NIST 07091502313D 1 1.00000 -444.86703 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 26 0 0 0 0 0 0 0 0999 V2000 2.6853 -0.5532 1.6648 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 -0.5887 1.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 -0.3389 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 -0.3041 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 0.8489 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5477 2.2236 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9980 -0.4204 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2711 -0.1572 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4222 0.6806 0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6379 -0.1963 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6813 -0.0061 -1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2532 -0.7651 2.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -0.2383 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4075 -1.2558 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 0.7755 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 3.0301 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 2.3674 0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3149 2.3412 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 -0.4641 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 0.0135 -1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9582 1.4744 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 -0.2818 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7283 0.7259 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2235 0.1499 -2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3184 0.8599 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3404 -0.8800 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 1 2 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 2 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 3 2 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 7 2 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 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. > 2015-07-09 > 85665-88-9 > B3LYP/6-31G* > 2.1460 debye > -444.867028522 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 7.0129 0.2359 35.8079 0.7706 65.3784 0.2184 99.9853 0.5078 211.1536 0.0059 224.4321 0.7820 236.1144 1.1847 251.1860 0.1423 269.3578 0.1774 319.8403 0.0742 385.8152 0.1638 412.8622 1.1442 419.6877 0.1975 461.1117 8.4741 522.2528 3.8712 559.0727 1.4660 653.6559 1.2781 754.3419 0.8654 789.8066 1.1759 823.9327 6.1151 851.3115 10.3156 892.0903 2.2446 909.1209 3.0249 938.2890 4.7589 949.3054 0.3112 972.2486 0.7723 978.9590 0.2156 981.3641 0.0303 1010.7975 4.7386 1030.3990 1.5855 1075.1576 4.8631 1111.3890 2.5697 1143.2169 1.4005 1156.1099 1.6738 1195.6659 14.0657 1204.5358 6.9028 1255.6556 5.7371 1292.4158 0.8714 1310.2109 0.2397 1333.4746 1.5991 1342.1851 2.0326 1387.8579 2.3018 1392.6262 0.7491 1431.1337 3.8978 1441.7742 1.0964 1448.2408 13.8560 1451.2965 4.9765 1504.8170 1.4792 1514.5071 5.9209 1518.8585 0.2606 1520.8860 22.4226 1524.5273 7.4907 1530.3840 8.7065 1535.1213 3.3842 1539.5156 7.9672 1618.0568 29.7255 1658.0453 92.0335 3032.7733 8.7907 3033.9951 40.0780 3038.3414 26.8713 3048.1923 22.3349 3050.1205 10.5382 3076.3091 14.2636 3095.4470 7.1455 3102.3642 15.6200 3103.8264 70.8395 3108.5298 41.4498 3116.8704 42.8558 3130.6148 15.8571 3162.9908 27.8245 3184.7510 15.8221 3193.5157 23.5153 > 2.31917 GHz 0.58851 GHz 0.52944 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$