NIST 08011420503D 1 1.00000 -597.26215 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 31 0 0 0 0 0 0 0 0999 V2000 5.7846 1.8898 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5925 0.7435 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 1.8181 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0002 -0.4824 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0470 0.8021 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6439 -0.5537 -0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8536 0.5971 -0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9708 1.6329 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6722 2.6091 -1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4109 1.6741 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4582 -0.1474 1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7607 -0.9351 1.9661 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0657 4.0491 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5277 4.1212 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8111 3.1091 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2192 2.8369 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8168 2.7159 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6089 -1.3823 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2039 -1.5104 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7957 0.5406 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6285 2.5627 -1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2843 2.3171 -2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5926 0.9741 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0510 1.3622 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4070 4.3909 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8969 4.7217 -1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7674 5.1368 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1880 3.9120 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2488 3.3888 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8731 3.1240 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 5 8 2 0 5 11 1 0 11 12 3 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 8 9 1 0 9 13 1 0 13 14 1 0 14 15 1 0 15 10 1 0 8 10 1 0 1 16 1 0 3 17 1 0 4 18 1 0 6 19 1 0 7 20 1 0 9 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 13 25 1 0 13 26 1 0 14 27 1 0 14 28 1 0 15 29 1 0 15 30 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. > 2014-08-01 > 10461-98-0 > B3LYP/6-31G* > 4.6224 debye > -597.262148812 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 34.5769 0.5374 60.6337 0.1066 78.8858 1.5228 86.6668 0.4701 133.3490 4.4510 164.4617 0.8031 201.9731 1.0845 267.0127 0.5540 292.7940 0.0101 336.0458 0.4604 374.7114 2.0222 411.0229 0.1307 419.6963 0.4652 452.9761 1.5610 458.4567 1.3762 482.0635 2.0741 527.6013 2.7407 558.7967 1.5805 627.5405 0.7452 641.6899 1.3457 683.3876 2.4921 714.2202 21.2731 719.5828 8.0953 781.0694 26.1085 802.3462 0.1707 826.5409 0.3308 861.7593 0.5384 877.4165 3.1446 887.5748 2.5103 905.7100 0.9628 935.4178 2.0644 951.1349 1.8465 971.2750 0.4513 997.5648 0.5591 1001.6378 12.0050 1018.0598 1.3534 1041.4549 1.2218 1046.9756 2.8806 1066.6349 0.9105 1086.6211 0.3878 1112.3480 2.7871 1114.8694 0.5314 1148.2552 0.6360 1164.3935 0.6390 1194.0395 0.0032 1215.9648 0.9100 1240.3705 0.6009 1273.4648 5.4517 1290.9588 0.4430 1302.6722 6.5601 1319.2712 8.9734 1342.0553 1.5992 1361.8803 0.1629 1366.8775 1.0125 1374.5537 0.8939 1381.2910 0.2723 1400.8942 5.1488 1402.6506 8.0085 1491.0303 6.4237 1506.9176 3.4181 1514.9479 1.3658 1515.3953 2.8547 1521.6985 11.4528 1532.9526 0.6732 1542.9713 7.6843 1634.9386 1.4518 1660.3636 1.8407 1668.0504 34.3748 2327.0336 28.9206 3007.5378 6.9870 3017.9860 25.1775 3025.7878 23.7984 3035.3795 31.6352 3042.1734 27.8195 3078.0672 62.2088 3083.3784 37.6843 3088.9072 64.7776 3121.6860 10.6823 3136.1268 16.1398 3183.9238 1.6270 3190.9018 1.2684 3199.4194 15.7615 3205.7712 29.0413 3213.6641 16.9078 > 1.03250 GHz 0.40072 GHz 0.31149 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$