NIST 07021504263D 1 1.00000 -809.91834 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 37 41 0 0 0 0 0 0 0 0999 V2000 8.4719 3.9410 6.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6727 3.7269 6.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6767 2.9088 5.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1055 5.2705 5.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5553 3.1919 4.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7448 1.4049 5.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0150 5.5532 4.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8526 2.0466 4.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1805 4.4973 4.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5310 0.8274 4.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7228 2.1618 3.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0408 4.6095 3.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3075 3.4854 3.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9697 1.0095 3.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1185 3.5957 2.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 1.1286 2.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4151 2.4150 1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 4.8320 1.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 2.5138 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5009 4.9072 0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8137 3.7397 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4828 4.4220 6.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0652 2.7086 6.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4238 3.8904 7.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7306 6.0922 5.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6729 1.1429 6.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6956 0.9876 5.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7901 6.5820 4.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8511 0.2633 5.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8656 0.1271 4.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7374 5.6013 3.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3005 0.0296 3.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3157 0.2472 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1307 5.7539 2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 1.5998 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 5.8766 0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0682 3.7999 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 4 1 1 0 0 0 0 4 25 1 0 0 0 0 5 3 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 4 2 0 0 0 0 7 28 1 0 0 0 0 8 5 2 0 0 0 0 8 11 1 0 0 0 0 9 5 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 9 2 0 0 0 0 12 31 1 0 0 0 0 13 12 1 0 0 0 0 14 16 2 0 0 0 0 14 32 1 0 0 0 0 15 13 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 15 1 0 0 0 0 17 19 2 0 0 0 0 18 15 2 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 18 1 0 0 0 0 20 36 1 0 0 0 0 21 20 2 0 0 0 0 21 37 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. > 2015-07-02 > 56-49-5 > B3LYP/6-31G* > 1.1188 debye > -809.918337306 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 49.4153 0.4849 55.1089 0.1904 58.1484 0.0120 108.8679 0.1305 113.2082 0.0102 151.1424 0.3390 179.7317 0.2526 212.0326 0.9067 240.5035 3.6526 256.6868 0.1524 291.9970 0.1590 293.7075 0.1390 347.4744 0.4532 354.6143 0.1078 420.6078 0.6890 458.3339 3.0713 462.3578 1.4873 494.0430 0.8555 513.1745 2.3431 534.9922 1.6999 535.9667 1.6539 558.2289 0.7570 571.0232 3.0197 581.1631 0.1090 600.2911 1.6345 629.4069 0.4184 635.0977 1.3032 656.6741 6.9141 700.0823 2.2892 761.2626 0.0170 761.3578 19.5914 763.6790 5.4802 782.8362 5.9402 789.1142 0.1856 815.4291 8.7087 819.0952 1.8312 825.6459 27.5559 856.9881 5.5822 871.9871 28.7452 882.2690 0.1122 884.7141 2.6801 916.7390 0.1736 941.8707 3.3132 958.2348 0.3205 958.8255 0.2926 968.6518 0.3283 982.5827 0.0957 990.9117 1.7071 1029.5770 1.3835 1034.0545 0.9264 1060.4814 1.6362 1070.7140 8.7331 1075.7555 3.1355 1117.8856 1.4370 1150.2531 4.0637 1179.0219 0.1533 1184.0979 0.6662 1199.8188 0.5075 1205.5659 3.0267 1226.3496 0.0055 1242.0445 1.9090 1251.8606 0.2859 1253.5983 1.4282 1268.4433 3.0815 1286.2059 0.4473 1294.5327 4.6196 1323.9330 3.4742 1339.8803 0.9432 1370.6003 2.1787 1382.2722 14.9572 1404.6534 3.3995 1420.6178 4.2837 1442.2620 1.1186 1444.6303 1.3197 1476.4354 3.9480 1488.6474 2.2349 1499.8431 0.6929 1505.4541 0.8032 1511.1307 3.2354 1518.6012 4.1536 1525.0366 0.9374 1529.8005 5.0172 1553.1351 18.3594 1599.5962 3.1756 1625.5251 12.8125 1649.7294 4.9155 1667.9861 2.1131 1672.8610 0.2174 1680.7353 7.9116 3034.8791 50.4357 3041.9250 16.2898 3052.4663 52.7336 3065.9791 0.1208 3085.5786 42.1420 3090.8103 17.6829 3123.0901 16.0018 3169.3909 10.6292 3176.3531 0.7856 3179.6016 6.5216 3188.4094 9.5986 3190.4911 39.0854 3199.8751 27.8790 3201.4090 22.2238 3207.3936 25.8990 3223.8371 24.4653 > 0.83956 GHz 0.18702 GHz 0.15338 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$