NIST 06261420003D 1 1.00000 -465.90344 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 28 0 0 0 0 0 0 0 0999 V2000 1.3155 1.8296 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6856 2.4356 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 0.9310 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4269 0.3162 -1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 0.9904 -2.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3998 1.7643 -1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1275 0.1231 0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3260 -1.1533 1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6127 -0.1961 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9298 1.0360 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9321 0.9064 -3.4932 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 1.9036 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1635 2.8854 0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 2.9544 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -0.7625 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3169 0.4416 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1751 2.7577 -1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0656 0.7641 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7197 -1.6553 2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2689 -0.9261 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 -1.8724 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0486 -0.7085 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1907 0.7175 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7424 -0.8512 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 0.9306 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 1.5971 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 0.0350 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 1 3 1 0 3 7 1 0 7 8 1 0 7 9 1 0 6 10 1 0 5 11 2 0 1 12 1 0 2 13 1 0 2 14 1 0 4 15 1 0 4 16 1 0 6 17 1 0 7 18 1 0 8 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 10 25 1 0 10 26 1 0 10 27 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. > 2014-06-26 > R516719 > B3LYP/6-31G* > 2.8980 debye > -465.903443333 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 58.0812 2.0636 77.8196 1.7404 100.3199 0.1880 188.5071 0.4754 218.5070 1.3425 228.4637 0.0077 240.9495 1.0630 256.7508 0.0257 259.8591 0.0628 302.0221 0.3927 334.6901 0.3600 422.9993 1.2129 443.0934 2.8763 472.0480 4.5375 490.3414 1.3115 537.6350 0.6393 609.0693 1.7974 641.8206 3.4336 727.4039 5.1865 754.7372 1.5723 824.7569 6.9287 871.7452 3.7233 882.5034 2.6604 934.3581 4.4069 944.5168 1.5116 959.1913 2.4929 965.1920 4.5724 977.3700 1.6116 1010.0658 1.0766 1047.8336 8.4379 1064.1651 9.1745 1078.0543 13.4309 1083.9886 1.2617 1103.3865 7.6117 1139.9650 15.2962 1149.8522 6.0699 1181.3663 19.4440 1195.2762 15.1346 1207.4646 6.1163 1247.8564 1.2771 1279.5498 19.5217 1294.9412 0.8161 1328.0061 4.1980 1346.2307 1.6233 1365.1800 1.8831 1387.3757 6.1041 1420.2068 1.3052 1429.2917 7.1231 1431.4431 1.0978 1448.8134 4.1708 1483.7227 3.9163 1518.3427 0.4763 1519.0348 3.3935 1525.7958 2.1417 1527.2507 7.1092 1529.3742 3.3834 1535.0613 6.9049 1541.7235 5.3269 1840.3957 208.0462 3011.0299 21.0090 3041.7157 27.3641 3044.7450 2.9188 3046.7218 21.0716 3049.7305 12.0286 3050.3373 34.7839 3093.6549 12.1173 3105.0090 2.9561 3110.7502 65.4928 3113.7879 26.8863 3114.9835 49.9492 3115.8748 23.6078 3123.4500 16.4900 3134.3962 17.4078 3161.4459 14.2452 3205.7226 14.9438 > 1.78335 GHz 0.76521 GHz 0.72692 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$