NIST 08031215043D 1 1.00000 -459.64795 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 23 0 0 0 0 0 0 0 0999 V2000 6.2939 1.6140 -1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7195 0.4337 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9464 1.9732 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -0.3927 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1229 0.1682 -0.5329 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -0.0298 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0231 1.1517 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4946 -0.8950 0.0115 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9370 -1.1240 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2069 -2.4790 -0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7842 -2.5215 -2.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0367 2.2322 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6187 2.8907 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1434 -1.3028 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 -0.6670 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 1.4281 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4145 -0.2986 -0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3309 -1.1462 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2799 -2.6923 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6817 -3.2602 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0031 -3.4992 -2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7103 -2.3356 -2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3135 -1.7605 -2.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 5 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 1 2 1 0 2 4 2 0 4 6 1 0 6 7 2 0 7 3 1 0 1 3 2 0 1 12 1 0 3 13 1 0 4 14 1 0 6 15 1 0 7 16 1 0 9 17 1 0 9 18 1 0 10 19 1 0 10 20 1 0 11 21 1 0 11 22 1 0 11 23 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. > 2012-08-03 > 28053-14-7 > B3LYP/6-31G* > 0.3976 debye > -459.647950979 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.7163 0.0123 61.5603 0.5523 97.5221 0.0225 110.3299 0.8341 170.2648 1.9242 233.3019 1.6455 306.2449 0.2654 316.2051 1.3769 362.9023 1.5456 420.8351 0.4228 424.9043 5.4995 509.2475 6.3582 555.7890 0.9466 629.8291 0.2621 650.4490 6.2041 704.7304 20.9770 782.9473 16.4677 792.2664 21.5866 856.9053 1.8613 866.8616 0.0071 879.7958 0.7985 937.0799 0.5829 952.7637 3.5998 985.5777 0.0092 996.0368 1.4338 1006.2385 0.5336 1019.2208 0.9747 1049.1877 4.8286 1074.1215 1.4761 1106.0349 5.1561 1114.3536 4.9209 1170.6187 12.3312 1191.0401 0.1533 1198.8621 14.2248 1226.8238 12.9671 1262.0399 2.4537 1312.2181 0.4052 1347.8658 5.4607 1367.9173 4.1098 1381.1816 18.6364 1396.4245 3.0003 1443.5075 4.4469 1500.1986 6.7516 1502.0816 10.4956 1511.9307 0.8797 1529.7381 6.5975 1530.7021 2.5937 1535.1936 4.0310 1611.4141 14.4031 1648.6322 0.9018 1662.8881 0.3770 3025.3957 30.1090 3047.7053 40.8342 3049.5522 20.3183 3075.3357 16.0143 3085.4877 26.9173 3115.0411 43.4929 3124.9684 46.1046 3184.2111 0.7404 3195.2513 14.6251 3205.9427 27.1215 3216.9245 14.6566 3231.3333 3.7428 > 2.95960 GHz 0.49206 GHz 0.47468 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$