NIST 08031413353D 1 1.00000 -1389.01125 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 32 0 0 0 0 0 0 0 0999 V2000 1.4456 -0.1224 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 -1.4403 1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8056 -1.6888 2.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3531 -0.6308 3.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4377 0.6870 2.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 0.9468 1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7353 1.9520 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 1.7545 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9106 0.4613 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7751 -0.6354 -0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1308 -0.4305 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6134 0.8597 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1492 0.2032 -0.9674 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 1.4838 -1.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 -1.0354 -1.7510 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0751 1.0156 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8755 0.1033 0.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4374 2.3017 0.2876 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0763 1.7759 3.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5661 1.6038 4.6647 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 3.0056 3.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 -2.2528 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7249 -2.7090 2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 -0.8031 4.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0345 1.9583 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1178 2.9490 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6856 2.5906 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3896 -1.6237 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8332 -1.2570 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4015 2.2862 0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 3.6340 3.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 9 13 1 0 13 14 2 0 13 15 2 0 13 1 1 0 12 16 1 0 16 17 2 0 16 18 1 0 5 19 1 0 19 20 2 0 19 21 1 0 7 12 2 0 12 11 1 0 11 10 2 0 10 9 1 0 9 8 2 0 7 8 1 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 2 22 1 0 3 23 1 0 4 24 1 0 6 25 1 0 7 26 1 0 8 27 1 0 10 28 1 0 11 29 1 0 18 30 1 0 21 31 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. > 2014-08-03 > 104209-33-8 > B3LYP/6-31G* > 3.7923 debye > -1389.01124525 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 10.7033 0.1995 23.9154 0.3736 30.9577 0.1737 59.8946 2.4218 69.3871 0.7525 93.8622 0.7838 115.6483 3.2668 131.2016 0.9032 155.4222 0.1936 195.2077 2.6043 224.2342 1.1010 231.5742 1.1740 235.1530 0.5679 276.1359 0.4076 303.4346 2.7700 328.9561 2.4111 386.3069 4.1690 415.5023 0.4089 421.7262 10.7513 431.6561 36.2967 444.6664 5.9511 461.3598 1.2044 486.0712 1.9138 509.1108 2.6476 524.2723 10.8814 556.7748 85.9383 597.0152 107.4342 615.7792 10.4320 625.7674 140.4063 641.1502 35.8489 642.5656 8.7792 673.1417 166.9708 692.6420 1.7603 705.0195 52.9346 714.0577 124.0122 763.8993 40.8649 774.0062 38.1109 800.0210 0.8514 833.6440 4.0309 841.8161 30.4184 864.6418 0.1056 876.4906 7.2304 944.5894 1.6803 966.5763 0.7353 989.6729 0.1204 998.8362 0.7416 1009.7778 0.0620 1015.0782 4.9801 1033.5916 18.3828 1075.3541 39.4865 1105.6020 60.1742 1108.2348 130.4669 1119.7676 115.5207 1132.3955 80.9514 1141.1709 4.2362 1150.3147 73.3215 1199.5966 21.2253 1203.3669 120.6629 1217.2709 182.3216 1222.1225 182.1076 1307.8756 102.5451 1324.1968 5.5300 1335.7244 7.5570 1361.1621 1.6232 1370.6880 2.0634 1395.7930 127.4179 1397.6765 137.0543 1441.2186 42.0609 1462.5290 19.9644 1522.5213 2.2214 1536.1159 2.5894 1627.6243 3.4965 1630.9568 2.5371 1653.5456 18.5381 1655.3427 13.9273 1825.6479 365.3223 1827.0359 256.7222 3207.8871 6.5094 3224.8085 0.4638 3227.1557 0.1128 3229.1464 0.6287 3233.1631 3.1818 3236.9462 0.3034 3241.2186 0.8252 3249.2707 3.1375 3698.6794 92.3606 3698.9710 84.9960 > 0.44421 GHz 0.14648 GHz 0.13179 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$