NIST 07111414503D 1 1.00000 -500.21508 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 28 0 0 0 0 0 0 0 0999 V2000 4.3808 -0.3326 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 -1.2235 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4779 -0.7870 -1.1625 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6799 0.5059 -1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2311 1.3981 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 0.9606 0.7264 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 -2.6806 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4334 2.8626 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4658 3.7633 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7308 5.2747 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5415 5.7799 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8369 6.0619 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6716 -0.6797 1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3945 0.8518 -2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1654 -3.3110 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9366 -2.9272 1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5522 -2.9410 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4651 3.1324 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3177 3.0270 -1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4321 3.5461 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5405 3.4814 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7785 5.4549 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7238 6.8592 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2237 5.2908 -2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5153 5.5967 -1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0443 7.1373 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9915 5.7395 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7752 5.9169 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 1 13 1 0 4 14 1 0 7 15 1 0 7 16 1 0 7 17 1 0 8 18 1 0 8 19 1 0 9 20 1 0 9 21 1 0 10 22 1 0 11 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 12 27 1 0 12 28 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. > 2014-07-11 > R221500 > B3LYP/6-31G* > 0.1834 debye > -500.215083362 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 27.6197 0.1330 39.8736 0.0272 52.5216 0.4159 63.0691 0.0149 108.8374 0.0480 150.7275 0.8088 211.8761 0.0492 222.3658 0.0229 250.4217 0.0060 280.4719 1.2116 325.1275 0.1989 374.8718 0.3145 398.8763 0.0672 418.5694 0.3775 423.9319 12.6673 445.1594 2.6137 524.2265 0.3040 576.2414 0.0735 661.5509 0.0657 760.7410 2.8494 770.0727 0.7442 796.2935 0.6390 841.8839 0.4785 885.9867 0.3732 913.5083 3.6800 939.3322 1.0323 949.9988 1.2682 963.6744 0.2358 972.0082 0.1232 983.1435 0.1284 1018.5338 0.0850 1039.8930 4.2611 1057.9006 32.8562 1074.4207 5.5508 1125.9384 0.6084 1150.0109 4.0623 1204.0730 5.0042 1227.9994 4.0217 1256.2764 0.5993 1259.1833 11.1452 1282.1039 13.9807 1306.4679 0.0670 1327.3950 7.5988 1349.6818 8.9034 1366.3777 6.8438 1384.6830 23.6816 1391.3103 38.4811 1411.6710 7.9910 1430.8405 4.7871 1440.0207 1.3778 1449.6934 3.4153 1504.6611 0.4933 1506.1992 5.8404 1515.7502 11.6637 1518.2518 2.8938 1521.9982 0.9254 1527.6149 2.8223 1531.0816 57.8080 1535.3531 2.7965 1541.2254 11.2254 1585.4428 0.5608 1634.2953 0.2410 3005.2552 10.5816 3024.0872 16.5643 3035.6764 27.2403 3041.5110 31.2673 3047.5390 31.8620 3056.0239 18.7849 3072.0833 3.0373 3097.5680 1.6241 3099.4693 19.9922 3104.6222 83.1714 3109.7339 48.1391 3114.8134 45.1520 3115.3988 12.8539 3136.4233 12.6294 3165.1419 59.8882 3169.5896 4.7216 > 2.78235 GHz 0.35804 GHz 0.33648 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$