NIST 08091211023D 1 1.00000 -543.33783 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 31 0 0 0 0 0 0 0 0999 V2000 -7.6253 -0.4882 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6840 0.4506 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2877 -0.3059 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0985 -1.9446 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4435 -0.1619 2.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2379 1.8939 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8167 2.1235 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0749 2.9653 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8959 1.1370 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4445 1.4125 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5326 2.9527 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1807 4.3254 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2181 1.9355 0.3127 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6350 0.3811 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8924 0.1133 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3486 -0.7994 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4822 -0.8285 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2562 -2.2139 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3604 -2.6403 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0448 -2.1017 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7207 -0.8456 2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0857 0.8612 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3942 -0.2682 2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4998 3.1550 -0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6291 3.9553 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2565 2.4734 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8178 1.0984 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0960 0.8396 -1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7439 4.8736 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0075 4.9314 -0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2544 4.2076 0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 1 5 1 0 6 8 2 0 8 11 1 0 9 10 1 0 11 12 1 0 11 13 2 0 9 7 2 0 7 6 1 0 6 2 1 0 2 1 1 0 1 3 1 0 9 3 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 5 23 1 0 7 24 1 0 8 25 1 0 10 26 1 0 10 27 1 0 10 28 1 0 12 29 1 0 12 30 1 0 12 31 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. > 2012-08-09 > 16695-73-1 > B3LYP/6-31G* > 3.3819 debye > -543.337828012 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 47.0974 1.9797 58.2296 2.4073 104.9565 0.0932 109.8270 0.0984 127.8099 1.6086 150.1160 0.2587 180.5258 0.6664 224.0154 0.1237 242.8595 0.0366 251.6970 1.9589 263.3732 1.3936 278.7049 1.3993 301.2925 1.4082 331.5451 0.3962 362.5718 0.4894 408.1181 0.4750 435.6937 0.9749 452.0108 0.4843 481.4332 1.4549 508.3155 0.4953 558.7460 19.1248 576.9517 7.7641 607.0097 0.2712 685.5948 5.6983 807.5920 0.1474 839.5905 0.4773 863.0730 3.5638 886.4308 6.3132 898.6626 6.1555 919.5086 4.6736 934.0308 15.0354 943.0095 0.3689 959.6716 3.4820 960.9792 17.6921 991.2303 58.5422 1016.3626 1.9873 1040.1186 0.3144 1049.6673 5.5803 1054.6924 2.7500 1069.6636 2.0409 1167.1686 7.7207 1170.3923 17.1139 1191.1112 4.8651 1209.4862 140.9729 1223.8185 8.6972 1279.0615 42.5886 1298.8353 1.3022 1323.0127 3.3905 1334.8625 1.0916 1370.1720 13.4524 1406.8941 16.3941 1411.9465 19.2788 1428.1463 7.7301 1429.9266 62.3995 1442.3887 8.0099 1449.4184 9.0740 1492.7674 6.4155 1496.4909 10.3223 1502.7385 2.1808 1505.6711 7.3461 1506.9113 9.0391 1516.3453 2.1711 1517.6979 2.7012 1524.5232 4.4726 1533.8033 2.9150 1540.5533 4.7318 1636.9511 430.5607 1697.7152 56.1980 1759.8681 98.2023 2994.6738 24.4426 3010.2639 17.7355 3027.3005 34.0746 3036.8521 30.3926 3037.7198 30.1702 3045.2671 4.2154 3046.6559 33.1004 3071.8511 20.1127 3101.5528 12.8656 3101.7870 20.6504 3106.8728 24.9457 3110.6544 40.1737 3124.2061 24.3154 3126.1121 20.9489 3145.8954 6.4136 3149.5899 6.4595 3160.9208 30.9216 3165.8280 17.9911 > 1.19700 GHz 0.50028 GHz 0.38816 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$