NIST 07011506173D 1 1.00000 -466.93408 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 29 0 0 0 0 0 0 0 0999 V2000 2.0364 3.3233 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 2.3886 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4496 2.7611 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5495 3.5955 1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6852 1.4346 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8581 3.0847 1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3032 5.0468 1.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9837 0.9262 0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0593 1.7502 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0719 3.9385 1.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5208 5.7536 2.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7885 5.4424 1.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 3.6574 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 4.2385 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0543 2.9066 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 1.4955 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 2.0586 -0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 0.7854 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4602 5.1103 2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 5.6028 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1496 -0.1071 0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0752 1.3643 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8957 3.6762 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 3.6830 2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6601 5.4182 3.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3350 6.8339 2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6525 5.7583 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6464 6.0020 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 4 7 1 0 0 0 0 5 3 1 0 0 0 0 5 18 1 0 0 0 0 6 4 1 0 0 0 0 6 9 2 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 5 2 0 0 0 0 8 21 1 0 0 0 0 9 8 1 0 0 0 0 9 22 1 0 0 0 0 10 6 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 10 1 0 0 0 0 12 27 1 0 0 0 0 12 28 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 > 42775-75-7 > B3LYP/6-31G* > 0.6853 debye > -466.934076078 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 72.4676 0.0084 99.2348 0.0685 124.7137 0.1635 197.4194 0.1071 204.5449 0.1525 273.8067 3.5001 307.3769 0.7484 311.7140 1.2357 319.1904 0.1062 423.4578 0.4142 445.8912 0.8211 464.2131 0.7903 506.9641 0.1566 522.9609 0.1964 554.8037 0.0214 609.6737 0.5378 662.6487 0.3225 721.0509 1.9196 773.2362 13.0359 802.3189 1.1847 819.0469 13.9723 851.6112 5.2465 860.9605 1.8616 891.4175 0.7586 910.1587 0.6676 932.6563 0.7913 968.9800 0.4158 975.4217 1.8431 998.5980 0.1637 1040.0020 0.7942 1084.9765 0.0172 1092.0564 0.9753 1110.3004 0.3450 1117.8692 0.1245 1128.2716 2.6962 1170.4025 0.7383 1201.6077 0.1464 1204.9581 0.0435 1206.5209 0.4174 1245.6829 0.4529 1271.3045 0.4116 1292.0548 7.5673 1313.2088 0.5207 1324.8697 0.8261 1337.9286 3.8232 1376.9591 10.4886 1385.7176 2.7682 1390.3099 0.4126 1398.5012 4.3951 1413.6222 7.1935 1441.2119 1.7281 1490.1004 4.1260 1502.9925 3.8561 1510.7236 6.5543 1515.3733 3.4302 1519.2184 8.0124 1522.0639 5.8333 1532.1490 5.2799 1533.4254 0.7619 1540.0574 3.5220 1642.4088 6.9238 1654.1492 2.4965 3001.5867 24.6584 3009.2640 22.9111 3016.5326 26.7173 3028.8839 19.3440 3034.2039 26.6344 3039.7131 20.7080 3051.1990 26.6303 3062.8239 54.1512 3064.0742 21.0606 3077.7829 68.8836 3081.5094 58.5030 3117.9782 36.8350 3118.6966 35.3710 3168.8149 10.3822 3190.7653 27.5973 3215.8423 22.4053 > 1.51217 GHz 0.73478 GHz 0.50852 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$