NIST 06181211513D 1 1.00000 -389.43921 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 25 0 0 1 0 0 0 0 0999 V2000 -0.1004 0.2366 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0044 -0.6054 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2196 0.0880 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4645 1.4074 0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0631 1.0450 0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3144 0.2379 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5766 1.6331 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9374 2.6965 -1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 4.0042 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9614 2.6879 -2.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 -0.0263 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 -1.6224 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7417 -0.2459 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7808 2.2077 1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 1.9584 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 0.4684 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6755 -0.7784 -0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0449 0.7428 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3284 3.9859 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3946 4.2596 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7304 4.8308 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6429 1.7321 -3.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3073 3.4722 -3.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9722 2.9015 -3.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 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 > 14995-50-7 > B3LYP/6-31G* > 0.2128 debye > -389.439214405 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 102.7368 0.9684 128.4967 0.0007 160.8008 0.0001 195.0699 0.1507 205.0298 0.0016 257.1520 0.0121 307.0578 0.5104 394.9463 1.7669 407.6593 1.5997 428.2058 0.2989 522.3035 1.0299 554.3977 1.5525 689.8151 0.5057 697.5423 5.9207 735.7348 28.9399 814.6217 0.4868 816.6153 1.3043 863.9177 1.9931 866.7032 2.8409 882.2417 5.9922 918.6719 0.1572 929.8286 3.5470 945.2684 0.0605 968.0485 2.3515 976.2598 0.1299 988.4505 1.2780 1005.6116 0.0145 1061.5907 0.1873 1115.3049 0.6091 1119.8702 0.2807 1122.1411 0.0284 1126.7707 10.2759 1161.2975 16.6587 1192.0735 8.9931 1214.1714 0.9423 1243.6998 0.3516 1261.9427 2.2373 1295.8966 0.0078 1308.0090 0.1164 1310.6347 1.6039 1341.4682 1.0609 1365.9411 5.4559 1436.7838 6.3579 1449.1275 0.7622 1504.7172 0.0063 1513.6653 0.5418 1518.7134 6.7326 1521.7212 10.6508 1526.4239 0.3585 1531.8739 0.2445 1655.0119 1.6487 1793.6488 0.6686 3022.4725 17.5930 3028.2354 88.5627 3061.4473 30.6188 3063.8876 0.0958 3066.4378 52.6752 3072.5142 61.4127 3101.8445 1.2505 3119.2358 54.1305 3131.5603 5.5820 3133.5036 28.7029 3143.1747 75.8793 3143.5570 1.7738 3203.5999 11.1946 3227.8661 26.2896 > 2.23893 GHz 1.06753 GHz 0.99535 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$