NIST 08031401543D 1 1.00000 -410.35546 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 30 0 0 0 0 0 0 0 0999 V2000 0.3801 -0.0824 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5869 0.8299 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 2.2878 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3172 3.1889 0.3766 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9734 4.5946 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0502 2.9586 1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1908 5.4785 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7995 6.9317 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4845 2.4535 1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2266 2.2194 2.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 -1.1183 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3034 -0.0784 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 0.2390 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2684 0.7991 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1553 0.4544 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 2.3322 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6143 2.6324 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 4.6404 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 5.0243 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 2.2352 2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0799 3.8881 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8867 5.4534 0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 5.0511 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6826 7.5476 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1391 7.0010 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2702 7.3792 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 3.1797 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4525 1.5250 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2466 1.8594 2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7136 1.4734 3.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2974 3.1430 3.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 5 7 1 0 6 9 1 0 7 8 1 0 9 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 6 21 1 0 7 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 10 29 1 0 10 30 1 0 10 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 > 102-69-2 > B3LYP/6-31G* > 0.4030 debye > -410.355459337 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 36.6866 0.0082 63.3446 0.0347 73.5214 0.0058 86.9573 0.0171 102.6238 0.0946 109.0199 0.1281 159.9858 0.4540 224.5801 0.5274 238.2677 0.0070 242.0252 0.0247 245.6861 0.4357 249.2265 0.0003 305.2762 0.1264 349.3937 1.1539 350.7910 0.8805 415.3257 3.8940 491.2489 0.5623 570.3277 0.8656 744.9796 4.5948 763.8818 0.2675 767.5209 3.2340 858.8497 15.1468 878.2786 0.1740 896.2300 0.8105 899.0401 3.7482 903.1816 1.8007 922.6989 2.0237 950.0255 0.2681 1043.8671 1.3472 1045.7373 2.5148 1057.0579 1.3952 1097.0321 64.0375 1111.5154 28.6883 1125.3644 0.2379 1133.2777 0.9365 1156.3871 4.9216 1171.6720 8.3048 1236.3138 17.0638 1240.9297 10.5572 1283.4682 4.7096 1303.1559 7.9571 1310.9516 0.3289 1336.9964 0.0368 1340.6185 8.4594 1347.6230 19.1806 1357.8181 2.1345 1365.4331 8.0238 1374.7669 2.9772 1420.3238 26.0769 1425.0251 7.3829 1440.1657 2.0375 1441.3100 2.5616 1441.6130 1.6394 1460.9254 0.8276 1513.3432 1.6851 1515.6653 0.3697 1518.0729 0.6962 1525.4542 0.1947 1528.0336 0.6037 1529.8915 5.1719 1530.7838 6.9802 1531.6211 5.5527 1533.2689 2.7000 1541.6640 4.5291 1542.7736 6.7064 1547.4383 3.2012 2900.6897 32.7268 2910.5847 138.9841 2996.7442 37.5643 3030.3908 34.7540 3039.7794 33.8016 3041.2252 7.6257 3042.0635 27.0563 3042.3973 22.6688 3043.2100 43.1394 3051.5768 32.3901 3052.8572 0.5649 3063.9941 49.8003 3078.2141 0.6866 3080.7816 7.1858 3081.3672 27.9055 3105.4916 54.5251 3107.9647 23.9946 3108.4042 134.3383 3112.9837 34.5976 3114.5369 34.5851 3114.7184 52.7370 > 1.20311 GHz 0.74464 GHz 0.48889 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$