NIST 08031215023D 1 1.00000 -1337.70326 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 34 36 0 0 0 0 0 0 0 0999 V2000 -3.3818 0.2788 1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6998 0.4640 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9526 -0.6565 2.0741 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5470 1.0196 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5314 -0.2658 -0.4667 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2235 1.3787 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4296 -0.3547 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3410 -0.7258 -1.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 -0.8450 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6421 0.1618 1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6324 -0.7295 2.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2901 -1.4747 3.4266 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9554 -1.4812 2.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7553 -3.0799 2.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7630 -2.2916 1.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9373 -3.0709 3.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1348 -1.4677 4.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1232 -2.2669 4.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3921 2.0884 -0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0461 1.9010 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5149 2.7994 0.7435 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0658 0.8792 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6992 1.5322 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6835 -1.5949 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3101 -0.9971 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8686 0.0393 -2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 0.0971 2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9885 1.2020 1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3802 -3.7064 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6096 -2.3007 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7075 -3.6888 4.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4967 -0.8500 4.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2572 -2.2569 5.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7834 2.7824 -1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 3 13 1 0 5 8 1 0 7 9 2 0 11 12 2 0 20 21 1 0 5 7 1 0 7 10 1 0 10 11 1 0 11 3 1 0 3 1 1 0 1 4 2 0 4 20 1 0 20 19 2 0 19 6 1 0 6 2 2 0 5 2 1 0 1 2 1 0 13 15 1 0 15 14 2 0 14 16 1 0 16 18 2 0 18 17 1 0 13 17 2 0 4 22 1 0 6 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 10 27 1 0 10 28 1 0 14 29 1 0 15 30 1 0 16 31 1 0 17 32 1 0 18 33 1 0 19 34 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. > 2012-08-03 > 22316-47-8 > B3LYP/6-31G* > 4.0670 debye > -1337.70326194 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 34.4362 0.7582 42.7851 0.2717 62.0711 0.9426 68.5954 1.6855 87.5597 1.4415 106.7596 2.0494 128.3902 2.0211 151.7091 0.3161 170.3360 1.5454 206.5822 1.1204 217.2461 0.8447 254.4690 6.8994 285.7573 2.2374 292.6592 1.5000 322.8331 0.8546 366.5918 3.5816 387.7457 6.8676 398.5834 1.1791 419.7237 0.6463 435.2777 4.6274 460.6791 3.0694 493.2338 1.0428 498.4967 20.6143 531.0676 17.1451 544.7099 13.8961 581.4411 2.3488 602.0612 2.2979 626.0910 1.0205 636.7474 2.4605 642.8721 1.3902 684.8644 3.0786 698.0326 1.2677 708.6583 29.9498 738.3646 6.6184 773.5299 27.8101 783.1287 7.2641 815.1287 52.5073 829.7506 24.4248 847.0878 0.4927 896.1522 9.0640 922.1586 2.1298 927.2858 5.8282 947.2054 1.4289 950.7210 0.3291 964.6117 0.2534 982.5253 6.5997 993.5844 0.1999 1018.0990 27.9238 1021.2644 1.8124 1056.4886 3.3722 1078.8215 8.5043 1111.2107 5.1895 1119.5660 5.2161 1136.4835 33.3604 1156.6845 6.5812 1174.2014 8.4719 1186.1667 28.7735 1193.8101 0.0649 1208.8981 0.4842 1226.4727 2.9066 1276.2138 18.2704 1293.1816 43.7631 1301.8492 7.8451 1327.4441 131.6610 1336.2830 178.3166 1348.5800 3.3382 1361.1197 14.6932 1365.3582 6.2035 1389.5623 316.3362 1445.6505 21.8898 1467.5874 16.2584 1491.2293 25.6062 1501.5532 1.5897 1513.6489 12.8600 1537.8709 156.6464 1543.8009 48.0345 1545.3117 25.4200 1617.8378 16.1543 1643.7267 25.1858 1647.8651 12.2619 1658.1286 8.7377 1782.2278 228.0393 1803.9190 535.9159 3055.0051 37.6530 3075.4664 1.8109 3136.5892 15.8130 3185.0589 2.4898 3188.8950 0.6166 3190.3826 0.5143 3198.1577 8.7358 3208.0826 27.2765 3215.8715 15.3003 3216.5594 3.9336 3233.2132 2.4106 3236.8541 2.4527 3238.9467 0.0520 > 0.30134 GHz 0.28384 GHz 0.17254 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$