NIST 07271415293D 1 1.00000 -1179.44339 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 65 65 0 0 0 0 0 0 0 0999 V2000 2.5740 -3.5052 -7.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 -3.4028 -6.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1179 -2.2391 -8.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0188 -1.8865 -5.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2413 -1.2895 -7.1039 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6399 -1.5319 -5.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0883 -1.9495 8.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7883 -2.0096 7.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4101 0.0408 -7.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 0.5264 -8.4503 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 0.7484 -6.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6241 -1.7270 -3.8939 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6823 -1.1740 -5.8774 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0044 -1.8405 6.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 -1.9094 5.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9202 -1.7327 3.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6236 -1.8267 2.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5757 2.1746 -6.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2823 2.9123 -6.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 2.6336 -5.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 4.4146 -6.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3587 -1.4935 -3.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 -1.7375 -1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7303 -1.5563 -0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5339 -1.7689 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8287 -1.6357 1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -3.4810 -7.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8911 -4.4207 -8.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1639 -3.7078 -6.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 -4.0072 -5.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0987 -2.4098 -8.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 -1.8378 -8.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7752 -1.5674 -5.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8993 -2.0715 9.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5992 -0.9889 8.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7833 -2.7406 8.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2846 -2.9686 7.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0992 -1.2305 7.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5036 -0.8781 5.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6995 -2.6161 5.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2137 -2.8748 5.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0101 -1.1386 5.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3989 -0.7600 3.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 -2.4934 3.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1532 -2.8049 3.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9085 -1.0751 3.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9431 2.4898 -5.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3464 2.3631 -7.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 2.5447 -7.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2465 3.1656 -5.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9296 1.5658 -5.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4474 2.9725 -4.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6803 4.9644 -7.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3578 4.6156 -7.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9155 4.8304 -5.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 -0.4674 -3.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3922 -2.1677 -3.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -2.7539 -1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 -1.0500 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1342 -0.5484 -1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4918 -2.2583 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 -2.7649 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 -1.0467 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 -0.6469 1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5616 -2.3712 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 1 3 1 0 1 27 1 0 1 28 1 0 4 2 1 0 2 29 1 0 2 30 1 0 5 3 1 0 3 31 1 0 3 32 1 0 5 4 1 0 4 6 1 0 4 33 1 0 5 9 1 0 6 12 1 0 6 13 2 0 7 8 1 0 7 34 1 0 7 35 1 0 7 36 1 0 8 14 1 0 8 37 1 0 8 38 1 0 9 10 2 0 9 11 1 0 11 18 1 0 12 22 1 0 14 15 1 0 14 39 1 0 14 40 1 0 15 16 1 0 15 41 1 0 15 42 1 0 16 17 1 0 16 43 1 0 16 44 1 0 17 26 1 0 17 45 1 0 17 46 1 0 18 19 1 0 18 47 1 0 18 48 1 0 19 20 1 0 19 21 1 0 19 49 1 0 20 50 1 0 20 51 1 0 20 52 1 0 21 53 1 0 21 54 1 0 21 55 1 0 22 23 1 0 22 56 1 0 22 57 1 0 23 24 1 0 23 58 1 0 23 59 1 0 24 25 1 0 24 60 1 0 24 61 1 0 25 26 1 0 25 62 1 0 25 63 1 0 26 64 1 0 26 65 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. > 2014-07-27 > U320811 > B3LYP/6-31G* > 4.1767 debye > -1179.44338577 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 6.0082 0.0815 18.2177 0.0249 20.3307 0.1209 23.4202 0.1165 37.4907 0.0786 40.8409 0.1624 53.1688 1.4412 57.9536 0.2135 64.5528 0.9639 67.8128 0.8229 74.1030 0.6521 79.3618 0.3543 85.3524 0.1006 101.3875 0.1690 114.4276 0.4895 119.2521 0.0938 126.9609 1.2981 134.8788 0.1706 140.7216 0.4865 144.7254 3.0650 160.9196 0.5109 166.7699 0.1568 176.7318 0.6464 203.4326 1.9118 215.6269 1.4871 225.4387 0.0331 243.3662 0.8720 253.4860 0.0009 261.2570 3.3437 262.5518 1.1935 291.9923 2.8591 300.0012 1.7761 310.3683 1.1990 327.4959 5.2350 348.6573 11.9056 382.3123 3.5820 393.3471 2.2984 411.9031 5.9782 426.0748 2.4614 460.5951 1.5884 497.2123 5.9991 505.8790 2.2393 520.1399 1.3424 572.9386 6.7595 604.5552 3.0790 691.5881 9.4763 737.2788 5.5782 738.3506 0.0181 741.5692 5.2483 745.0873 1.6903 759.2874 18.2087 761.3603 1.0768 781.8687 5.1039 790.1105 0.2125 828.4070 3.7094 834.3160 0.4034 871.1534 7.4383 877.6945 20.5585 887.8645 0.5347 890.2806 0.0559 905.5329 1.5252 919.6270 1.0409 932.7318 4.7407 941.3991 0.3959 949.6152 0.8091 951.9048 0.8879 965.3406 4.2670 980.5093 7.7750 986.1780 4.3207 991.9631 11.9043 996.1083 2.8496 1007.9255 18.2644 1011.9621 0.3666 1020.5379 28.0826 1037.1235 14.0599 1051.0982 7.9482 1055.4604 3.0589 1060.1127 0.6439 1066.7561 8.5127 1073.5662 0.5230 1075.1469 0.6261 1078.3124 2.9511 1115.1957 13.0062 1122.1532 52.8574 1147.8429 136.4162 1153.3879 3.4390 1156.3021 6.1604 1196.7606 7.4741 1204.1843 51.0808 1204.8846 7.0084 1209.2870 34.3928 1212.7995 61.4787 1226.6033 15.4526 1231.2795 542.9185 1239.4822 0.5074 1244.3543 26.6529 1254.4010 1.0758 1274.1491 42.2754 1275.7972 9.3644 1284.8013 0.1112 1305.6103 20.3284 1311.2050 0.8014 1313.1470 0.1047 1328.1931 11.3203 1329.0908 1.2428 1337.1207 0.1888 1338.0216 2.3287 1343.4473 0.0203 1347.3118 0.1138 1347.6796 0.9258 1355.0649 0.0165 1356.0582 0.3972 1356.0903 6.5250 1370.8617 1.5544 1380.0362 9.1470 1391.0078 44.7200 1395.0010 35.8507 1404.6090 56.8500 1408.4670 57.2100 1415.2891 173.3675 1423.9135 1.0166 1426.2348 0.2303 1428.5172 0.3284 1430.4245 4.2994 1444.3415 2.1602 1444.4240 1.0539 1445.0631 116.5348 1461.6856 111.9689 1509.2203 33.9158 1512.5362 0.0232 1512.5962 0.0086 1515.9067 0.0892 1515.9609 0.1948 1519.4519 0.2091 1520.8427 4.0040 1522.1403 3.4208 1523.7310 0.6335 1525.2431 7.5031 1529.0486 0.5177 1529.5286 0.8519 1531.3630 5.7710 1534.6744 0.6269 1535.2158 3.9714 1540.0044 0.6832 1544.1186 3.6787 1545.2429 1.2602 1547.2588 12.4675 1555.8148 1.8344 1801.3504 348.9819 1822.5217 258.1190 3010.2351 0.2574 3011.0930 0.3377 3013.1476 0.3517 3014.5489 0.5625 3017.1737 1.1751 3021.5916 0.8555 3026.6544 10.8422 3029.3890 196.9716 3030.7186 4.4597 3032.6576 0.1693 3034.3304 21.2449 3036.7153 0.1022 3038.4326 30.4138 3041.7294 43.2756 3042.6663 1.9856 3043.4724 46.6996 3044.1894 34.0318 3051.0628 0.1796 3060.4097 3.8204 3060.4740 3.5156 3067.8906 25.0885 3069.2721 3.2296 3071.1582 19.2955 3075.5081 37.7734 3076.3189 151.9681 3080.2110 15.6908 3084.4419 78.7175 3097.6266 9.5506 3103.9621 47.7776 3106.1017 68.5351 3110.7500 16.7193 3110.8238 44.4227 3115.7766 36.2571 3118.2073 48.0908 3118.6312 16.8293 3125.2552 18.1785 3131.5497 25.1200 3134.6538 37.7326 3136.7165 14.8616 > 0.37113 GHz 0.03912 GHz 0.03619 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$