8358 659.7512 0.1642 736.2243 20.0812 737.7706 4.4466 740.6577 0.2403 758.4751 0.4889 781.7164 2.9772 803.2243 0.2236 825.2438 0.1239 838.6754 58.0541 859.5682 0.2158 874.6331 0.1978 905.2788 1.7512 940.7109 0.0077 942.2001 0.1226 956.7658 0.1707 999.1073 0.4063 1014.9679 0.4367 1033.4540 1.0443 1034.4720 0.0485 1052.4086 0.0727 1065.1986 0.3972 1071.3610 0.0911 1076.8187 0.0878 1087.3135 1.0656 1130.3776 0.7672 1146.9788 4.0023 1165.3767 8.7246 1214.4822 10.4672 1227.8661 0.3631 1237.1510 1.9685 1247.1785 2.9551 1265.9765 0.6622 1296.6903 0.3432 1305.8563 0.6110 1315.8241 76.9525 1333.7075 0.6950 1338.9896 0.6962 1344.5909 1.4743 1350.9794 0.0109 1352.9650 0.0117 1367.7980 0.9911 1372.0746 5.8889 1383.2493 0.9238 1407.3653 1.3876 1422.3911 0.4036 1425.2438 0.4342 1441.5219 1.0246 1486.2892 1.2330 1511.9259 0.0740 1513.6658 0.1143 1515.9797 0.0555 1517.9941 0.3000 1524.8480 0.6310 1530.0859 5.7107 1532.9153 0.5272 1539.9260 0.6352 1544.7978 3.9819 1568.6704 91.7673 1636.3370 1.2204 1676.2829 14.0869 1695.7759 111.1512 3009.8506 1.8276 3011.9207 0.2537 3013.3509 0.0541 3020.1712 14.7079 3024.0596 1.2196 3028.1621 60.8754 3030.7084 0.0480 3033.7491 139.5245 3033.8240 5.6855 3041.0215 45.0340 3042.6539 0.6599 3052.0312 0.2942 3060.6374 0.9682 3071.6120 43.5526 3080.9262 140.3092 3105.4756 70.0676 3110.0058 46.5209 3164.4466 36.7953 3164.8480 0.7268 3180.9831 51.0728 3184.3869 1.3518 3543.1214 9.4517 3640.9288 6.5541 > 2.37074 GHz 0.12324 GHz 0.12294 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$