NIST 06151500023D 1 1.00000 -912.02254 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 55 55 0 0 0 0 0 0 0 0999 V2000 3.1248 -3.6719 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0845 -4.1823 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 -3.1231 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 -4.1510 -1.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 -4.7394 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6607 -3.0800 -1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 -3.6230 -2.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3429 -2.6124 -2.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1860 -1.4154 -1.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 -3.3246 -2.8348 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2210 -2.5839 2.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0867 -1.8249 2.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6269 -0.3152 -1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 0.6121 -2.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 1.7689 -1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 2.7119 -2.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4266 3.8614 -2.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0043 4.8016 -3.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5207 -1.0714 -2.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6613 -1.7990 -1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 -1.4328 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9378 -2.1859 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3095 -3.7108 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1953 -2.7530 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5188 -4.5588 -2.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3074 -5.0850 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7352 -5.5816 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1858 -3.9790 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 -3.6390 -3.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3013 -2.3047 4.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1878 -2.3740 2.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0595 -3.6679 2.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1386 -2.0276 2.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2585 -0.7430 2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 0.2592 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4455 -0.7296 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8388 0.0159 -2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3898 1.0131 -2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3805 2.3471 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8339 1.3614 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2314 2.1340 -3.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7848 3.1277 -3.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 4.4368 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2450 3.4448 -1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5874 5.6101 -2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6652 4.2622 -3.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 5.2615 -3.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6439 0.0117 -2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5557 -1.3140 -3.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5965 -1.5614 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 -2.8785 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 -1.6424 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9722 -0.3491 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8867 -1.9826 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7673 -3.2684 0.7011 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 13 1 0 9 19 1 0 11 12 1 0 12 22 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 20 1 0 20 21 1 0 21 22 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 1 23 1 0 3 24 1 0 4 25 1 0 5 26 1 0 5 27 1 0 5 28 1 0 7 29 1 0 11 30 1 0 11 31 1 0 11 32 1 0 12 33 1 0 12 34 1 0 13 35 1 0 13 36 1 0 14 37 1 0 14 38 1 0 15 39 1 0 15 40 1 0 16 41 1 0 16 42 1 0 17 43 1 0 17 44 1 0 18 45 1 0 18 46 1 0 18 47 1 0 19 48 1 0 19 49 1 0 20 50 1 0 20 51 1 0 21 52 1 0 21 53 1 0 22 54 1 0 22 55 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. > 2015-06-15 > U308463 > B3LYP/6-31G* > 3.5842 debye > -912.022543602 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 11.7507 0.1140 14.6693 0.0467 26.6275 0.2222 34.1360 0.2748 34.6515 0.0143 45.8526 0.6470 52.8600 0.3038 53.9254 0.6137 73.2148 0.2018 79.4145 1.6873 89.1019 0.6116 101.2412 0.2675 124.4689 0.2846 127.4966 0.3135 139.4518 0.0515 143.5120 0.2020 149.5285 0.0225 176.5675 1.1963 205.1954 1.1874 233.0157 0.7690 249.2551 0.0126 251.9006 0.4932 252.9067 0.4859 285.9703 4.3669 304.8359 1.8739 331.4137 1.3562 354.2952 1.1572 365.0626 4.8782 399.9865 5.3705 410.6144 0.5230 421.5507 1.2729 441.7599 0.6415 462.8033 8.3067 476.8352 2.8481 551.3961 4.8731 559.4994 1.4085 609.7367 12.9637 651.6748 1.0527 713.8124 2.5272 723.7154 6.3242 737.9668 4.0622 742.2229 5.2109 749.8560 0.5466 762.6656 7.4281 771.7199 12.7499 801.4694 1.7616 812.4614 5.1381 846.6895 16.5851 853.0934 8.2497 861.0192 6.0986 862.8410 1.1866 900.0637 1.5288 905.2328 0.2541 906.7493 1.5547 932.7195 3.7973 970.8153 0.9548 973.1057 1.3260 997.2101 2.3775 1009.3058 2.4025 1014.7569 7.1014 1021.6194 1.2606 1022.0310 1.0988 1037.0365 2.5429 1040.2792 10.5606 1043.3725 2.2113 1057.3933 0.1778 1074.1700 1.4559 1074.4021 0.8864 1075.5539 11.2493 1076.5459 1.5551 1126.1081 60.7329 1136.6465 14.8826 1145.4112 1.9378 1149.2702 4.6034 1152.0035 10.7758 1214.7179 16.9308 1220.2096 19.7506 1221.3224 2.2921 1240.5214 9.6157 1248.2362 10.5034 1253.4246 6.9487 1270.1111 3.4653 1284.3731 10.7443 1299.5336 65.9340 1312.6152 5.9036 1334.7320 40.9668 1338.1233 22.6088 1338.9378 0.8921 1344.8187 3.0613 1347.0654 6.6836 1347.5400 1.7944 1349.6611 0.5925 1350.1106 1.3528 1352.4319 29.1535 1372.8332 9.4721 1397.3195 29.0195 1410.2407 74.5542 1414.2789 11.9707 1425.2113 2.2464 1426.0963 2.2261 1428.7416 20.8577 1441.7635 1.9466 1441.9204 0.8406 1443.6721 0.8010 1446.5321 41.2544 1453.8574 69.7856 1502.0778 4.6726 1514.5313 4.7381 1515.0439 0.6432 1515.7256 0.9724 1516.1121 1.9027 1518.0132 5.3680 1520.9316 8.4022 1521.7887 5.8187 1522.6691 5.9167 1529.2161 16.2199 1530.0394 4.2144 1530.1467 4.9895 1533.9861 0.9944 1536.8710 4.5166 1543.3465 7.4730 1543.4516 0.9731 1560.0854 2.5370 1622.5815 3.6180 1670.9636 19.8688 1724.4578 244.3067 3009.4342 8.7454 3012.6556 1.1859 3015.3881 6.5806 3017.0115 6.9925 3025.7538 52.5019 3027.4942 45.7310 3033.0420 19.7941 3034.4663 2.2117 3035.6669 26.7342 3038.1828 15.3955 3041.0962 34.3129 3041.8700 47.1926 3042.8200 39.4840 3046.0498 0.6748 3050.6231 12.0963 3057.6232 37.5359 3064.5395 31.1942 3068.2799 17.9820 3069.4745 50.7267 3080.9886 86.6000 3098.3899 23.0302 3098.6609 30.8486 3106.8419 64.3194 3107.4773 67.1062 3110.4335 42.2349 3112.1667 43.4785 3116.0589 29.0814 3126.2194 15.4094 3156.6095 23.3929 3177.3604 13.6002 3179.7240 19.4620 3197.0185 13.9633 3214.2602 5.5812 > 0.20538 GHz 0.13968 GHz 0.09714 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$