NIST 07101500263D 1 1.00000 -1001.06521 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 45 46 0 0 1 0 0 0 0 0999 V2000 8.1829 5.4218 -2.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2214 6.2347 -2.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5628 7.4824 -1.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8760 7.9461 -1.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8412 7.1550 -2.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4962 5.9067 -2.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6782 1.8012 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6239 0.9415 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 -0.1696 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 -0.4384 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0835 0.4165 1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3956 1.5250 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1970 0.2876 -3.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4470 1.5969 -3.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9388 2.8426 -2.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4363 1.6972 -3.9517 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4232 2.7043 -2.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6953 2.8506 -0.8217 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2767 2.5066 -2.9760 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0817 2.7184 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7849 4.0659 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8128 4.0734 -3.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9807 3.0232 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1913 5.8918 -2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7998 8.0960 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1422 8.9206 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8632 7.5137 -2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2493 5.3005 -3.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 1.1457 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 -0.8197 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7986 -1.3001 1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6505 0.2256 2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2002 2.1897 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 0.3705 -3.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4040 0.0451 -2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5987 -0.5038 -3.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0234 2.2903 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5769 2.0123 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7995 3.9482 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8563 4.4727 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2478 4.7841 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7781 4.0769 -3.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4464 3.8649 -4.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3817 3.8251 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0345 3.3839 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 24 1 0 0 0 0 3 2 2 0 0 0 0 3 25 1 0 0 0 0 4 3 1 0 0 0 0 4 26 1 0 0 0 0 5 4 2 0 0 0 0 5 27 1 0 0 0 0 6 5 1 0 0 0 0 6 28 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 29 1 0 0 0 0 9 8 2 0 0 0 0 9 30 1 0 0 0 0 10 9 1 0 0 0 0 10 31 1 0 0 0 0 11 10 2 0 0 0 0 11 32 1 0 0 0 0 12 11 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 15 14 1 6 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 1 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 7 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 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. > 2015-07-10 > 42597-26-2 > B3LYP/6-31G* > 3.3958 debye > -1001.06520686 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.4039 0.1895 21.9262 0.0868 34.8324 0.2310 47.8880 0.5618 49.5655 0.4969 67.1867 5.1582 75.4447 0.4644 83.6245 0.2929 93.1263 0.5548 115.9407 0.1147 155.4545 3.3764 165.7919 2.3860 169.0805 0.6647 187.8901 0.5613 211.0750 3.0311 224.9728 0.6644 232.5148 1.6353 264.2197 1.2419 292.0671 0.5324 347.2313 6.2131 351.7823 8.5704 368.2792 1.8602 388.2473 1.9047 420.4659 0.0183 420.9797 0.0093 430.4826 2.7470 454.9553 1.6212 473.0265 1.4215 512.7903 18.8108 538.2448 20.9417 569.6044 2.1952 609.9677 1.9734 626.8736 4.5153 636.5283 0.0879 637.4437 0.0949 649.3039 9.9749 716.1851 20.6008 717.4140 29.3397 731.5935 12.8641 754.0405 14.1310 770.9951 23.1801 791.1802 12.1507 806.7763 2.9260 831.3969 1.5758 849.6668 0.2763 864.1608 0.2122 865.1463 0.1794 874.9644 12.7991 891.4273 0.8665 916.2632 1.7172 932.2397 2.7591 935.5534 4.2312 964.4319 4.5251 972.3390 0.1999 973.0308 0.2962 996.0487 1.0828 996.4490 0.8669 1010.7355 7.7030 1018.4390 0.6250 1019.4860 0.5838 1026.4970 14.4721 1052.3460 11.3685 1060.9629 1.7007 1061.1766 5.5879 1080.6213 28.3446 1098.2306 7.7220 1116.8547 19.1907 1127.8437 17.9033 1130.7951 35.6135 1192.5082 9.4271 1193.0655 0.1419 1194.8687 114.2255 1206.5544 18.0486 1217.0685 8.6080 1217.9291 2.5631 1227.1975 35.9269 1232.8057 16.0973 1238.2483 136.3842 1244.1454 14.0295 1306.4602 51.1249 1345.3162 11.6556 1354.8423 8.7478 1359.5731 2.8181 1365.6312 6.9392 1369.9444 7.7509 1376.6450 2.8894 1384.8814 17.4741 1409.3797 39.8913 1422.8730 6.2925 1446.1745 7.5922 1497.0210 15.1481 1500.7992 1.2986 1501.3700 12.8955 1502.3748 5.2737 1508.9408 6.4191 1516.5626 6.5469 1518.0631 2.8663 1520.6207 11.3636 1530.7595 18.2731 1546.7465 3.9953 1546.7853 20.5309 1641.4197 1.1453 1641.9888 2.1546 1663.9434 6.7232 1664.4833 3.3743 1785.1982 158.2641 1800.6650 118.8577 3063.4378 14.8239 3064.2591 1.1009 3070.5648 15.6056 3082.2222 9.2819 3095.5133 22.3690 3129.5201 5.9591 3130.1604 22.6567 3132.0520 3.5388 3133.8657 5.3152 3144.4420 9.5121 3163.1006 19.9146 3171.0495 9.8445 3177.6725 5.1232 3179.6271 1.2802 3182.7155 0.4348 3188.1188 8.7024 3192.4074 16.5018 3198.9783 26.0799 3199.0469 34.7437 3208.1218 29.1498 3209.0739 18.6612 3219.2587 9.1886 > 0.38772 GHz 0.18137 GHz 0.17248 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$