NIST 06191420443D 1 1.00000 -915.50709 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 13 12 0 0 0 0 0 0 0 0999 V2000 0.0550 0.8254 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2673 1.7485 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 3.2337 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 3.5012 1.7938 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 4.3295 0.2331 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 -0.2059 -0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5949 0.8347 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5499 1.1226 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9206 1.6571 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 1.4419 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2656 3.5476 -0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2606 4.8126 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 4.1366 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 2 1 0 3 4 1 0 3 5 1 0 1 6 1 0 1 7 1 0 1 8 1 0 2 9 1 0 2 10 1 0 3 11 1 0 4 12 1 0 5 13 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. > 2014-06-19 > R510840 > B3LYP/6-31G* > 2.2444 debye > -915.507092577 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 99.7845 1.3323 203.3422 2.7636 217.5812 11.5547 221.4782 1.6366 241.3616 5.6171 274.1209 28.1038 361.4879 3.1416 369.4179 1.2029 625.0075 2.1948 749.5201 15.0269 804.6260 7.1583 856.5005 9.3168 927.0582 3.3332 964.1456 1.0398 1049.1391 0.5358 1109.8203 3.4784 1141.2666 3.1940 1234.1486 42.5977 1277.0059 8.1291 1343.1982 6.6726 1388.7349 0.3900 1445.2961 2.8534 1512.9612 1.5619 1527.2144 7.2733 1534.7104 6.0360 2646.7939 40.3279 2689.6754 12.3133 3051.4235 15.7997 3052.7279 22.0130 3086.1330 1.0806 3102.9148 9.8230 3118.6594 38.5746 3134.7180 27.3795 > 3.56247 GHz 2.23414 GHz 1.45405 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$