NIST 07021510103D 1 1.00000 -550.37050 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 42 42 0 0 1 0 0 0 0 0999 V2000 4.0760 2.0805 3.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4966 1.5610 3.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1204 2.3367 2.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 2.5135 2.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8023 1.7038 1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 2.4935 2.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2766 2.0538 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 3.2585 4.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 3.2146 1.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 1.0581 2.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1332 2.8953 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4238 2.6857 3.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0223 0.6314 1.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1501 2.9309 4.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5338 1.2957 4.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4504 0.4943 3.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1143 1.6296 4.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5331 3.5674 2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1992 1.8795 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7134 0.6315 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3076 2.9319 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7180 1.2291 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 3.3334 4.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 2.7620 4.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7527 4.2794 4.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 3.2588 1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4128 4.2452 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 2.7055 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3397 0.4984 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 1.0808 2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6188 0.4902 3.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2233 2.8299 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6928 2.5011 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8698 3.9586 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5066 2.6072 3.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1877 3.7455 3.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1893 2.1474 4.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5102 0.1730 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1005 0.5189 1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7673 0.0522 2.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6591 2.1214 2.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0064 3.4073 2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 1 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 2 1 0 0 0 0 3 7 1 0 0 0 0 3 42 1 1 0 0 0 3 41 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 6 0 0 0 5 4 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 5 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 41 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 41 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 41 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 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 > 4789-34-8 > B3LYP/6-31G* > 0.0160 debye > -550.370498372 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 42.6985 0.0003 60.9638 0.0003 91.2727 0.0198 120.4907 0.0010 174.6944 0.0255 202.4553 0.0005 212.4794 0.0070 228.6294 0.0143 239.8243 0.0004 247.1754 0.0002 259.3114 0.0623 265.7804 0.0135 273.3421 0.0056 282.2260 0.1514 306.7957 0.0428 329.4229 0.0142 332.3695 0.0121 355.4621 0.0245 383.8053 0.0468 385.5195 0.0753 388.9116 0.0758 440.7965 0.0143 455.9854 0.0444 464.9883 0.2922 488.9063 0.0016 518.2088 0.9872 533.3502 0.3222 562.6020 0.1050 730.7888 1.5839 743.7141 0.2403 810.3470 0.4268 821.8352 0.6571 897.2713 0.0209 918.3275 0.3407 920.9084 0.2253 937.8110 1.3368 940.4003 0.4715 941.7486 0.4455 944.2268 0.5441 956.7048 2.1530 965.3818 0.0116 970.2289 0.1271 972.2763 0.0152 992.3513 6.2146 1040.9103 0.0110 1051.3637 0.1189 1057.0539 2.3060 1060.6647 2.6393 1066.7621 0.3474 1106.5035 0.1856 1131.4389 0.0008 1146.2667 0.4302 1153.7136 4.8968 1203.3793 1.0599 1235.6396 5.0889 1242.1264 2.7562 1254.2703 0.2667 1262.7106 1.4715 1279.2241 26.3503 1283.2692 5.7809 1290.1235 0.0738 1300.5415 3.5162 1343.8568 0.3675 1352.5035 0.3094 1365.4794 0.3064 1370.4183 0.9006 1394.5312 0.6908 1395.9700 1.0618 1413.3269 0.0369 1419.2498 0.3093 1427.8851 7.1427 1428.9394 3.7200 1429.4640 8.1837 1431.1722 8.5203 1459.3786 7.1626 1461.9644 7.4301 1509.4417 0.1475 1512.1822 0.1314 1516.6092 0.2655 1517.5465 0.6691 1518.2735 0.0376 1518.7101 0.4951 1522.4509 0.0468 1526.5971 0.4185 1527.3369 0.6553 1536.8321 2.0066 1539.2432 8.0758 1541.0116 4.8251 1541.9341 2.4041 1548.8199 0.5748 1550.1411 20.1968 1552.6559 2.9383 2985.3425 4.7657 2995.5381 28.9944 3036.4959 10.2537 3036.9741 22.8007 3037.6207 20.5530 3040.3530 65.6909 3040.5951 7.7528 3041.2149 4.5053 3043.5714 44.1472 3045.8960 8.6967 3049.5099 64.6908 3051.9321 5.6812 3075.4155 14.6406 3079.7120 20.2774 3090.9874 55.2360 3096.5159 26.9245 3096.9626 4.3929 3097.8378 2.9066 3102.1195 11.1327 3103.5077 94.2599 3106.5426 136.0684 3107.3712 28.2614 3114.4558 0.2910 3114.6181 0.7520 3118.3428 43.4585 3118.6939 43.0802 3119.1351 82.0961 3120.1829 53.5700 > 1.47640 GHz 0.31880 GHz 0.30445 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$