NIST 07061522173D 1 1.00000 -611.75544 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 21 0 0 0 0 0 0 0 0999 V2000 51.8976 30.8671 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 53.1120 30.2832 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6659 30.0486 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.3561 31.0200 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5666 30.8389 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 50.6221 28.8330 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.5704 30.4361 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 48.3121 30.1409 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 56.8022 31.2547 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 57.9015 30.4643 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 56.8459 32.4702 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 59.1559 31.1624 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 51.7798 31.9470 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 53.1570 29.1954 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 54.3111 32.1079 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 55.6881 29.3563 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 47.5453 30.9160 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 48.2230 29.5110 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 48.2233 29.5109 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 59.9226 30.3873 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 59.2450 31.7923 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 59.2446 31.7924 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 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. > 2015-07-06 > 1119-43-3 > B3LYP/6-31G* > 0.0004 debye > -611.755440233 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 33.9667 2.4774 56.3429 0.4938 68.5229 1.6146 82.7223 0.0000 131.0592 0.2100 131.8045 0.9636 151.2473 0.0000 159.8001 6.5756 199.6831 0.0000 235.9474 0.0000 271.0108 5.4225 272.6931 17.8583 318.4518 0.0000 331.1935 0.0000 379.9020 50.0473 496.0342 2.2658 522.3133 0.0000 697.4849 16.7556 736.3980 14.8051 738.4375 0.0001 747.5880 0.0000 872.8198 28.6011 917.9337 0.0000 939.7624 11.3291 945.8341 0.0000 1008.7123 0.0002 1045.2731 28.6513 1054.7556 0.0000 1061.5014 49.4361 1172.3735 0.0006 1184.9783 0.8668 1185.0357 0.7471 1192.8212 537.8876 1219.7063 0.0000 1222.4483 58.6123 1251.0383 0.0000 1281.4206 1072.2873 1334.2940 0.0029 1347.4034 146.3842 1382.6915 0.0001 1491.5465 20.0530 1493.4211 0.0004 1512.1081 8.7380 1512.1238 3.4866 1523.7538 20.9310 1523.9159 0.0659 1677.8638 241.2159 1709.3243 0.0016 1794.9575 357.5863 1802.7329 0.0267 3073.9789 57.9994 3074.2532 17.5266 3147.4333 20.3340 3147.7215 22.6654 3181.6709 0.0014 3182.4117 26.7629 3182.5259 14.1533 3190.3829 0.8803 3209.5855 1.8796 3210.2754 7.0142 > 4.91715 GHz 0.23638 GHz 0.22618 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$