NIST 07021513073D 1 1.00000 -1572.29122 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 34 33 0 0 0 0 0 0 0 0999 V2000 4.1355 4.7586 2.9587 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7019 4.5481 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0459 3.1828 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7178 2.9818 -0.4236 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 3.2316 -1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4557 3.0939 -2.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3367 3.6525 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9147 3.9120 -1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1182 4.3256 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3783 4.5665 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6045 4.8484 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5270 5.7024 -0.7334 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7831 6.0055 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5914 7.0787 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1777 7.4853 1.7923 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7762 4.3302 0.9108 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 4.6485 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0284 5.3650 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 3.0971 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7271 2.3902 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 2.7146 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1348 2.8673 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5970 4.5496 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 3.0076 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6893 4.6847 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8815 5.2374 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3471 3.5563 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5994 3.6683 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2154 5.3795 -1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3306 6.1367 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5086 6.3406 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1607 5.0917 0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9260 6.7168 1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1982 8.0057 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 4 5 1 0 9 10 1 0 2 3 1 0 10 11 1 0 5 6 2 0 11 12 1 0 1 2 1 0 12 13 1 0 5 7 1 0 13 14 1 0 3 4 1 0 14 15 1 0 7 8 1 0 11 16 2 0 2 17 1 0 2 18 1 0 3 19 1 0 3 20 1 0 4 21 1 0 7 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 9 26 1 0 9 27 1 0 10 28 1 0 10 29 1 0 12 30 1 0 13 31 1 0 13 32 1 0 14 33 1 0 14 34 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. > 2015-07-02 > 6265-81-2 > B3LYP/6-31G* > 3.5826 debye > -1572.29122205 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.0590 0.0571 14.8509 2.6642 26.9023 0.5246 35.7803 2.7737 58.3095 1.9478 62.1712 2.8783 63.7612 3.0890 78.3804 3.4917 88.9916 4.0375 91.1029 3.8738 121.2826 0.7471 133.6363 0.3832 171.2680 0.2964 174.0834 3.6442 240.7237 2.2729 257.4539 17.2597 274.7950 3.7771 297.9981 6.1971 339.0490 2.4284 364.5168 49.1069 387.6717 30.8288 411.5120 32.5354 488.5293 8.2976 514.6458 24.7819 558.0421 6.2993 603.8247 31.1684 628.3172 64.0197 636.1529 17.0125 709.6295 0.8730 741.4879 10.2261 750.3833 60.3726 752.7504 42.7316 778.4929 3.1607 791.0247 9.5992 810.3581 2.0113 848.5766 1.8720 914.6449 5.6364 927.4424 4.1382 1023.6503 8.8960 1034.8394 8.7572 1044.1920 2.0071 1054.1494 0.6415 1064.1428 1.5108 1077.6342 5.1249 1081.3817 3.7518 1098.9560 6.6910 1115.6006 5.1368 1120.0806 16.0293 1159.4997 5.8051 1212.8481 87.1107 1219.4381 27.1930 1239.3540 68.2572 1259.6531 41.5691 1283.7954 15.2269 1296.5188 88.3263 1303.4964 28.8700 1311.6607 73.1219 1335.3696 4.5720 1341.6573 2.8807 1347.9442 2.2052 1350.7752 23.3536 1379.3197 28.9091 1410.9605 13.7032 1417.6328 6.7052 1423.3198 32.3731 1433.9642 53.0617 1488.9765 12.6676 1495.3947 6.5738 1500.9307 62.9555 1501.3023 8.2887 1512.4531 12.9363 1515.3426 0.1499 1516.3186 13.3535 1525.5654 10.8120 1534.3198 5.3309 1546.9518 277.6923 1779.0987 182.0375 1788.8517 313.2785 3027.3587 17.9866 3029.4777 1.4032 3037.5794 26.4298 3057.5414 16.3058 3059.7879 22.8853 3065.0384 12.1063 3082.7956 14.9719 3088.1366 4.4037 3092.1854 16.6207 3107.4351 15.5957 3108.8644 54.2981 3113.6768 20.8226 3142.0868 3.7943 3145.5076 4.0608 3171.2437 16.5531 3187.1759 5.6100 3585.9702 19.8517 3630.4195 21.1523 > 0.62458 GHz 0.08916 GHz 0.07977 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$