NIST 07221416583D 1 1.00000 -484.16205 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 29 0 0 0 0 0 0 0 0999 V2000 -0.2976 2.2291 -1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3986 1.1034 -0.7209 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 1.1864 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3115 0.0330 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 3.2594 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 1.6959 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 -1.0445 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 -0.0415 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3772 -2.1310 0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 -1.1370 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7694 -2.2140 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5357 -3.4083 1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4132 2.7268 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0976 1.8463 -1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2845 0.2023 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2131 1.8506 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4170 4.0424 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 2.7897 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0768 3.7390 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4469 1.6855 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0163 2.7223 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9817 1.0706 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 -1.0431 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2918 0.7613 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1727 -2.9361 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5024 -1.1453 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9539 -3.9642 2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4793 -3.1093 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7891 -4.1123 0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 8 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 10 2 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 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. > 2014-07-22 > 613-48-9 > B3LYP/6-31G* > 1.6072 debye > -484.162053640 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 30.3610 0.2935 40.3214 0.0110 68.8085 1.4016 111.2926 0.2227 117.1278 0.0463 156.3573 0.1096 200.6703 0.0767 225.5864 0.1939 261.2579 1.2757 307.5567 0.8136 315.5885 0.6846 375.7592 0.1069 381.6760 1.9568 430.2055 0.1102 441.2140 9.6353 513.4835 2.3233 524.6819 0.3078 532.9911 4.0290 659.1999 0.0109 676.9734 0.9530 720.2336 0.0697 790.9877 13.6440 796.6814 2.0601 816.9689 33.6090 819.2460 11.7425 823.5266 2.0802 915.4829 0.2616 926.6668 0.8239 940.0069 0.5064 945.2972 0.0771 1018.3289 4.0775 1028.4351 6.4118 1034.7018 15.9226 1075.6016 10.9664 1097.8176 1.3418 1112.3513 23.9731 1128.3175 24.9042 1170.8091 0.2947 1191.9707 22.5722 1233.8346 6.9921 1245.0374 49.0091 1258.7947 3.2797 1314.6909 116.5987 1327.3969 9.5830 1360.9913 0.8220 1376.6798 1.3679 1400.9099 17.2857 1410.2236 141.2806 1433.3782 17.5087 1434.4419 29.3398 1443.6471 2.9844 1446.7889 8.3212 1474.0670 6.1883 1516.3917 2.1037 1517.2936 4.7999 1521.4806 0.4925 1525.0267 2.3814 1526.7157 3.0128 1532.1779 11.3481 1535.2335 2.7334 1549.3455 7.8168 1573.3420 201.2493 1616.7274 9.8671 1680.8672 90.5482 3030.8637 63.7147 3043.6337 22.0767 3047.7710 65.2347 3051.6303 18.8506 3053.5643 31.5415 3080.2788 3.0358 3084.2528 28.3060 3089.2721 34.9926 3114.0054 18.4832 3116.9366 63.8860 3121.0583 28.5104 3135.3364 2.4033 3138.9857 66.8578 3168.2477 25.0208 3170.2949 25.6405 3226.6813 26.5237 3227.5306 10.5386 > 1.72120 GHz 0.55141 GHz 0.45100 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$