NIST 07011500543D 1 1.00000 -501.84126 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 25 0 0 0 0 0 0 0 0999 V2000 0.8643 1.7483 1.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8644 3.2255 1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1376 1.0024 1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1647 3.8969 1.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4398 3.2242 1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 4.8281 2.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3748 1.7827 1.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7554 3.9797 1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1933 1.3377 2.7452 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7121 5.4003 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9650 3.2215 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 1.7071 3.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 1.2411 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 3.2757 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0278 3.7749 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 0.0012 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1344 0.9045 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2767 3.1329 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8745 4.0563 2.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6626 5.9130 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5694 5.3679 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9127 6.0008 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8690 3.0969 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8835 3.7914 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0835 2.2359 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 1 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 7 3 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 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. > 2015-07-01 > 3401-01-2 > B3LYP/6-31G* > 3.7848 debye > -501.841262658 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 60.9173 0.4618 89.9292 4.8032 105.5030 0.5508 162.8537 0.5119 184.5359 0.4853 224.3885 0.1446 234.2488 2.2725 258.3205 3.8994 304.0337 5.5695 336.5799 0.6417 380.7671 2.1029 419.5869 1.8305 425.6124 0.0543 483.4934 5.9078 558.1159 3.8627 585.3451 6.5388 619.1480 17.8055 678.3018 3.9091 820.0383 12.0157 833.5515 1.8579 868.1351 1.2249 873.8803 2.2158 894.0003 3.7874 914.8281 9.7405 942.5452 0.4168 976.9401 0.3000 1014.1606 2.8281 1021.3964 36.6750 1049.0443 0.0161 1061.2243 8.1216 1134.0070 19.7824 1153.9560 8.2619 1157.5702 22.3840 1205.0295 1.8293 1212.8269 3.0843 1219.0826 62.5129 1241.4769 43.9450 1286.5422 8.6643 1321.9373 10.5279 1346.6641 1.6599 1347.8680 18.2898 1357.5273 0.9033 1381.5661 12.0892 1404.9645 19.2122 1423.8844 5.6372 1445.0726 6.2626 1498.5731 5.3478 1506.8962 9.3665 1517.2562 4.1991 1527.0320 2.9287 1532.3679 3.7723 1534.0234 3.2277 1553.8060 14.3431 1799.7871 205.2912 1832.1222 134.4120 3001.6891 8.2666 3035.8074 11.3219 3040.2944 23.7589 3040.7854 11.7088 3041.6088 27.3440 3059.9305 27.7534 3071.2026 15.9483 3096.9166 0.8690 3105.2782 19.7596 3106.6053 80.8137 3130.4937 15.2073 3132.0867 15.1320 3159.9297 11.6945 3160.1531 13.0967 > 1.55032 GHz 0.96964 GHz 0.68466 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$