NIST 06181211523D 1 1.00000 -858.09707 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 56 55 0 0 1 0 0 0 0 0999 V2000 0.8385 0.3786 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2673 -0.0276 -0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 0.3804 -2.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5552 -0.0316 -3.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 0.3710 -4.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8303 -0.0165 -6.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 0.3815 -7.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0854 0.0311 -8.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9627 0.4219 -9.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 0.1174 -11.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 0.4987 -12.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 0.2395 -13.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 0.6064 -14.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 0.4084 -16.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5810 0.7410 -17.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2414 -0.5030 -18.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1761 -1.3037 -17.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 0.9609 0.5441 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0222 0.0065 1.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 1.4812 -18.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 0.4113 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1073 -1.1143 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 -0.0654 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3039 1.4664 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4422 0.4192 -3.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3983 -1.1205 -3.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 -0.0916 -4.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5994 1.4577 -4.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1596 0.4526 -6.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 -1.1023 -6.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 -0.1077 -7.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9031 1.4633 -7.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 0.5294 -8.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8783 -1.0488 -8.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9282 -0.1008 -9.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1953 1.4958 -9.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 0.6508 -11.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -0.9538 -11.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1441 -0.0579 -12.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 1.5628 -12.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5885 0.8080 -13.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 -0.8213 -13.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3382 0.0167 -14.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7228 1.6586 -14.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8134 1.0409 -16.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 -0.6259 -16.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 1.4188 -17.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8053 -0.1809 -19.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 -1.1665 -18.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 -0.6745 -16.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6424 -2.1297 -17.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6408 -1.7385 -16.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 0.3049 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9128 0.8640 -18.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3609 1.7311 -19.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3386 2.4145 -18.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 18 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 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 > 29709-08-8 > B3LYP/6-31G* > 1.3603 debye > -858.097072094 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 12.3729 0.0026 16.0978 0.2590 20.0672 0.8344 28.2405 0.0006 33.5509 0.0236 47.8743 0.1496 50.1269 0.0335 63.4361 0.0659 77.9786 0.0174 90.1157 0.3591 95.6421 0.0411 110.5930 0.0369 120.6551 0.0331 125.2212 0.0833 129.3688 0.1636 148.2235 0.1063 150.3391 0.2152 157.3779 0.3408 169.4009 0.0071 172.8583 0.0331 213.4661 0.5274 220.3513 0.6791 255.3436 0.2749 263.5806 0.0851 272.5753 0.6037 304.7784 0.4326 345.5107 0.7792 370.1956 0.3127 397.7332 1.4089 431.9349 2.0615 446.7979 1.8549 475.1119 3.9483 498.2469 2.8441 518.8972 4.3168 522.2532 19.7014 530.6394 8.0627 635.3048 30.4649 676.6283 93.3428 736.7660 0.2233 737.4967 11.8781 737.9415 1.5319 743.2891 1.4698 757.3109 3.4559 781.4798 1.6356 787.8387 2.0239 813.3167 2.0161 833.1971 1.4769 867.2540 0.8253 883.7942 5.1123 913.2353 1.0351 923.0435 0.6414 965.1079 0.4211 986.2901 1.1738 989.0075 0.7770 995.4237 1.7123 1011.1159 0.6490 1016.3063 0.3526 1026.6816 6.4274 1034.9575 0.8891 1038.4413 3.3826 1052.8592 1.2668 1058.9087 0.9373 1061.3744 1.6782 1070.3819 0.3710 1071.6205 1.3508 1074.4212 2.3657 1074.6083 0.1189 1083.6913 7.2229 1085.9597 2.5815 1120.9642 31.6581 1150.4624 1.0104 1158.6429 33.4151 1166.7922 217.4237 1187.1700 2.0030 1210.8883 0.2330 1228.9526 0.7230 1232.3205 0.4520 1252.3437 5.4648 1257.3136 6.8807 1275.4790 2.0405 1282.8699 3.8990 1296.6971 2.9453 1306.2865 2.0444 1314.6653 0.3286 1326.3185 0.9889 1329.1764 0.8618 1335.5407 0.0367 1339.4753 1.0180 1340.3576 0.2190 1343.9726 1.3705 1347.7179 0.1239 1349.3118 0.8783 1354.0939 1.7825 1354.8411 0.2736 1357.7829 1.9079 1367.9756 14.1140 1384.7174 4.7961 1399.7411 7.3137 1405.8779 7.2204 1417.0841 4.5796 1423.5978 2.3152 1424.7108 2.5948 1426.2916 1.2262 1427.8875 1.1412 1439.6394 0.1974 1440.1115 42.8960 1443.3508 2.8574 1490.7416 13.2671 1512.0382 0.0272 1512.3031 0.0861 1513.1009 0.1553 1514.5970 0.7827 1515.2667 0.1799 1517.1419 0.2075 1517.8850 0.7637 1521.5771 1.1419 1526.8756 1.2871 1530.6122 2.2363 1531.6677 5.3573 1532.9245 2.6796 1534.6403 4.8071 1538.9873 2.1290 1541.2700 2.4896 1544.1629 3.1186 1546.1193 4.0808 1847.2321 240.8677 2999.4131 6.2037 3008.9842 0.1518 3009.5135 0.0794 3010.2611 1.0721 3011.9205 2.0975 3012.8272 0.7060 3013.8788 1.1850 3015.0133 6.7394 3017.3083 5.4103 3019.3724 20.7949 3022.5326 3.6291 3026.3781 4.2448 3028.6295 263.3026 3030.4094 11.6198 3031.0785 2.0985 3032.9251 5.3218 3036.0665 2.4843 3036.8941 62.0335 3041.5838 7.6693 3043.7237 4.9280 3043.8348 21.4616 3045.2137 10.6601 3050.4242 3.7763 3053.7664 36.8537 3055.3286 42.6582 3059.7719 4.6524 3068.1030 3.9923 3071.6269 3.2309 3076.4025 98.4550 3081.5508 214.8577 3097.9837 67.7235 3099.3981 39.3841 3106.2388 39.7426 3107.6877 54.2070 3117.8493 56.9990 3685.9219 42.3205 > 1.85230 GHz 0.03789 GHz 0.03767 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$