NIST 07021513063D 1 1.00000 -1455.22688 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 47 49 0 0 0 0 0 0 0 0999 V2000 2.8367 -0.6293 0.6824 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4063 -0.4499 0.3748 P 0 0 0 0 0 0 0 0 0 0 0 0 0.4867 0.3325 1.4421 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0443 0.3984 -0.9561 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 -1.8563 0.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 -2.0264 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 1.6699 1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 0.2708 -2.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2414 -1.9159 -1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5386 -2.4020 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 0.8745 -3.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8342 -0.3794 -2.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 2.5268 1.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9553 2.0758 2.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8944 -2.6357 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9550 -2.5596 2.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 -2.5106 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5976 -2.1546 -1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 0.7873 -4.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4037 1.5932 -2.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6343 0.1315 -4.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3348 -0.4488 -3.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1995 3.8423 2.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7324 2.0431 1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0416 4.2807 2.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 3.3971 2.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5701 -1.6615 -2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3811 -0.8066 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7745 1.3658 2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5404 -2.9284 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7139 -2.9191 3.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 -3.2729 2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5598 -1.6103 2.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4821 -2.7014 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9967 -2.0710 -2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8821 1.2475 -5.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 2.4210 -2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8231 2.0009 -3.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1477 0.9243 -2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0238 0.0795 -5.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 -0.9555 -3.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0393 4.5324 2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6595 1.6795 0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1121 1.2080 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4715 2.8491 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 5.3088 2.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0884 3.7267 3.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 18 2 0 0 0 0 9 27 1 0 0 0 0 10 16 1 0 0 0 0 11 20 1 0 0 0 0 11 19 2 0 0 0 0 12 28 1 0 0 0 0 13 24 1 0 0 0 0 13 23 2 0 0 0 0 14 29 1 0 0 0 0 15 10 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 15 2 0 0 0 0 17 34 1 0 0 0 0 18 17 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 12 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 14 1 0 0 0 0 26 47 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. > 2015-07-02 > 78-30-8 > B3LYP/6-31G* > 3.6582 debye > -1455.22688322 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.4329 0.1197 18.2996 0.1413 22.2484 0.1852 28.9007 0.0612 36.3824 0.2421 44.7769 0.1290 77.5137 0.1476 92.3641 0.2976 102.4871 0.3583 114.8668 1.0613 122.0864 0.1348 133.9346 0.0838 152.6605 0.1070 157.9836 0.0607 172.6202 0.3213 209.9822 6.2007 224.2207 3.2649 225.6998 8.6796 247.0027 4.2474 254.5991 1.1304 281.0335 0.9243 300.8178 3.4950 330.9818 0.9246 351.0639 2.4893 392.7186 11.4193 407.5870 15.6296 445.0659 0.6227 453.6170 1.3145 456.9499 3.6959 461.7307 8.4067 473.3970 2.5559 506.0620 3.1236 513.6783 22.4125 530.7735 48.0303 542.3162 49.3829 552.7281 15.3810 560.1022 11.9151 564.2637 4.3642 599.2121 10.7187 609.9278 16.2589 613.3698 10.5328 705.7329 6.3104 719.0743 7.2287 721.5324 4.4218 724.8405 4.7569 746.1837 9.5066 749.8891 4.9449 774.1405 34.3946 778.7142 64.4139 779.6631 45.8359 802.7980 1.6030 817.7546 46.9878 820.8733 48.6244 876.2922 0.4068 880.6727 0.9257 882.3232 1.0228 925.5699 20.0245 943.6428 275.8205 946.5874 130.8102 950.1430 1.9820 953.2210 144.4787 964.0147 424.2406 980.9423 7.4329 983.7424 2.6772 984.8041 6.1728 1018.6889 4.3672 1019.8288 3.4266 1019.9572 5.5963 1073.9127 3.8527 1074.4633 7.7864 1076.0251 11.7132 1078.0594 7.9894 1078.4733 3.9248 1079.9507 14.9035 1135.7557 154.0380 1137.9755 130.2230 1144.8401 25.9546 1192.3370 15.8724 1194.0950 54.7912 1195.0105 17.8916 1198.2529 150.6124 1201.0317 103.1214 1218.4709 14.9414 1253.1833 102.8007 1254.5426 109.2296 1265.8149 55.6497 1307.4757 145.2138 1316.4280 0.2133 1321.0542 3.5769 1329.3977 45.7946 1350.0275 0.6382 1351.8675 0.6020 1352.7939 2.3303 1443.9008 1.6240 1445.7911 1.1721 1446.4511 2.4312 1488.1651 19.8689 1488.8770 27.4085 1489.6562 9.8022 1509.1807 4.3103 1509.7700 3.8553 1511.1164 2.3776 1525.0173 11.1715 1527.6819 0.2675 1528.4794 4.1047 1539.7610 92.1306 1541.1009 139.5307 1544.4645 27.3020 1639.5084 11.2105 1643.0227 16.6353 1644.2874 9.3799 1660.7837 12.5802 1663.1495 6.1019 1664.1188 0.4438 3050.0918 20.4937 3055.1289 18.5295 3058.7018 17.6893 3103.1694 11.4600 3110.2495 12.4795 3118.0663 8.5019 3131.8323 20.7597 3134.0284 19.7278 3136.6787 17.6498 3182.1384 5.3948 3182.3551 6.6577 3183.7293 5.3795 3196.1015 11.6579 3196.1296 15.7894 3196.4836 15.2574 3210.0232 25.6216 3211.0054 27.9745 3211.3674 23.5719 3225.2011 3.0652 3234.0152 0.5589 3238.4621 2.6834 > 0.20692 GHz 0.18806 GHz 0.13114 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$