NIST 07021506363D 1 1.00000 -582.66403 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 34 34 0 0 0 0 0 0 0 0999 V2000 3.0400 1.8042 2.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0049 3.0983 3.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2877 1.2555 2.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7624 1.0070 2.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 3.8022 3.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4531 3.2534 2.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0581 5.0672 3.7331 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4950 1.9459 2.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6650 4.1234 3.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7770 1.2033 1.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 1.6751 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 0.7523 3.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7017 0.8803 3.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5374 1.8512 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0709 3.5874 3.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3256 0.2472 1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0609 0.0292 1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9329 5.4716 3.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7300 4.4111 4.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6028 3.6305 2.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6376 5.0518 2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4368 0.2293 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0397 1.0581 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5033 2.6574 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 1.8205 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 1.6919 4.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1198 0.1280 3.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6407 0.2432 4.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5112 0.2140 2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1658 1.7703 3.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1438 0.3746 3.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9808 2.8180 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3524 1.1948 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8679 2.0114 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 15 1 0 0 0 0 3 1 1 0 0 0 0 3 16 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 18 1 0 0 0 0 8 3 2 0 0 0 0 8 10 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 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 > 22292-76-8 > B3LYP/6-31G* > 1.6004 debye > -582.664027659 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 32.8633 0.0321 53.2790 0.3518 96.3452 0.0188 103.4850 2.2415 152.7646 0.2867 176.3037 1.2891 187.9828 1.0811 205.7966 0.4383 227.4316 0.0734 234.1581 0.5172 241.8850 6.1540 255.7680 1.1729 263.0729 30.5638 268.7988 0.5060 303.4632 44.9511 321.5107 1.2536 339.5564 5.1378 348.5236 0.2355 388.9206 6.3224 418.0427 4.9441 445.8140 0.8642 482.3087 2.3911 546.5128 1.6594 588.8866 1.2679 632.1232 1.6858 634.9124 3.3683 666.2916 2.0382 730.5679 1.9928 742.4380 0.6578 842.8427 0.5518 875.1859 16.9919 884.1357 2.2445 886.2873 3.0696 938.6088 4.2888 939.7211 1.1950 941.3650 1.2903 972.0598 1.4312 974.1921 0.5830 976.1451 11.8772 1049.4963 44.6287 1063.2172 0.6662 1096.3498 6.3885 1131.4078 1.2902 1135.9024 1.1435 1157.5258 5.0337 1169.9473 3.1955 1182.8793 17.5848 1213.1509 56.8286 1215.0561 16.3887 1245.2894 24.8342 1298.5318 75.4588 1321.9073 6.2398 1348.2627 53.1277 1361.9154 3.0465 1372.0009 2.5572 1386.5288 18.2021 1413.6670 20.5250 1425.2320 2.1265 1427.2792 5.4448 1438.9750 4.5204 1445.8355 1.9679 1452.8625 2.4505 1482.2267 41.7918 1515.3988 0.2388 1517.6735 0.0200 1520.2331 2.3966 1521.9709 0.3519 1522.6541 6.8535 1532.1770 4.9148 1535.6642 1.0445 1538.9880 1.3250 1541.4268 5.2425 1543.4191 0.8515 1553.2750 34.8971 1628.9409 71.0541 1675.2568 30.7421 3009.7599 40.9901 3031.1444 15.4040 3033.1025 12.8837 3042.6525 26.4375 3047.0315 38.0582 3047.5124 15.5527 3048.9145 35.9172 3053.4421 38.1084 3106.7303 1.2345 3111.8243 13.1448 3112.7468 82.0194 3114.8615 57.8370 3118.4898 24.3866 3120.6333 33.3203 3128.2058 15.4450 3132.3652 46.3488 3170.4247 19.2972 3203.2168 8.1011 3204.0785 11.0887 3777.4641 42.3603 > 0.95952 GHz 0.44144 GHz 0.34947 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$