NIST 06301523163D 1 1.00000 -314.47780 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 23 0 0 0 0 0 0 0 0999 V2000 3.1237 1.0048 2.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8207 1.8127 3.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1896 1.6792 2.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1326 3.1682 3.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 0.9675 4.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0203 2.0536 1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2859 2.4216 2.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1970 1.5746 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 0.7139 3.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 0.0720 2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 3.6783 4.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6766 3.8315 3.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 3.0434 4.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 0.8028 5.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 1.4678 4.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7368 -0.0151 3.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5998 2.6346 1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0963 2.6046 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7395 1.1054 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 3.2073 3.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8490 1.7350 3.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9925 2.8834 2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9635 2.0508 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 1.0031 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 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. > 2015-06-30 > 107-39-1 > B3LYP/6-31G* > 0.4193 debye > -314.477799463 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 52.9795 0.0785 110.5764 0.1399 163.7381 0.0826 192.3112 0.1216 231.8410 0.0828 269.7343 0.4625 293.0066 0.0972 298.4140 0.1569 315.3162 0.1729 380.2325 0.1461 390.8516 0.3670 410.2288 1.6918 422.1088 0.3920 458.8173 3.0948 559.9761 2.6917 694.6559 0.2669 777.9728 0.7168 839.6833 2.1614 902.1017 0.2305 918.1455 6.7203 925.0526 32.4451 945.8654 1.0037 949.5585 0.0586 972.7157 0.0600 997.6335 0.4088 1029.6892 1.7612 1058.4182 0.3224 1082.4510 0.8680 1088.8805 0.9874 1188.8914 1.1620 1239.7094 7.3677 1270.9922 14.9925 1295.7762 4.2341 1336.2738 1.1884 1373.5381 1.6884 1426.8914 6.1462 1427.0729 4.0854 1438.8920 6.6486 1457.1002 3.6757 1470.8238 0.7006 1505.3158 1.7319 1510.5647 0.7924 1513.4993 2.4158 1519.4952 1.1700 1522.1244 1.8789 1525.7699 7.8889 1535.8622 4.0229 1541.4916 1.4110 1550.2342 14.9687 1728.1586 12.5296 3022.7472 21.2836 3034.2189 31.1468 3035.1071 13.0437 3036.6472 55.5153 3045.3301 11.9635 3066.0620 21.0266 3090.7216 20.7695 3096.8545 5.0898 3098.9125 3.4126 3102.7441 52.1748 3106.4328 87.2932 3114.8064 28.0292 3123.5784 44.8104 3125.9952 12.6649 3155.4693 10.4917 3230.7414 21.8834 > 2.96961 GHz 1.33582 GHz 1.18877 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$