NIST 08031215103D 1 1.00000 -784.63690 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 6.4094 1.8739 -0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4135 2.4212 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6751 1.5974 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9330 0.2312 0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9324 -0.3292 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6684 0.5048 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1618 -1.8009 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2740 -2.4233 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5045 -2.5082 0.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2949 -3.8574 -0.5216 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4960 -4.8229 -1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3219 -4.4688 -2.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0373 -5.9517 -1.3476 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4275 -3.6090 -2.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1911 -3.3734 -3.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8500 -3.9867 -4.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7554 -4.8540 -5.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0049 -5.1043 -3.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9831 2.5126 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2124 3.4885 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8999 2.0231 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3728 -0.4272 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4446 0.0952 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2205 -1.9467 -0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1167 -2.1625 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6646 -4.1668 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7142 -3.1495 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0559 -2.7173 -3.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4409 -3.7980 -5.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4938 -5.3418 -5.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1698 -5.7971 -3.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 7 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 5 7 1 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 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 12 18 2 0 1 19 1 0 2 20 1 0 3 21 1 0 4 22 1 0 6 23 1 0 8 24 1 0 8 25 1 0 10 26 1 0 14 27 1 0 15 28 1 0 16 29 1 0 17 30 1 0 18 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. > 2012-08-03 > 4190-14-1 > B3LYP/6-31G* > 6.6606 debye > -784.636904605 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.4468 0.1215 29.8408 0.0616 43.2022 0.1016 62.3608 0.1235 74.7782 5.3544 123.4482 0.8882 146.0909 1.8848 175.6358 2.0546 190.0174 0.1533 233.7834 1.3324 262.1699 17.1547 327.5942 10.9854 385.8781 2.2065 411.8987 0.0536 419.2681 0.0728 428.4466 0.2967 451.1124 2.8643 472.1457 2.1776 563.4308 18.0643 590.6449 13.4412 621.8007 61.1780 631.2867 3.1109 633.6981 11.3055 679.0390 2.1084 686.4271 6.7360 703.7712 25.7460 715.9297 20.7691 759.9517 3.2721 769.9258 130.1350 775.9748 18.4634 810.6779 15.0803 828.4994 10.8818 864.1049 0.3087 867.6599 1.9708 942.5352 1.3165 946.5937 3.7861 977.9391 1.7255 984.8938 0.4850 1002.1091 0.2511 1006.5094 13.4824 1006.6288 55.6922 1018.8370 0.2780 1019.1039 0.0339 1021.0545 1.5734 1055.0354 5.6555 1058.4546 0.6200 1111.1288 8.4078 1117.3342 3.0165 1133.1763 7.0166 1193.7381 2.3847 1195.0242 26.4329 1196.0257 5.4391 1211.0447 12.6931 1215.6821 14.7789 1254.3282 54.2253 1262.1578 158.4613 1344.5344 16.5126 1348.4641 1.4202 1363.2191 12.1394 1367.4198 10.0725 1371.5687 0.9717 1392.7964 455.8301 1482.3172 47.5082 1493.8699 29.0579 1496.7947 4.9805 1520.6974 29.4053 1541.9949 2.2592 1544.1344 0.1629 1638.2873 12.7906 1638.6376 4.7523 1659.2242 24.3920 1661.6873 7.2782 1764.0346 482.0352 1775.3637 59.0049 3006.7207 45.8328 3080.9978 13.2598 3183.8374 0.2592 3189.6974 0.1597 3194.1389 9.5930 3199.7723 6.9753 3204.5781 33.9387 3208.6606 25.9556 3212.3706 15.1502 3217.1004 11.8574 3224.7587 5.3730 3229.2008 5.6514 3529.1498 106.3142 > 0.80861 GHz 0.19644 GHz 0.16596 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$