NIST 08021414073D 1 1.00000 -661.26942 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 40 40 0 0 0 0 0 0 0 0999 V2000 5.9608 2.1614 -0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8549 1.7838 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2396 0.5768 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7162 -0.2890 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8353 0.1221 -1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4436 1.3195 -1.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5533 3.3286 -1.1042 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0098 -1.6198 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4928 -1.3914 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 -2.3629 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1258 -1.8754 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2468 -2.5168 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6154 -3.8387 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -2.2352 1.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 -1.9816 1.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6490 -2.7448 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2532 2.4287 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1791 0.3233 2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4439 -0.5069 -2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5276 1.6158 -2.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8627 3.8079 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2202 -0.4163 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4582 -1.2458 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 -0.7882 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4023 -2.0280 -1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 -2.1267 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 -3.6057 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6349 -2.2969 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7231 -4.4568 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 -4.2497 0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 -3.9664 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 -2.5234 2.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -1.2037 2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 -2.8798 2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3047 -2.0073 2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 -1.2716 2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8307 -2.9743 2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7378 -2.7386 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2861 -3.7323 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4389 -2.6235 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 4 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 10 13 1 0 10 14 1 0 1 7 1 0 8 15 1 0 8 16 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 2 17 1 0 3 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 9 22 1 0 9 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 12 27 1 0 12 28 1 0 13 29 1 0 13 30 1 0 13 31 1 0 14 32 1 0 14 33 1 0 14 34 1 0 15 35 1 0 15 36 1 0 15 37 1 0 16 38 1 0 16 39 1 0 16 40 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. > 2014-08-02 > R592015 > B3LYP/6-31G* > 1.3041 debye > -661.269416092 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 35.5767 0.6797 48.6333 0.0999 58.0350 0.0335 88.2828 0.0041 119.1391 0.0465 152.8002 0.1835 188.6983 0.3328 207.1964 0.1694 223.9635 0.7930 249.2237 0.0438 259.2074 0.1262 273.9673 0.1904 299.0228 0.2689 301.0484 0.1053 321.0937 0.0998 345.4765 4.7160 353.8834 104.0823 358.9680 9.1440 375.0140 0.2863 379.3301 0.7455 390.1134 0.1786 407.0780 5.8433 417.3087 1.3050 423.6471 0.1554 459.0928 1.6851 473.5226 0.7710 506.3774 2.6740 569.2673 9.2141 584.2218 4.4034 659.1708 0.7688 695.6716 3.2938 723.2614 0.2041 748.0689 4.0619 789.5484 1.1144 798.7971 5.8417 813.0206 11.8454 843.3949 22.4552 854.3543 14.6247 861.5850 1.6249 898.4417 1.2171 933.9386 0.1012 950.6153 0.5740 953.2184 0.8200 963.1174 0.1612 975.7271 7.6940 983.5663 1.1859 1012.0023 0.4304 1032.3082 2.7178 1037.1772 1.6017 1039.4248 0.8372 1073.3514 0.1943 1092.2687 2.8533 1127.0057 1.8122 1138.0548 16.8063 1163.1250 3.1368 1204.6931 97.1378 1210.4306 122.8802 1220.9691 2.8465 1227.5987 9.9309 1246.4081 2.8749 1252.6803 7.9169 1278.3150 20.2041 1312.0026 85.8677 1324.2310 2.1872 1345.3012 8.2922 1383.4176 36.5382 1385.2225 2.1247 1391.6288 5.5970 1404.3791 0.7477 1430.7381 3.5930 1431.3734 11.8387 1441.2344 2.3597 1453.6220 6.3396 1454.8673 3.3515 1477.3724 23.6865 1499.2129 0.5706 1514.0485 1.4490 1514.5939 0.2022 1520.4360 0.5791 1521.7682 1.6879 1529.3009 5.3797 1536.4980 3.3160 1539.1316 3.0310 1542.5002 13.8501 1548.2247 1.9526 1554.0503 14.0512 1554.9905 6.9311 1567.3194 93.2315 1646.8859 19.2235 1675.8677 44.4536 3019.5048 6.5263 3028.5718 49.1338 3046.7498 25.4353 3050.2073 4.2825 3051.5115 19.4276 3053.6940 12.8605 3055.6579 27.5816 3061.3341 13.4796 3065.6864 38.7644 3107.1573 23.3052 3107.9890 45.5349 3114.1583 31.1099 3115.7972 79.4194 3120.3322 2.9597 3121.1909 54.4889 3125.8008 48.3736 3130.0637 19.7761 3147.9410 37.7280 3151.4615 32.4735 3163.1182 27.1338 3195.7060 12.7757 3214.6902 14.4415 3222.4353 8.0852 3750.5848 43.8249 > 1.03616 GHz 0.23968 GHz 0.22700 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$