NIST 07251406073D 1 1.00000 -631.98886 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 27 0 0 0 0 0 0 0 0999 V2000 -1.2636 0.3432 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8958 -0.7429 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5891 0.3945 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3633 1.4856 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8054 -1.7435 0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4979 -0.6071 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1209 -1.6990 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0145 -2.7280 0.5319 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 1.3207 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8332 2.5786 -0.9909 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 2.4481 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 0.1262 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2932 2.3738 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.0581 -0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9333 1.1770 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 -0.7928 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8861 1.2461 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5024 -2.5687 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 -0.5567 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9960 -2.4998 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8184 -3.2970 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 3.3758 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 -0.7423 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8803 3.2494 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6695 -0.8683 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0188 1.1205 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 2 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 3 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 6 2 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 12 1 0 0 0 0 14 25 1 0 0 0 0 15 14 2 0 0 0 0 15 26 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. > 2014-07-25 > 1137-41-3 > B3LYP/6-31G* > 4.3310 debye > -631.988861239 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 41.4988 1.7674 63.5563 0.2017 83.0755 1.9340 116.9342 2.3784 187.0957 1.4048 218.4393 3.0628 271.7681 0.6147 294.0890 2.8716 347.6981 19.2059 379.9215 3.3410 394.2037 0.8491 416.5206 1.0016 428.7458 0.1885 446.2025 9.4463 501.1076 192.6735 545.3826 272.2767 569.0568 53.1207 619.7741 22.4224 632.5813 1.2087 654.0748 1.5461 691.6266 11.5032 709.6312 6.2578 716.7334 37.2324 754.3855 34.3574 810.1105 14.8799 828.0824 2.7940 840.7708 4.6936 855.4164 26.7734 869.1374 3.0046 938.8298 44.9607 955.6044 21.2000 964.0819 2.0753 979.2813 2.9049 982.3186 5.9324 1002.9512 0.9066 1018.5758 1.3714 1031.0037 0.3204 1057.6978 1.9987 1092.3742 1.5144 1112.7945 5.6743 1165.1463 8.7338 1175.3997 20.5143 1193.6786 0.1178 1209.0225 83.7585 1218.9480 39.1332 1305.9604 347.0992 1337.2097 87.7397 1348.0953 90.2313 1349.1867 0.4064 1365.8071 3.2057 1382.1437 2.8805 1484.4450 18.1523 1491.9251 12.3078 1538.2720 1.3456 1562.9205 11.3807 1619.9320 15.8591 1635.7568 8.4651 1657.7381 17.3863 1664.3863 223.6934 1694.6067 215.4678 1728.0817 132.2143 3178.3554 15.7833 3178.9618 26.8495 3182.8564 0.0583 3193.2805 13.8068 3204.4197 36.2112 3212.9630 6.8944 3217.3477 10.4275 3222.2672 8.1215 3222.7209 3.9416 3565.0666 37.3489 3666.7524 13.2489 > 1.57689 GHz 0.31146 GHz 0.27088 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$