NIST 08061217053D 1 1.00000 -760.63417 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 28 0 0 0 0 0 0 0 0999 V2000 1.0685 0.1280 0.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4138 -0.0333 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 -2.5290 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 -1.4565 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -1.6669 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8674 -2.9332 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9955 -4.0437 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5157 -5.3256 -0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6355 -6.3926 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 -7.7141 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2573 -8.7658 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8612 -8.5325 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 -7.2553 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 -6.1258 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 -4.8891 0.1151 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5809 -3.8689 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7627 -5.5186 -0.3222 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9060 0.5314 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 0.5372 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0214 -2.3845 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0083 -0.8083 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9277 -3.1212 -0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2036 -7.8531 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 -9.7853 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 -9.3798 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3053 -7.0519 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M RAD 1 1 2 M CHG 2 8 1 17 -1 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2012-08-06 > 3224-54-2 > B3LYP/6-31G* > 0.6009 debye > -760.634165790 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 51.1096 6.4008 70.8559 10.3455 104.8832 0.1311 139.9715 4.0187 141.7269 0.1372 209.6864 2.0501 248.3437 2.7592 278.7410 6.1763 326.0611 0.6479 340.4196 3.6748 387.2551 0.1968 417.9785 5.0191 456.8906 0.5699 472.8563 2.2677 493.1444 9.9384 504.9860 5.1408 546.0946 0.1161 550.4623 7.3603 602.0873 0.9958 625.0132 5.0520 625.3890 5.4486 655.9322 21.6519 659.6030 14.2070 712.3157 2.4943 737.5832 0.8833 781.6786 41.0368 787.6302 15.5435 788.2611 18.5282 833.6588 22.1308 882.2348 0.5589 888.2156 3.8356 932.4379 13.2641 938.3877 1.6426 977.9860 0.7999 978.4503 1.0953 991.8534 3.2610 1002.2506 0.0014 1037.7444 4.5194 1088.1593 0.0778 1135.8459 0.4235 1146.0729 0.0636 1146.6465 23.8307 1168.0313 5.0068 1174.9126 1.0251 1222.5837 3.1804 1223.5918 1.5587 1263.8132 1.8436 1293.9903 8.2136 1301.7743 22.4826 1354.3827 23.5784 1379.7991 9.7097 1402.0739 32.4114 1409.4361 76.1611 1422.0903 6.6602 1458.6211 87.5524 1476.6253 32.2451 1515.3560 17.0576 1517.9477 29.3796 1557.7867 69.9097 1581.5740 1.0782 1616.1103 52.6990 1662.6444 6.8849 1687.5870 6.0536 2895.0465 53.4803 2901.8569 3.9976 3181.8248 14.1754 3196.2968 7.4178 3211.2599 16.9126 3226.6533 10.1476 3236.1890 0.3151 3252.3700 3.4550 3252.8818 2.9075 > 1.17076 GHz 0.28781 GHz 0.23134 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$