NIST 08031408513D 1 1.00000 -1152.18604 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 31 0 0 0 0 0 0 0 0999 V2000 5.9343 4.5205 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9425 3.2566 1.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8552 2.0610 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3790 4.9106 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0240 4.5176 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 5.5155 1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9129 1.5470 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6861 1.3107 0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3918 6.1239 -0.6472 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3717 4.2483 0.1521 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7875 0.2983 -1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5602 0.0582 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6869 6.6445 -1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6132 -0.4352 -0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3700 7.3647 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4608 -2.0128 -1.6376 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 5.5187 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0118 4.2187 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3801 3.8215 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0584 5.4647 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4410 6.5365 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4070 5.2482 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8295 2.1173 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8834 1.7162 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6037 -0.1079 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 -0.5266 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2972 5.8173 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4598 7.3262 -1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3108 7.8078 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7356 8.1674 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5983 6.6666 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 1 5 1 0 1 6 1 0 2 3 1 0 4 9 1 0 4 10 2 0 9 13 1 0 13 15 1 0 14 16 1 0 3 7 1 0 7 11 2 0 11 14 1 0 14 12 2 0 12 8 1 0 3 8 2 0 5 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 6 21 1 0 6 22 1 0 7 23 1 0 8 24 1 0 11 25 1 0 12 26 1 0 13 27 1 0 13 28 1 0 15 29 1 0 15 30 1 0 15 31 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. > 2014-08-03 > 637-07-0 > B3LYP/6-31G* > 4.3642 debye > -1152.18603557 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.7437 0.1620 31.5327 0.3145 49.7939 0.2041 62.3556 0.7512 85.9875 0.7770 107.3800 2.8315 162.2688 0.3614 167.5727 0.3244 212.4009 0.8055 227.4462 3.7589 248.6582 0.0635 260.6844 0.9635 270.1835 0.1956 294.6787 0.7922 315.7394 1.4273 332.8120 5.3277 339.4689 0.5387 364.2130 15.2492 430.4294 0.2407 433.7393 0.6285 440.5928 4.9866 451.6241 1.5491 501.3700 11.9772 571.9766 10.0403 604.9167 9.0617 647.8063 0.3672 660.5695 31.2887 725.1729 14.1299 766.2601 3.0792 778.0672 6.5187 803.5918 6.8066 835.8637 0.7401 854.4536 4.1509 865.2410 40.6044 889.3990 4.1308 918.2743 13.2197 952.0206 1.8316 956.0620 0.4622 973.4739 0.7593 987.0524 33.7331 1031.6567 39.3035 1040.8504 14.3553 1043.7819 9.0939 1106.6621 64.8376 1129.2633 10.0978 1130.4165 14.3964 1168.3457 571.2601 1195.9525 7.9356 1208.1763 111.8006 1221.5951 21.3253 1224.7600 18.0027 1265.2803 153.4761 1290.3424 96.0380 1323.8464 0.6399 1329.7542 2.3118 1343.9956 11.1593 1418.3502 0.0834 1420.3203 6.6761 1440.7895 16.6177 1444.9974 2.9919 1446.9850 8.5358 1508.5231 1.4177 1514.9208 1.5045 1516.8582 6.9145 1519.7974 3.1270 1526.0337 10.2182 1533.5997 149.5983 1536.8313 7.2405 1540.8786 64.3548 1628.1656 1.4178 1648.0576 12.5728 1820.2807 201.6688 3061.7481 15.7006 3069.0945 14.8300 3072.5390 7.9175 3096.5686 24.1609 3128.1677 23.5966 3139.9538 7.1520 3140.5816 9.0305 3142.2562 19.4787 3158.9181 3.7026 3160.0101 24.8199 3163.8858 29.9536 3209.6609 5.8058 3218.5350 3.1702 3225.9352 4.0018 3250.7565 4.0657 > 1.14766 GHz 0.20072 GHz 0.18319 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$