NIST 07021511403D 1 1.00000 -772.92071 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 38 39 0 0 0 0 0 0 0 0999 V2000 5.6012 1.1973 2.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8575 2.2816 2.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4861 2.2936 1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9620 1.1913 3.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 1.1272 1.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8773 3.5344 1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7788 2.2608 3.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4244 1.2048 1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5729 3.6121 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1194 2.1558 3.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 2.4464 0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9362 3.2253 4.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2970 3.2193 4.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0407 2.1350 4.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4121 2.1230 5.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0210 0.8822 5.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1715 3.2894 5.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3254 0.8045 6.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4737 3.2118 6.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0602 1.9702 6.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1530 0.2108 2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 3.2692 2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3694 0.2058 3.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1595 0.1511 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4437 4.4474 1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4180 3.2667 3.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8606 0.2910 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 4.5837 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4802 1.1499 4.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1798 2.5017 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5288 4.2108 3.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7452 4.2058 4.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5939 1.1474 4.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4547 -0.0308 5.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7385 4.2656 5.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7680 -0.1671 6.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0375 4.1256 6.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0781 1.9149 6.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 5 2 0 0 0 0 4 7 2 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 6 3 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 11 2 0 0 0 0 8 27 1 0 0 0 0 9 6 2 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 10 29 1 0 0 0 0 11 9 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 16 15 2 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 16 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 18 2 0 0 0 0 20 38 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 > 22828-29-1 > B3LYP/6-31G* > 0.0000 debye > -772.920708565 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 6.2021 0.0038 17.3217 0.0000 22.0898 0.0856 28.2261 0.0280 66.7289 0.0000 71.2524 0.0000 71.5807 0.2020 132.6711 0.0000 138.7465 0.0000 146.4970 0.0933 160.4043 7.6075 248.1022 0.0000 248.7394 0.2660 279.6709 17.9095 346.6516 0.0000 352.6315 0.3352 374.3150 0.0000 412.9756 0.0269 413.4540 0.0000 416.3051 0.9067 466.6104 0.0000 504.5295 0.0000 514.9259 6.8731 519.3838 0.0000 570.2144 53.0795 634.0188 0.3082 634.0705 0.0000 677.6371 0.0000 701.5437 34.4144 702.1796 0.0000 714.5605 0.0365 760.6620 76.4802 764.3527 0.0000 821.2155 0.6188 845.5888 0.0000 848.6173 0.0513 863.6890 0.0000 871.5197 0.0000 879.2279 11.6499 890.5762 0.9832 910.6424 0.0000 924.9177 3.4604 925.6274 0.0000 961.7736 0.0000 962.1945 0.1665 966.0314 0.0000 989.0574 5.7358 989.5993 0.0000 1009.8086 58.1357 1011.2558 0.0000 1013.4151 0.5534 1013.4607 0.0000 1037.7788 35.3851 1046.4256 6.9349 1055.0251 0.0000 1065.8476 0.9114 1082.3695 0.0000 1115.1059 0.0000 1115.6706 6.0672 1193.0817 0.0008 1193.0885 0.2042 1216.2560 0.0000 1217.0736 0.4570 1223.5080 0.0000 1250.9248 2.7385 1259.3611 0.0000 1266.5576 4.0399 1314.8265 0.0000 1330.7455 0.0000 1332.6813 9.1651 1335.9876 2.3444 1360.6305 0.0000 1372.0594 0.4419 1374.0173 0.0000 1379.0531 6.5751 1386.7965 16.0516 1387.2980 0.0000 1408.9179 0.0000 1496.9232 0.0000 1497.6810 9.5380 1544.9652 51.2786 1545.0408 0.0001 1603.5669 0.0000 1629.0589 4.9677 1632.7645 0.0000 1642.1684 23.3473 1662.5457 0.0000 1663.2504 12.1797 1685.8498 22.9160 1706.9838 0.0000 3145.5955 21.3114 3146.9698 0.0000 3152.3296 0.0000 3156.6859 46.8038 3159.3770 0.0000 3163.9019 65.9131 3173.1831 0.0001 3173.5251 64.3189 3176.8860 0.0058 3176.9180 34.5884 3184.5119 0.0025 3184.5247 2.2359 3194.3197 26.0103 3194.3477 0.0206 3204.2522 1.3117 3204.2688 74.4689 3211.8038 101.4545 3211.9583 0.0037 > 2.01138 GHz 0.06454 GHz 0.06254 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$