NIST 07021516553D 1 1.00000 -352.54411 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 24 0 0 0 0 0 0 0 0999 V2000 0.9368 0.9972 3.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1428 2.2221 2.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4886 2.1635 1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 3.5069 3.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 3.3829 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 0.8820 0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6471 2.1646 2.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 2.1642 3.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7716 2.1638 4.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7543 0.9091 4.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 1.0947 3.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 0.0618 2.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 2.2201 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8186 3.5918 4.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 4.4094 2.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 3.4944 3.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6702 4.3252 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7174 3.4300 0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4874 3.2945 0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6524 0.8328 0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 -0.0255 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4268 0.8887 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6289 2.8423 5.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 1.1632 4.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6758 2.4868 3.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 3 0 0 0 0 8 9 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 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. > 2015-07-02 > 994-21-8 > B3LYP/6-31G* > 0.2473 debye > -352.544110572 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 12.3833 0.0003 56.9516 0.0251 89.4649 0.6459 117.2995 1.5619 203.2578 0.0055 221.9195 0.1434 227.9444 1.1566 250.1408 0.8425 272.8683 3.5817 285.0904 3.7195 316.6278 0.6429 320.2082 0.7082 390.6074 0.0738 400.7412 0.0175 415.3347 0.0040 452.3793 1.2974 558.8063 0.8146 586.6868 0.6086 607.3839 0.9975 794.9711 0.2049 889.0745 1.2008 939.9786 1.3205 949.7950 0.4503 949.9027 0.2420 978.6702 0.1351 1035.3062 0.0819 1070.6927 1.4079 1071.3804 2.6440 1076.2422 5.6675 1102.9974 9.9567 1112.0505 2.6284 1196.0147 7.5007 1200.9789 0.9806 1225.8984 1.9667 1280.9424 8.7285 1366.6812 2.9087 1371.4475 15.0939 1419.8834 0.0407 1428.3429 7.0764 1441.5678 11.6638 1445.5842 7.4672 1448.3874 0.8919 1509.3702 1.5258 1509.7715 5.8016 1510.3783 5.3884 1514.7772 0.1138 1523.3235 0.0137 1526.8255 2.9289 1532.5698 6.0527 1536.3573 3.6087 1542.5023 9.6243 1556.3180 0.3703 2357.5946 0.3742 3010.8944 25.8405 3036.3038 44.4389 3047.4698 2.4538 3049.8254 35.1060 3052.4084 52.7241 3055.9394 13.1033 3095.6709 14.2744 3096.1502 13.9834 3110.3121 2.7762 3114.3720 0.6174 3116.5190 32.8218 3120.8685 88.7236 3125.3319 11.5634 3127.9397 53.0757 3145.8159 40.5080 3146.5700 12.9475 > 1.85102 GHz 1.07384 GHz 0.96132 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$