NIST 07091508243D 1 1.00000 -1670.54572 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 38 38 0 0 0 0 0 0 0 0999 V2000 6.6112 1.9391 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8790 0.6077 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3073 2.3730 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7713 -0.2588 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1871 0.1668 -0.7344 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4755 0.1970 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2063 1.5203 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7918 2.0147 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 4.1222 -1.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1048 3.6947 -2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7364 3.1035 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 3.7945 -3.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1638 2.6044 -1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4423 -1.1993 -1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3162 1.0763 -0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5129 -2.1835 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7420 -3.8806 -0.5926 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.8024 1.2359 0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1439 2.4566 0.9151 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4158 2.6533 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1499 3.4090 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9059 -1.2999 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 -0.5080 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 1.1898 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7812 2.7787 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4887 4.4854 -2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7038 3.8692 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 2.2951 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7839 3.4289 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1641 1.8493 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6721 -1.5259 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3917 -1.2245 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1378 0.6920 -1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0575 2.0583 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3585 -1.9655 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5946 -2.1749 0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0052 1.5887 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2018 0.3002 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 20 1 0 0 0 0 2 5 1 0 0 0 0 2 4 2 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 3 1 0 0 0 0 8 13 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 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. > 2015-07-09 > 305-03-3 > B3LYP/6-31G* > 2.1307 debye > -1670.54572364 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.0445 0.4912 22.2855 0.5944 25.1588 0.1291 31.0685 0.0548 39.0803 1.1064 54.7602 0.4611 56.2424 0.9332 93.6465 0.8242 94.2135 0.0392 104.9068 2.6146 126.3051 0.4271 142.4348 0.0412 200.8993 4.0072 218.3715 0.9965 230.1267 1.8602 247.1093 8.4049 253.8215 1.4935 271.0372 0.8933 334.9671 1.8362 372.7900 0.0845 396.9778 12.2024 414.0992 9.3893 426.9042 0.0600 487.4931 12.7330 523.1065 21.6453 540.1579 5.8020 544.5050 20.3351 579.3312 11.9033 630.7794 28.4904 657.9541 0.5033 677.0362 92.4432 713.1530 7.1943 738.6935 14.3602 744.7983 95.8268 751.3266 5.4400 757.6474 52.7227 778.8710 2.7573 796.4883 2.9254 820.1164 3.7790 825.0628 25.1530 841.8363 8.4749 867.6870 4.2174 898.0797 4.9656 947.7186 0.0516 948.4245 0.0037 984.6526 28.0334 1028.8444 0.1914 1030.7312 1.4587 1039.9730 30.2761 1043.8798 7.3767 1048.3262 4.5177 1071.8298 23.3001 1073.9634 4.2733 1092.8611 0.0926 1157.7588 8.0356 1164.3588 296.5390 1169.0115 40.8082 1184.0245 7.7671 1216.5816 81.6047 1233.7584 0.0832 1254.3642 4.6452 1260.8191 42.7723 1282.3892 19.6092 1297.7885 1.4296 1298.3658 38.7124 1304.8041 33.4884 1324.0971 76.9000 1334.3574 3.3999 1338.2438 0.8026 1341.8856 7.6333 1371.2844 0.7997 1376.9277 8.2351 1397.1269 96.9589 1401.6345 61.8078 1406.3478 5.0001 1436.8659 56.5109 1437.7337 16.9536 1478.1243 2.8131 1490.9845 12.5536 1511.4742 15.6020 1514.0001 0.2441 1518.8798 19.9600 1526.0635 1.6989 1531.5246 6.2970 1540.5350 21.0317 1568.1306 201.4770 1620.0234 6.0757 1677.1469 92.5778 1847.9138 228.7214 3027.3867 33.9740 3044.0900 13.9486 3061.1640 12.9604 3066.3746 25.8407 3070.7059 11.6052 3072.6901 1.1930 3075.0501 29.8607 3109.4001 29.1283 3111.8249 8.3906 3115.0663 21.4027 3116.6367 20.2184 3122.2242 16.5832 3174.8415 18.8615 3175.7747 6.9574 3176.0857 23.6408 3178.9966 13.0953 3223.5096 18.4146 3225.5602 15.4736 3685.2280 44.3232 > 0.41310 GHz 0.09470 GHz 0.08061 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$