NIST 07281410303D 1 1.00000 -889.64918 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 29 0 0 0 0 0 0 0 0999 V2000 6.2336 1.7170 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9731 0.7009 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8446 1.7553 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2772 -0.2813 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4769 0.6484 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1610 0.7666 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8912 -0.2536 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6840 0.7419 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1058 1.8101 -0.7449 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0552 -0.0970 0.5088 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9920 2.6122 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 3.6070 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 1.3037 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3224 3.3346 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4432 4.8887 -0.7166 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7324 2.0023 -0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 0.9627 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4274 0.3151 -1.1913 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7546 2.4902 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2890 2.5497 -1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8323 -1.0751 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8929 1.6244 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9427 0.3247 0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7840 -0.0649 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3534 -1.0124 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0475 2.8443 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0431 4.1329 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 -0.0723 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 6 8 1 0 8 9 1 0 8 10 2 0 9 16 1 0 12 15 1 0 13 18 1 0 1 2 1 0 2 4 2 0 4 7 1 0 7 6 2 0 6 3 1 0 1 3 2 0 11 12 1 0 12 14 2 0 14 16 1 0 16 17 2 0 17 13 1 0 11 13 2 0 1 19 1 0 3 20 1 0 4 21 1 0 5 22 1 0 5 23 1 0 5 24 1 0 7 25 1 0 11 26 1 0 14 27 1 0 17 28 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. > 2014-07-28 > U292640 > B3LYP/6-31G* > 3.8641 debye > -889.649180326 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 10.2370 0.4294 30.8110 0.1706 49.7772 0.3355 55.5818 0.3113 76.5759 0.7405 109.9859 0.0899 156.3958 0.7782 219.9375 0.2418 237.1997 0.7723 253.9441 0.0833 262.6450 0.9194 293.6645 3.1185 318.6475 2.2205 338.9919 4.2127 358.8644 6.2708 417.9549 0.0016 440.5851 1.4370 487.5762 3.6950 511.3316 7.7738 533.2892 1.1648 542.5648 0.8915 601.1405 10.2819 601.5058 0.1372 605.5134 8.0577 653.0283 1.4672 661.3812 1.9099 679.1862 2.1537 697.0308 10.1109 752.4705 23.2478 802.2490 10.1014 825.8071 67.3259 837.7483 1.8253 848.9818 0.4643 850.5754 10.1215 864.2925 1.7793 875.0702 14.9678 976.5724 0.0832 991.3729 0.5431 999.4217 3.1977 1022.5543 7.1640 1024.8068 6.2327 1025.7580 47.8081 1040.1844 35.7434 1074.6450 20.2539 1096.4270 202.3096 1149.7604 43.3767 1165.1475 142.3229 1167.5650 442.2704 1213.3602 130.8684 1240.6238 10.5581 1250.8420 1.1570 1283.0952 681.3279 1346.8915 2.0897 1359.5293 2.8107 1368.5838 16.3851 1385.7615 8.5250 1442.7190 0.0320 1454.7620 12.4186 1510.1491 90.0252 1512.3345 80.6709 1517.3123 6.6875 1520.9326 8.3745 1558.7599 0.9791 1626.0325 6.1131 1663.9912 203.2966 1669.0591 128.8273 1672.6336 124.0030 1814.6117 241.2975 3044.8917 23.8813 3102.3303 18.0320 3131.5439 14.2843 3186.5418 16.5538 3187.8424 15.3729 3226.6179 3.1210 3234.9639 3.1880 3247.1646 0.0391 3251.6079 0.2942 3282.7471 2.3186 > 1.10367 GHz 0.16407 GHz 0.14696 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$