NIST 06141508493D 1 1.00000 -1649.94912 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 43 44 0 0 0 0 0 0 0 0999 V2000 6.1397 2.1174 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1673 0.7706 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0507 -0.0328 -0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9081 0.4789 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8898 1.8174 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9870 2.6459 -1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4504 1.2922 -1.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4136 1.8444 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0413 2.7513 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7043 3.0986 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7052 2.5410 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1153 1.6436 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2973 3.0031 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0872 4.0899 0.4702 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2168 1.1045 -2.1039 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9298 4.0324 -1.4206 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0929 -1.7175 0.2357 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8807 4.4854 -2.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6324 3.7113 -2.9017 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 5.9859 -2.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1647 4.9373 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 5.4519 -1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9717 4.3371 -1.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7273 4.4650 -1.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0791 3.4641 -2.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 5.8598 -2.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0496 0.3533 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0454 -0.1560 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0057 2.2268 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7090 0.6001 -2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4569 1.5696 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7927 3.1848 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3920 3.8126 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4853 6.4505 -1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6112 6.1388 -3.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 6.4860 -2.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9442 4.3996 0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7819 5.7963 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4179 6.1831 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0238 5.9459 -2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8808 6.3302 -2.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 5.7803 -2.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 6.5090 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 17 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 13 1 1 0 0 0 0 13 14 2 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 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. > 2015-06-14 > R313070 > B3LYP/6-31G* > 5.4233 debye > -1649.94911591 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.5978 0.2781 28.3595 0.8101 34.0587 5.5087 40.1271 3.9809 46.5821 2.9195 52.0559 0.2604 63.7042 2.4848 73.9273 4.3027 87.5927 2.2923 102.3240 1.0325 131.6566 0.4907 139.3092 2.8472 146.7975 1.9775 153.7079 0.0926 159.5800 0.1802 165.6983 4.4778 184.0019 1.8126 211.2117 1.2374 218.9029 0.7935 249.7863 0.4936 263.6674 0.6643 291.2421 1.2575 307.4910 0.2435 343.4307 7.5725 356.5040 3.2269 375.6446 2.7531 405.7183 0.6753 420.6280 1.6089 438.6222 6.5579 467.2024 18.2649 477.2929 8.1011 499.4668 2.0949 528.5617 8.0087 531.0742 1.1286 543.8736 13.0065 552.4266 8.3244 564.1640 14.2599 571.7865 6.2784 586.8417 11.1741 602.0441 17.5222 619.2694 8.3038 642.4273 11.2969 661.9513 18.8622 690.5676 2.4568 706.3448 3.2618 742.3062 18.3463 773.3406 45.1954 780.0605 11.2631 799.7076 16.1536 808.8115 10.8932 849.4433 19.4380 853.6208 17.8272 878.6479 4.7894 880.7069 12.2734 906.8348 7.0293 946.4834 4.6286 961.2736 43.5297 971.0726 32.9092 974.0822 7.5689 986.1494 4.5179 989.8013 2.3990 1022.8300 46.2376 1027.0816 46.0042 1062.0636 10.0129 1065.5164 2.0592 1069.3720 6.5153 1106.6115 45.1412 1110.0573 7.5240 1126.6539 60.9480 1130.7293 20.3933 1140.5848 3.4857 1174.4750 36.2808 1184.3661 13.5693 1194.8233 14.7943 1254.9803 340.0961 1263.8772 13.8290 1264.3782 289.6793 1277.7207 49.1870 1282.6171 41.9607 1301.0110 4.8216 1315.4411 58.4570 1320.1907 117.2310 1337.6004 160.0495 1361.0993 1.2132 1384.1500 76.0209 1415.8078 17.5310 1420.2926 28.7728 1426.0258 53.6591 1434.2358 15.5172 1443.2916 106.0641 1493.2498 12.2969 1496.9177 14.3252 1497.8077 65.3022 1512.3159 10.5022 1513.9338 11.0064 1519.9161 24.1296 1525.8486 64.2075 1529.8639 8.3350 1530.7353 48.9119 1614.5936 30.2032 1634.4527 13.5811 1645.7377 4.1760 1662.4749 116.8285 1731.8701 142.5859 1772.0542 256.3273 1856.0939 269.2933 3041.4588 28.7525 3060.7783 5.3354 3064.9807 4.7369 3086.8843 14.6034 3097.8011 31.4909 3124.8466 9.7557 3130.8786 18.1620 3144.1245 12.1872 3178.5231 7.3684 3185.1490 5.6966 3196.5484 3.3768 3210.9561 15.5497 3221.6205 1.3424 3225.5767 6.0364 3226.5584 1.7031 3228.8055 6.8418 3248.2634 3.6976 > 0.28209 GHz 0.12231 GHz 0.09420 GHz > Gaussian 09, Revision D.01 > Yvonne Niyonzima $$$$