NIST 06101502033D 1 1.00000 -1322.47556 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 49 49 0 0 0 0 0 0 0 0999 V2000 1.0609 0.9881 0.4923 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -0.1890 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 -1.2290 -0.3395 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 -1.0120 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 0.1313 -0.0879 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 1.0992 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7764 2.3053 0.7382 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2665 -0.4021 0.2606 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 -2.0740 -0.8958 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 2.8660 0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0314 4.3131 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5999 2.8925 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1506 2.0528 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8229 1.9062 2.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 -2.2936 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7916 -3.7315 -1.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3123 -2.1928 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2812 -1.2759 -2.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6857 -1.2153 -3.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8292 1.0079 3.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3343 -0.1213 -4.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 2.9313 1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5755 -2.8624 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0157 4.7913 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 4.3532 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 4.9025 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6001 3.3337 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6323 1.8829 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9117 3.4931 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1331 2.5332 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2389 1.0567 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8135 1.4909 3.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8084 2.8908 3.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8507 -3.9630 -1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2753 -3.8733 -2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3885 -4.4546 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3880 -2.3830 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1704 -1.1993 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 -2.9323 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3509 -1.5205 -2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2169 -0.2833 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6056 -1.0348 -3.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8064 -2.1818 -3.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5833 0.9169 4.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8479 1.4087 3.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8403 -0.0024 3.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9004 -0.0947 -5.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4137 -0.2861 -4.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1945 0.8694 -3.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 2 8 1 0 4 9 1 0 7 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 9 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 19 1 0 14 20 1 0 19 21 1 0 4 3 1 0 3 2 2 0 2 1 1 0 1 6 2 0 6 5 1 0 4 5 2 0 7 22 1 0 9 23 1 0 11 24 1 0 11 25 1 0 11 26 1 0 12 27 1 0 12 28 1 0 12 29 1 0 13 30 1 0 13 31 1 0 14 32 1 0 14 33 1 0 16 34 1 0 16 35 1 0 16 36 1 0 17 37 1 0 17 38 1 0 17 39 1 0 18 40 1 0 18 41 1 0 19 42 1 0 19 43 1 0 20 44 1 0 20 45 1 0 20 46 1 0 21 47 1 0 21 48 1 0 21 49 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. > 2015-06-10 > R288598 > B3LYP/6-31G* > 4.7004 debye > -1322.47556287 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.5077 0.0091 30.4572 0.0188 38.3345 0.0243 41.5392 0.0419 63.9679 0.0364 75.8580 0.1149 86.0359 0.1048 100.7643 1.3813 116.5509 0.2682 140.1526 0.1773 166.0470 0.5296 167.1582 0.2538 179.7791 1.3879 185.1975 0.7542 200.7888 1.5397 208.9514 2.1640 230.7896 0.1822 232.9924 0.3385 245.5501 0.7749 251.9722 0.1729 262.5645 2.8968 278.0966 0.0262 280.9790 0.0499 290.5081 3.7616 313.9134 0.3076 329.1265 0.0066 334.6048 0.9345 350.8455 0.1493 358.2722 4.4115 391.8297 0.2238 402.1674 2.5498 431.2492 0.5137 435.4081 8.2927 516.4483 3.7730 521.8451 66.2353 524.7010 3.6899 543.6553 37.8861 557.0973 0.1104 561.0149 12.9128 670.7838 2.1706 690.0977 3.0084 721.7725 10.4469 736.3075 0.0728 750.0716 6.5850 752.8632 2.9944 783.9983 19.9451 811.3784 0.6053 816.0223 43.3737 868.6706 20.7366 876.2690 2.6141 884.5305 19.2321 909.0429 2.0080 918.1328 10.9335 943.2265 3.2754 945.5032 0.0255 962.0601 0.2724 966.5498 0.2312 967.6216 1.4682 978.7655 8.3674 1034.8054 1.7772 1035.8383 0.8697 1041.7258 173.9730 1056.1704 0.2233 1056.2912 1.5433 1097.1110 3.1925 1097.9382 2.0250 1122.5278 11.1934 1124.2682 6.8762 1148.7165 0.6570 1211.8056 19.1720 1216.3983 21.8614 1230.9586 67.2136 1233.1702 11.6084 1248.9507 11.1634 1250.1674 175.3005 1276.1146 55.9090 1298.8345 28.6016 1302.9577 6.3762 1317.2195 57.8964 1341.5710 2.2776 1344.3923 0.9152 1354.0154 32.4298 1357.3147 41.5302 1415.4480 2.5961 1417.0758 7.3701 1420.3903 17.0998 1423.1739 0.3616 1435.2774 8.7162 1439.5133 87.7795 1441.6144 8.2692 1442.2595 160.4753 1447.5197 51.9580 1448.6775 152.3721 1503.2997 5.6075 1506.4664 4.4979 1513.7441 36.7655 1518.0899 2.1285 1522.1503 5.3047 1522.9280 0.4657 1524.5662 4.0770 1525.6498 5.5934 1528.9106 8.9517 1529.7770 9.2100 1530.2266 9.4261 1530.8331 9.0342 1540.3331 0.7880 1541.0394 2.0037 1546.0196 17.7077 1546.7078 22.2630 1566.5456 1045.4140 1581.7418 73.0358 1631.7831 541.1893 1634.8661 581.1182 3035.1889 9.7669 3035.9048 10.3401 3041.9341 24.3144 3041.9736 12.4182 3044.0365 28.2773 3044.2351 33.3850 3052.4092 26.3037 3052.5764 20.2467 3058.5068 49.5737 3058.9374 11.2187 3075.5951 9.5241 3076.9100 9.2288 3104.6026 16.4061 3104.7676 14.6180 3112.4903 34.0935 3112.6271 39.1532 3115.4996 6.8400 3115.7746 89.0787 3116.9154 24.1680 3117.1569 10.3006 3122.2208 68.1264 3122.4595 49.9611 3136.4363 22.6799 3137.3480 27.2457 3156.3044 17.0685 3158.8847 12.0497 3609.6508 85.3301 3610.5254 14.4898 > 0.24243 GHz 0.22593 GHz 0.15892 GHz > Gaussian 09, Revision D.01 > Yvonne Niyonzima $$$$