NIST 08041402543D 1 1.00000 -774.56598 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 42 42 0 0 0 0 0 0 0 0999 V2000 -1.5230 3.6353 -1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4264 4.6063 -2.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8572 4.1424 -2.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3026 2.2451 -2.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 1.2794 -1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 0.8707 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0477 -0.0759 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3312 -0.3788 1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 0.3167 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 0.6721 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4807 2.3561 -3.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6342 3.9050 -3.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1687 4.0663 -4.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0641 3.4408 -3.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 -1.2990 2.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0176 4.9898 -5.5564 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6683 6.2925 -5.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3272 7.1512 -6.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 4.1047 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 3.5014 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 5.5748 -1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 4.7904 -3.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3135 3.9721 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2987 1.8575 -2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2777 1.2199 -1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0327 -0.5160 -0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8281 1.2355 1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6744 -0.3034 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 1.3381 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 -0.2426 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3081 1.3692 -3.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9957 2.9696 -4.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4965 2.8185 -3.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1283 4.3954 -4.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2665 3.1259 -5.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2114 2.4630 -3.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3524 3.3509 -2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7546 4.1365 -3.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8185 -1.6888 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 -0.7819 3.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 -2.1542 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7137 6.4800 -5.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 4 11 1 0 1 2 1 0 3 12 2 0 1 4 1 0 12 13 1 0 2 3 1 0 12 14 1 0 5 4 1 0 8 15 1 0 13 16 1 0 16 17 1 0 17 18 2 0 7 8 2 0 8 9 1 0 9 10 1 0 10 5 1 0 5 6 2 0 7 6 1 0 1 19 1 0 1 20 1 0 2 21 1 0 2 22 1 0 3 23 1 0 4 24 1 0 6 25 1 0 7 26 1 0 9 27 1 0 9 28 1 0 10 29 1 0 10 30 1 0 11 31 1 0 11 32 1 0 11 33 1 0 13 34 1 0 13 35 1 0 14 36 1 0 14 37 1 0 14 38 1 0 15 39 1 0 15 40 1 0 15 41 1 0 17 42 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. > 2014-08-04 > R233286 > B3LYP/6-31G* > 4.4079 debye > -774.565982068 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.0956 0.6277 22.0294 0.7723 32.5364 1.9684 40.6874 0.2666 53.4621 1.0484 65.1164 0.6549 73.7691 1.2635 128.4251 9.0980 136.4662 9.3735 161.2053 1.2027 182.5729 0.2723 192.0274 0.2241 210.4518 0.1443 235.4954 0.4304 241.1734 1.5521 262.0351 0.5177 267.7703 1.0823 300.7891 0.4996 311.5033 0.1316 341.8490 1.0358 348.9091 1.2461 366.5332 0.6384 392.6573 0.9990 440.4651 2.3598 446.0421 0.6346 484.8856 0.5499 497.0871 2.3492 521.2957 1.3369 527.9400 0.5179 541.8510 2.3326 571.3847 3.4813 685.1164 10.8105 720.1681 4.4049 772.7242 0.3524 773.3645 2.0812 804.1663 7.7987 817.6089 1.9420 857.8713 13.8003 881.0931 9.9250 891.4981 5.6439 922.2509 1.0538 946.0466 0.5183 957.7849 1.0879 976.0764 3.9716 981.0664 4.2131 1005.7810 19.7313 1016.4102 66.7110 1017.0034 0.7479 1033.9980 9.8749 1041.6609 9.0334 1046.9416 15.2506 1062.6232 1.7618 1083.6479 13.3409 1088.7326 3.2615 1099.6770 12.7280 1110.0649 16.8269 1123.8483 27.8478 1136.0316 20.1374 1156.4687 84.5020 1170.6160 174.2536 1193.5869 0.4888 1212.9068 6.9133 1223.8122 1.0985 1254.1153 2.9754 1271.8656 9.2384 1278.6899 5.8624 1325.0417 74.0225 1329.2507 1.3137 1347.7192 1.0053 1359.5541 6.7894 1369.6025 5.5261 1383.7653 19.1845 1393.3096 0.9364 1399.7434 2.4404 1413.6113 1.7810 1419.6514 2.3319 1421.9493 0.5267 1439.8722 6.6410 1441.8308 4.8234 1443.2967 2.0976 1449.4245 3.0338 1497.6318 2.4783 1504.3314 3.5785 1505.3772 2.8621 1508.0422 3.7801 1509.9185 4.6508 1516.2534 5.3888 1519.4811 5.8297 1525.3203 4.9997 1527.5704 8.5272 1534.0676 3.5373 1534.6335 4.0158 1678.7475 0.8659 1733.9862 13.6277 1745.3291 2.4718 1869.7504 483.7412 2977.5635 11.5594 2979.7576 60.2357 2988.7895 36.6602 2994.5517 34.5258 3018.8857 58.3054 3021.4293 21.1156 3036.4517 29.0243 3040.5501 35.3284 3051.6872 16.6782 3060.0181 18.8394 3064.7550 49.0212 3069.6910 21.8916 3075.0438 38.6419 3077.8179 9.8621 3094.3330 15.9576 3099.7694 25.2786 3114.1324 48.4255 3118.3278 22.9239 3123.6072 11.6586 3124.4532 29.8215 3129.5046 32.4864 3134.7393 38.2845 3164.9816 37.3011 3191.2459 24.7031 > 1.16617 GHz 0.12972 GHz 0.12404 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$