NIST 08031414453D 1 1.00000 -507.45130 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 33 33 0 0 0 0 0 0 0 0999 V2000 6.6395 1.5227 -0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8165 0.5614 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3668 1.8647 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -0.0818 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4308 0.2477 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2385 1.2143 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8270 1.5543 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2331 2.9051 -2.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1957 2.7043 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 3.0506 -0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 4.1830 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 4.5357 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 5.6669 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5089 2.0211 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8168 0.3164 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8223 -0.8372 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5606 -0.2580 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 1.8173 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1936 0.6638 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5986 3.7459 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2122 3.3124 -2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7879 2.4858 -3.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 2.4251 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 3.5973 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7886 3.3301 -1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1405 2.1522 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 3.9018 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7634 5.0802 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2682 4.8176 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9247 3.6392 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9389 5.8956 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 5.3997 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3338 6.5871 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 3 8 1 0 6 7 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 1 2 1 0 2 4 2 0 4 5 1 0 5 6 2 0 6 3 1 0 1 3 2 0 1 14 1 0 2 15 1 0 4 16 1 0 5 17 1 0 7 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 8 22 1 0 9 23 1 0 9 24 1 0 10 25 1 0 10 26 1 0 11 27 1 0 11 28 1 0 12 29 1 0 12 30 1 0 13 31 1 0 13 32 1 0 13 33 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 > 1595-10-4 > B3LYP/6-31G* > 0.5599 debye > -507.451297454 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.8588 0.0144 40.1536 0.0023 53.2296 0.0030 83.6827 0.0074 125.7471 0.0031 130.4321 0.0122 141.8907 0.2310 151.7491 0.0477 189.0992 0.1345 238.9450 0.3087 248.3846 0.0013 282.3297 2.2793 324.3625 0.0929 401.6604 0.1313 409.7600 0.0496 442.1169 0.3559 468.4792 3.8370 527.9523 1.2164 562.8222 0.9977 620.6118 1.2293 736.1866 2.8699 738.8130 2.6580 748.5637 1.6272 759.0032 20.1050 778.5436 13.1645 803.9184 1.0324 849.8475 0.3013 882.5647 0.0762 898.7524 0.2265 904.6272 1.4370 941.4188 0.4934 980.2967 0.0051 1003.5257 0.2283 1012.9871 0.0571 1018.2857 2.5948 1032.5232 0.2334 1058.9197 0.4757 1072.6235 2.2494 1074.7081 1.3001 1075.1796 1.6513 1102.9172 4.5028 1141.8266 5.2385 1163.0996 2.3216 1195.3348 0.0485 1208.6320 0.4497 1233.6354 0.2650 1250.1880 1.3556 1262.1617 2.5782 1285.9545 0.5918 1323.7805 0.2805 1327.4858 1.0090 1335.8048 0.3528 1341.9167 0.1002 1348.3238 0.3475 1362.0331 0.0891 1381.0366 0.9392 1410.5711 1.0453 1424.7502 0.6226 1440.8232 1.1621 1444.0314 0.8245 1491.2996 0.5913 1511.9488 1.2701 1513.5578 0.4781 1517.6172 3.4408 1518.7452 3.2164 1525.4450 7.0755 1529.7378 2.7854 1529.9347 6.0769 1537.4879 1.0657 1542.5069 13.6561 1543.4909 6.6018 1636.3578 0.4338 1664.8967 1.7549 3011.1005 0.5570 3014.8358 9.5841 3026.4147 35.1118 3030.9214 26.5668 3032.6624 0.8442 3041.2677 14.6651 3041.6474 45.9575 3042.8768 69.1444 3044.1089 10.8460 3059.7509 5.0879 3069.9648 35.5898 3087.4273 76.5212 3092.1196 25.7267 3106.0870 68.7973 3110.8629 45.9940 3124.0328 21.0025 3168.4410 16.4160 3174.3512 4.3325 3189.1736 33.1942 3204.6730 31.7834 > 1.95790 GHz 0.25792 GHz 0.24240 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$