NIST 06181211513D 1 1.00000 -519.88934 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 27 0 0 0 0 0 0 0 0999 V2000 1.2047 -1.3473 0.0587 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3339 -0.6686 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 0.7519 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2036 1.4857 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0348 0.7709 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3016 1.4106 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4548 0.6622 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 -0.7481 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 -1.4204 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0251 -0.6574 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1152 -2.9242 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 2.9918 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -1.4545 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 1.2573 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 2.4937 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4237 1.1545 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3151 -1.3184 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1191 -3.3577 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 -3.2567 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5989 -3.3354 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2643 3.3583 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 3.4440 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 3.3645 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2611 -1.1800 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2002 -1.2583 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4032 -2.5228 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 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 > 18441-61-7 > B3LYP/6-31G* > 1.8117 debye > -519.889339936 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 76.9709 0.2030 88.1519 0.4915 129.8925 0.0016 154.1103 3.9651 168.4378 0.0003 207.7755 0.5315 217.1441 1.2402 221.5683 0.6791 284.5156 0.8805 328.9781 0.0230 347.7539 2.2073 439.4638 0.7766 474.7592 0.2739 517.9905 5.2268 533.4209 0.0447 541.7085 0.0524 558.8738 4.3810 574.6268 0.9410 605.7854 0.3253 671.1013 0.0350 728.7867 3.3601 782.9604 33.1926 826.3680 1.0744 867.6859 4.0755 888.4066 11.5946 906.2104 1.1145 911.8715 0.0737 972.5924 0.5212 981.9924 4.9121 1008.8926 3.6983 1034.1129 6.8100 1049.9498 0.2290 1068.5705 2.3426 1076.5560 0.8523 1079.0118 4.6942 1114.8475 3.0802 1169.1581 1.2148 1202.9479 2.4613 1235.0419 4.6648 1264.0553 1.1852 1291.8214 0.1308 1367.4265 7.0782 1381.0954 16.1547 1401.7363 1.7617 1431.7845 4.1292 1441.0613 0.5464 1443.1916 0.0464 1455.3769 11.3061 1493.5586 28.4126 1503.7391 5.6184 1512.6026 10.2411 1514.1357 2.3586 1518.0992 8.2867 1519.7272 9.1655 1531.5643 5.9609 1558.8276 30.8352 1625.2662 20.9013 1662.3232 62.4000 1666.2256 7.5049 3044.3217 25.3864 3046.1630 20.0283 3055.5045 27.1779 3094.2016 18.2166 3098.5537 15.5055 3113.8595 13.7451 3129.3247 21.0431 3133.1738 17.0359 3158.2806 8.1718 3178.7254 14.4034 3180.4265 16.8001 3193.8514 21.2477 3211.0149 26.6124 > 1.10496 GHz 0.80164 GHz 0.46862 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$