NIST 08031215063D 1 1.00000 -1070.64173 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 38 40 0 0 0 0 0 0 0 0999 V2000 -0.5513 4.7118 -0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2402 -1.6601 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 1.1731 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9671 -1.1464 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 0.2546 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3676 0.7755 -0.7716 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4130 -0.0153 -1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1864 -1.4560 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0322 -1.9843 -0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9428 0.6163 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -0.7700 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 -0.8776 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 0.3891 1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0007 1.3248 1.1287 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4038 0.5465 -1.6585 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 2.5178 0.2121 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4371 3.2103 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 5.3856 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3346 6.7909 -0.2519 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5573 5.1097 1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9845 5.0365 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6417 5.2654 -2.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4763 4.9040 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 -2.7340 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9997 -2.0655 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 -3.0620 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0908 -1.7818 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8543 0.8007 1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4881 2.9789 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 2.8971 -1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0879 7.3015 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3218 5.7052 1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7346 4.0552 1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4206 5.3928 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 3.9991 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9829 5.1856 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7608 5.6769 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 6.2209 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 7 15 2 0 3 16 1 0 16 17 1 0 1 17 1 0 1 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 1 22 1 0 13 12 2 0 12 11 1 0 11 2 1 0 2 4 2 0 4 9 1 0 9 8 2 0 8 7 1 0 7 6 1 0 6 5 1 0 4 5 1 0 5 3 2 0 3 10 1 0 11 10 2 0 10 14 1 0 13 14 1 0 1 23 1 0 2 24 1 0 8 25 1 0 9 26 1 0 12 27 1 0 13 28 1 0 17 29 1 0 17 30 1 0 19 31 1 0 20 32 1 0 20 33 1 0 20 34 1 0 21 35 1 0 21 36 1 0 21 37 1 0 22 38 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. > 2012-08-03 > 31575-93-6 > B3LYP/6-31G* > 7.1294 debye > -1070.64173201 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 24.0943 0.8193 30.5806 0.3711 51.3226 1.3570 63.7153 2.3710 77.4234 0.5611 105.7146 2.2306 127.3529 2.1009 174.2661 0.7636 179.7119 2.5782 203.9223 1.1818 231.1248 2.7687 245.7427 7.5688 251.8399 44.4950 257.9479 37.1011 271.7505 9.0760 288.1617 0.3115 295.8629 1.5110 311.0178 3.4135 359.3775 4.0489 372.8416 3.9762 389.2271 3.5229 398.6765 5.3239 409.6391 0.5325 423.0523 10.9839 435.7517 4.7716 454.8364 8.7446 500.8658 4.2331 512.2570 100.0381 529.8400 33.0806 563.8615 18.2591 571.3981 0.6605 588.8820 6.5884 607.9157 4.2344 621.7199 0.3888 663.0927 1.4494 693.7631 10.4471 723.5235 3.9963 736.0765 3.1436 742.7159 19.7250 756.0187 11.2821 773.0321 28.1297 824.2823 9.0795 835.6660 10.3742 843.8121 2.6285 860.0080 2.7644 876.5330 45.5310 879.7374 21.8010 890.7696 8.2792 945.1373 0.6099 957.6231 14.2427 1002.6962 76.6478 1006.8871 0.7286 1014.8941 47.0236 1020.0238 45.0027 1059.6106 16.4972 1067.3715 24.1525 1090.5893 97.7227 1104.7373 34.5585 1118.2630 22.8857 1131.8086 130.7096 1149.2585 89.3256 1159.9742 12.9056 1177.7832 196.8382 1207.6635 8.9504 1209.7271 46.7192 1233.1991 15.7111 1247.0712 42.6919 1263.1116 11.7536 1298.4928 22.9228 1312.1788 30.6337 1329.4641 33.9609 1366.3568 100.6903 1376.4085 42.5875 1390.3238 5.8126 1408.8135 0.9198 1419.7088 21.8931 1431.1493 11.5056 1439.8171 76.1968 1449.5378 1.3232 1470.6030 86.4175 1477.8582 62.7857 1510.3278 19.5757 1513.2790 0.6411 1520.1250 0.8300 1528.9526 1.0047 1540.4839 16.0454 1554.1762 2.7806 1603.5204 6.4821 1629.8337 101.8949 1666.1596 11.7907 1681.5663 67.9118 1844.0155 595.9993 3001.5314 38.3724 3041.8672 11.0597 3048.0136 42.2944 3065.9300 30.3636 3109.1178 20.7635 3115.7507 31.1560 3126.5734 13.4883 3141.8549 12.2378 3163.5274 10.4057 3188.5707 10.6407 3204.9706 7.5440 3242.1389 1.5587 3272.0462 2.2928 3304.0982 0.8258 3693.9239 75.5827 3752.4411 14.4106 > 0.38107 GHz 0.20792 GHz 0.14193 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$