NIST 06181211503D 1 1.00000 -419.15833 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 19 0 0 0 0 0 0 0 0999 V2000 -1.5643 -1.0888 -0.0358 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 -0.0243 -0.1076 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 1.0579 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2668 0.7266 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9504 1.4320 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1311 0.7105 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 -0.7041 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9401 -1.4271 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 -0.6917 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0891 -2.4368 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1153 2.0353 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 2.5180 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0828 1.2338 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0689 -1.2358 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9415 -2.5125 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7256 -3.0133 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1755 -2.3620 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8036 -2.9553 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 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. > 2012-06-18 > 13436-48-1 > B3LYP/6-31G* > 1.7021 debye > -419.158333407 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 44.9285 0.1045 133.1471 3.3463 223.8716 0.0602 248.9851 1.4863 273.6085 2.1867 440.9893 1.6477 483.2897 1.2779 542.0430 1.2364 575.6918 0.2802 589.1572 6.0643 638.3735 6.9834 748.6324 9.7926 757.5560 36.8714 769.5165 11.7931 783.6294 10.4877 844.4448 14.4655 864.0599 3.4711 920.4795 13.4564 937.1778 1.1141 977.1362 0.0098 1007.3536 34.1597 1037.7576 7.0942 1127.1275 8.7644 1158.9426 0.1878 1165.7075 1.6683 1185.2294 10.0302 1234.2665 0.3837 1263.5956 20.1839 1327.3636 12.4069 1352.9918 1.3514 1415.6154 8.7934 1423.3888 12.4957 1453.3438 22.0940 1485.9247 14.1730 1511.0666 8.0563 1517.5258 15.2238 1538.8431 5.3328 1552.8754 25.8479 1629.8287 0.2767 1672.9191 14.1502 3048.1081 56.9315 3102.1184 25.8898 3181.4628 1.9643 3185.3979 0.1578 3194.3522 8.0987 3205.3357 30.7167 3213.0678 18.3435 3258.7448 7.7827 > 2.75932 GHz 1.28396 GHz 0.88114 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$