NIST 08021421593D 1 1.00000 -0.13508 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 30 0 0 0 0 0 0 0 0999 V2000 -1.4987 2.0859 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8356 3.2371 0.5683 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 1.7437 0.5637 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 1.0192 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4738 -0.8203 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0577 0.1738 -1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9231 -0.8925 0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0872 1.0917 -1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 0.4395 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8141 0.5265 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4702 -0.8089 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0026 -0.7358 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6615 -2.0686 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9414 0.0237 0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2975 -0.0670 2.5598 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2356 -1.5361 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4953 0.2415 -2.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2523 -1.6458 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7757 1.8847 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 -0.3062 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1006 0.1675 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1119 1.3072 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1609 0.8537 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 -1.5847 0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1046 -1.1381 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3122 0.0376 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3678 -0.4043 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7539 -1.9829 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3974 -2.8540 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -2.4089 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 9 1 0 0 0 0 4 14 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 8 2 0 0 0 0 6 17 1 0 0 0 0 7 5 2 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 7 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. > 2014-08-02 > 70086-68-9 > PM6 > 5.9034 debye > -0.135080113253 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.8770 0.3232 23.0644 0.0217 42.2555 0.8852 50.3809 0.5953 74.8180 0.1258 83.4463 0.0010 97.0615 0.7577 119.0294 3.0803 136.9368 0.1017 144.4935 1.3096 156.4923 0.0443 217.2146 2.2141 246.3705 1.3096 289.9861 2.9394 337.4545 0.3321 357.3377 4.9383 409.0184 1.0980 436.5818 7.5850 462.8766 5.1738 481.8109 11.5120 541.7285 6.6104 597.1925 27.9694 689.5686 27.3366 720.6771 23.7473 728.8117 15.1872 747.4488 50.2751 785.4282 3.2020 793.4596 1.8501 811.4617 77.2032 879.0530 7.0273 905.9124 2.2642 954.3166 15.5476 961.2124 2.8738 978.4401 6.9841 986.9970 2.0047 1007.7497 59.5969 1084.5624 28.2365 1091.9184 52.3325 1093.1467 7.8828 1131.2207 29.4159 1137.1550 4.8676 1141.8050 5.9181 1143.7325 23.8280 1164.0954 33.7210 1169.5369 104.5357 1182.2626 66.5168 1183.5946 2.4283 1192.6912 28.5004 1193.1677 58.7042 1207.0656 314.6659 1235.3581 2.6536 1261.7691 23.2747 1262.1561 35.2057 1266.1541 29.7283 1267.3620 5.0963 1269.7418 54.6916 1280.7421 44.9401 1287.6716 3.6664 1291.2141 36.6902 1306.9836 61.6613 1316.2169 49.9907 1322.7019 17.8445 1334.0803 114.6276 1343.7753 42.3516 1466.8156 69.2611 1504.7250 26.3274 1626.1763 55.9373 1646.9833 27.6314 1814.3490 473.6090 2653.1386 0.9288 2661.0168 1.4599 2672.6564 8.7992 2686.7289 65.7608 2696.5390 42.2566 2702.8778 101.0136 2717.4161 5.9885 2734.6914 5.4005 2738.3387 64.6116 2742.8597 46.2833 2743.8913 1.0612 2750.6931 233.6742 2754.9133 84.5688 2760.3807 168.3265 2790.3076 23.3409 > 0.77034 GHz 0.24292 GHz 0.23486 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$