NIST 08031214553D 1 1.00000 -708.17028 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 35 35 0 0 0 0 0 0 0 0999 V2000 6.3517 0.8778 1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7989 -0.4341 0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7419 1.5324 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6173 -1.1424 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9861 -0.4904 -1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0508 -2.5932 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5553 0.8307 -1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2266 2.9257 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2782 3.8244 -0.8788 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 3.9322 -1.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 3.2396 1.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0619 -3.6195 -0.0626 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6898 -3.5595 1.3188 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3754 -2.9672 1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6640 4.3385 -3.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4159 4.9116 -1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4649 1.4140 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2768 -0.9301 1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8290 -1.0233 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3334 -2.8042 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9321 -2.7732 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0501 1.3091 -2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8819 4.7150 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7534 2.9402 -2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2319 -3.5264 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6783 -4.5250 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1182 -3.1110 2.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -1.8935 1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -3.4142 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4163 4.4030 -4.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8999 3.6148 -3.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1824 5.3209 -3.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1925 4.9778 -2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8856 4.5903 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0090 5.9194 -1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 3 8 1 0 4 6 1 0 6 12 1 0 8 9 1 0 8 11 2 0 9 10 1 0 10 15 1 0 10 16 1 0 12 13 1 0 13 14 1 0 1 2 1 0 2 4 2 0 4 5 1 0 5 7 2 0 7 3 1 0 1 3 2 0 1 17 1 0 2 18 1 0 5 19 1 0 6 20 1 0 6 21 1 0 7 22 1 0 9 23 1 0 10 24 1 0 12 25 1 0 13 26 1 0 14 27 1 0 14 28 1 0 14 29 1 0 15 30 1 0 15 31 1 0 15 32 1 0 16 33 1 0 16 34 1 0 16 35 1 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. > 2012-08-03 > 671-16-9 > B3LYP/6-31G* > 3.1192 debye > -708.170277089 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 22.9911 0.8561 36.3850 0.2598 42.1137 0.6799 59.0818 0.3216 74.7580 0.8701 84.7562 4.6948 103.4297 0.9859 140.0816 2.7474 185.8955 0.3699 211.9338 1.8458 231.6851 0.0090 238.9106 2.3374 257.1754 0.6888 286.6075 3.9555 326.5683 0.3187 333.3587 2.7494 371.4564 2.4972 409.4984 4.7162 420.4987 0.8561 423.9169 1.8890 432.3475 2.0592 477.6167 1.3322 526.3450 13.9117 566.8916 22.5275 616.0705 25.6143 652.4242 2.0776 675.0465 35.4304 680.3506 8.1506 736.4942 62.1224 762.6261 67.8562 790.6508 42.6668 833.6840 17.2944 864.1001 4.6210 871.0864 16.4206 879.1941 76.1987 880.6068 27.9058 929.9843 20.4577 940.7867 1.5031 953.9510 0.1114 972.5277 1.6194 982.7224 2.8244 986.3070 23.6992 1019.5019 11.2192 1041.3278 1.9547 1082.0317 6.1390 1132.1760 6.1135 1144.0654 10.9650 1153.5513 4.5626 1157.1583 10.4247 1177.6481 10.4858 1197.1132 41.9711 1199.7850 50.5770 1216.0866 2.7671 1225.4435 3.7930 1240.6429 20.2797 1294.6395 3.2361 1341.0957 8.7896 1367.1938 9.2989 1368.8444 12.4831 1371.0739 14.3803 1381.6104 200.4210 1383.6895 180.0526 1427.8718 9.4124 1447.4414 13.4073 1456.3892 15.0408 1472.2003 0.6974 1487.9161 42.7038 1494.2398 5.2839 1508.3549 5.8831 1513.5224 0.0584 1515.6465 0.0198 1517.1924 1.9249 1530.8614 1.3547 1533.0669 3.9614 1535.3637 4.6140 1550.7807 4.1143 1555.4446 2.1128 1620.5763 2.7332 1666.4514 18.1555 1758.1819 304.3065 2952.9078 88.9601 3042.5092 17.9072 3048.0598 27.5482 3053.1147 41.4246 3091.2560 28.5577 3102.1624 11.4022 3107.2804 1.8215 3112.4057 15.8316 3126.6173 22.6847 3129.0577 39.0118 3131.6079 44.1346 3146.5467 19.9608 3169.2792 14.5438 3198.7092 11.6598 3201.0398 8.1868 3219.6877 4.6559 3404.1316 7.9635 3480.7271 2.5675 3538.2889 12.0789 > 1.13438 GHz 0.23059 GHz 0.21252 GHz > Gaussian 09, Revision C.01 > Jeffrey Qiu $$$$