NIST 07021515383D 1 1.00000 -1457.70425 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 24 0 0 0 0 0 0 0 0999 V2000 4.3616 3.2615 -1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1449 3.7365 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6379 4.9836 -0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 5.7762 -1.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 5.3250 -2.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0460 4.0830 -2.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1993 1.8683 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7782 0.6284 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1199 -0.5462 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8768 -0.4984 -0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3019 0.7366 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9470 1.9361 -0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9022 2.9792 0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2775 2.7836 0.6202 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1289 5.5968 -0.3205 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 6.7364 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0880 5.9379 -3.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9757 3.7172 -2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7408 0.6138 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5788 -1.5040 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3621 -1.4141 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3390 0.7850 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3732 3.7689 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 4 16 1 0 0 0 0 5 4 2 0 0 0 0 5 17 1 0 0 0 0 6 5 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 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 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 1 1 0 0 0 0 13 23 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. > 2015-07-02 > R343125 > B3LYP/6-31G* > 2.3813 debye > -1457.70424983 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 39.0500 0.7807 55.8729 0.0266 76.5676 0.3261 131.6345 0.0561 186.0503 0.0517 214.7056 0.0233 227.3295 0.7372 246.1132 0.7675 297.1600 0.1119 310.8376 2.7485 381.3764 1.2486 428.7527 65.6121 439.4506 14.2711 460.5612 2.7314 487.5822 8.1650 518.4234 6.3268 521.0783 1.8149 546.6444 3.0773 578.1588 1.8433 599.6881 0.0473 646.5636 14.7824 728.9690 2.9745 742.6876 8.7944 751.3656 9.0902 769.3618 50.4189 786.3341 30.4068 801.3289 22.8384 856.2717 18.9495 871.5530 2.5350 919.8907 0.2419 946.9123 0.8425 976.7154 0.0651 977.4278 0.4039 1036.7928 8.2638 1062.4832 22.7679 1081.6041 14.3250 1124.7902 3.3677 1150.7888 4.1008 1181.8638 22.9222 1190.1734 6.2704 1216.4937 57.6146 1232.3978 54.0337 1273.9967 62.6300 1307.0684 6.7422 1324.7234 1.2641 1337.4302 28.7111 1384.8708 33.1147 1441.4179 56.8470 1488.4141 27.6698 1510.9645 32.8401 1538.6860 51.7923 1608.6103 16.2109 1630.6095 10.5723 1637.7469 31.8868 1673.5541 20.7328 3190.1209 1.2445 3199.2480 12.9115 3199.7773 3.2320 3213.2967 19.5031 3214.1527 5.6497 3220.1122 12.7575 3231.0258 3.3398 3713.7035 85.5489 > 0.94600 GHz 0.31510 GHz 0.26644 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$