NIST 07071503003D 1 1.00000 -615.13621 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 27 0 0 0 0 0 0 0 0999 V2000 0.8249 1.0211 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 -0.1693 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4769 -1.4407 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 -1.3569 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 0.0261 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6796 1.3059 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5999 1.6844 1.1521 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 -0.1182 -0.8779 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8586 -2.3974 -1.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1685 1.9143 1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8329 2.3662 -0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7886 -2.4805 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 -1.5304 1.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4654 0.0722 0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6928 0.0440 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1342 1.1868 2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2040 2.2567 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5451 2.7658 2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 2.0112 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3139 3.2915 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8947 2.5930 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0238 -2.3853 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 -2.4488 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 -3.4597 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1797 -0.8035 2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1402 -2.5303 2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4673 -1.4188 2.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 10 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 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 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. > 2015-07-07 > 57744-39-5 > B3LYP/6-31G* > 5.2915 debye > -615.136205009 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 35.9428 0.3570 43.6519 0.2213 115.3021 0.2427 167.6997 6.8870 191.7320 0.4861 211.4898 0.4299 229.9094 0.5989 240.4741 0.1086 267.5979 0.7042 278.5516 0.6654 292.0893 1.4052 308.1946 1.4951 312.9767 3.8652 326.0894 3.4526 338.1088 4.5044 361.1209 2.9706 376.4754 3.7606 402.8753 2.9995 444.9489 1.1343 470.5830 3.2486 537.8033 0.9515 612.7682 5.5225 636.1242 1.1654 711.4833 0.6633 820.1151 3.8642 828.3198 1.1443 848.4942 4.8311 906.5103 2.7745 940.0190 26.0151 954.4639 18.9686 966.9108 1.5569 978.4058 5.9861 999.1341 14.1461 1023.0981 20.9769 1045.1771 4.5177 1065.8773 57.3185 1112.9617 18.1082 1128.6418 12.0961 1184.1843 1.7151 1210.2386 2.7963 1242.0370 5.5180 1247.8468 7.7170 1293.3605 12.9562 1345.9630 1.1910 1386.2399 0.1764 1422.5427 2.8319 1429.8310 6.9135 1446.2386 3.8170 1450.8674 8.1421 1506.3705 0.7703 1513.4518 0.3476 1515.4328 1.8460 1519.0729 1.2236 1521.3050 6.7234 1529.4344 2.0333 1531.2739 10.0017 1540.2625 21.5529 1542.0148 0.6525 1798.9041 118.7203 1807.3196 149.2146 1834.2074 18.0830 3038.2053 10.8563 3047.2021 22.8320 3050.8763 14.1643 3059.7432 15.7801 3062.4921 18.0030 3081.0549 15.3762 3113.4406 20.3180 3119.5827 17.9014 3124.7607 28.4157 3125.9029 27.8573 3129.1116 9.8251 3134.8768 14.2572 3143.8701 17.7773 3152.3204 14.0207 > 1.05371 GHz 0.77960 GHz 0.58510 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$