NIST 07081507143D 1 1.00000 -1741.92283 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 75 75 0 0 0 0 0 0 0 0999 V2000 0.8541 0.0548 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 0.8123 -0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4723 2.1145 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4342 2.7417 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9579 2.0440 -2.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5563 0.7493 -2.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5929 0.1605 -1.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2474 -0.5050 1.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 0.0359 0.1027 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 -1.2199 -2.2851 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9089 -1.8271 -3.0721 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8394 -1.6551 -1.7801 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 2.6956 -3.3017 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4064 2.0434 -4.2447 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2956 3.8415 -3.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0670 2.9051 0.5471 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 3.8986 0.8895 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1185 2.5195 1.0514 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8552 0.7247 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3499 0.5930 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1784 1.2969 -1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6902 1.1931 -1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5271 1.9009 -2.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0388 1.8108 -2.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8761 2.5236 -3.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3876 2.4432 -3.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2249 3.1599 -4.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7360 3.0866 -4.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5735 3.8062 -5.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0843 3.7381 -4.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9222 4.4600 -5.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4326 4.3954 -5.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2713 5.1190 -6.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7813 5.0565 -6.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6212 5.7807 -7.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1275 5.7128 -7.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 3.7455 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9815 0.2055 -3.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5517 1.7769 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5693 0.2613 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6069 -0.4726 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5779 1.0159 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 2.3582 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9381 0.8690 -2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9778 0.1328 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9280 1.6175 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2307 2.9592 -2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2928 1.4718 -3.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3365 0.7529 -2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2711 2.2378 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5731 3.5799 -3.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6478 2.0932 -4.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6917 1.3872 -3.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6145 2.8722 -2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9170 4.2148 -4.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0014 2.7284 -5.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0447 2.0319 -3.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9583 3.5169 -3.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2621 4.8601 -5.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3541 3.3740 -6.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3963 2.6844 -4.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3027 4.1692 -3.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6084 5.5131 -5.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7060 4.0274 -6.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7468 3.3424 -5.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6481 4.8271 -4.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9561 6.1717 -6.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0574 4.6864 -7.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0978 4.0041 -6.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9959 5.4888 -5.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3061 6.8325 -7.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4079 5.3483 -8.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3770 6.1694 -6.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6989 6.2381 -7.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4791 4.6739 -7.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 8 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 10 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 35 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 36 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 M CHG 6 10 1 12 -1 13 1 15 -1 16 1 18 -1 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2015-07-08 > 53848-85-4 > B3LYP/6-31G* > 4.2394 debye > -1741.92282846 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 7.8953 0.1551 8.8460 0.1166 14.8043 0.0428 18.6374 0.0005 27.7493 0.0544 33.1490 0.1106 35.9437 0.2280 38.8954 0.3001 48.0133 0.0250 48.7145 0.1415 51.4234 0.0035 56.0895 0.0002 66.8302 0.1847 72.7358 0.0006 76.4280 0.4220 81.2823 0.1024 98.4968 0.0110 107.7017 0.4615 108.2668 0.9266 118.8729 10.0042 122.7180 0.2477 128.3020 0.4636 135.9209 1.6842 141.5924 0.0603 146.4082 0.0832 153.2764 4.3408 161.1043 0.1313 163.5442 0.1036 170.5802 1.7949 171.2926 0.3592 175.7717 0.7372 177.5241 0.0028 180.1563 0.0193 198.1399 0.0320 210.4091 1.0541 228.5544 2.3436 232.0784 1.9828 246.0970 2.8234 254.8335 0.0022 278.7358 0.1866 312.1166 1.3283 329.7631 0.8382 330.3200 0.0725 333.0534 0.4465 364.3050 1.1137 371.1989 1.9927 403.7064 3.5879 411.3730 1.1206 436.8154 8.8645 454.3989 2.0403 466.2753 1.4627 478.4563 0.9976 494.6641 1.9872 521.2779 0.9732 524.4294 0.8573 542.0879 5.5888 574.0596 11.4704 594.6531 18.3037 613.8264 5.3062 695.3709 20.1919 715.2951 2.9862 738.4135 7.7965 738.6218 0.1938 738.8323 1.2281 739.2809 9.5351 741.0610 0.4035 745.8174 3.3566 747.3440 52.1101 751.1687 18.9028 754.7035 0.0056 768.5158 0.9942 771.5689 2.9245 774.4989 38.9195 788.1551 0.0492 797.9328 9.3122 812.7364 0.2525 836.8826 4.1557 843.5508 0.0814 877.9667 0.1232 905.0048 1.4913 914.9592 0.1495 934.9402 57.4131 944.5830 40.3967 952.8692 0.0792 968.3901 17.2696 973.9585 0.5795 983.4973 0.6235 987.2650 0.4774 989.9491 0.0926 1002.1016 2.5902 1011.4556 3.2061 1024.3287 0.3213 1026.8547 6.0957 1031.6489 21.1332 1045.7456 9.4098 1052.5463 3.2911 1053.9399 0.1392 1063.5597 0.2458 1068.2190 1.8346 1071.2010 0.1376 1072.5762 1.1260 1074.9954 1.4496 1075.2546 0.0765 1075.3080 0.0809 1076.2171 0.8075 1090.2442 67.9066 1101.8608 3.1308 1131.1729 9.8461 1139.8845 51.8312 1153.2056 1.6000 1195.1177 19.4028 1196.6350 11.3706 1201.3094 0.0829 1221.3261 0.0388 1228.0205 2.0787 1233.9160 0.1587 1248.5862 2.1608 1251.7360 0.2704 1270.2705 0.1045 1271.3485 0.5696 1291.1130 3.4850 1291.9853 1.7214 1305.3118 619.7619 1310.1721 23.0639 1313.7357 0.0710 1326.6470 1.2257 1335.4405 1.0802 1336.4205 0.2033 1338.2706 0.4464 1341.3248 0.1556 1343.3067 0.3089 1349.1185 0.0415 1350.5359 0.1910 1355.1789 0.0540 1356.6937 0.1513 1357.0972 0.1176 1359.8373 0.0016 1360.4554 0.0506 1363.7962 0.9519 1376.7467 1.0610 1391.7992 307.9059 1392.7112 345.5435 1394.6239 1.7096 1407.1897 6.4205 1409.3760 0.3741 1420.2195 0.6416 1425.5853 0.1353 1426.8891 0.4276 1427.7456 0.0640 1429.5712 0.0777 1430.1095 2.2829 1430.2212 0.1234 1442.2613 0.9958 1442.7858 9.7549 1475.5293 8.3565 1512.4455 0.0254 1512.4814 0.0048 1513.8425 0.0120 1513.9616 0.0614 1515.8490 0.0998 1516.0031 0.1476 1517.6629 0.2963 1518.3006 0.0349 1520.7965 0.2969 1523.4362 1.4998 1526.1658 1.6043 1529.6871 0.6622 1531.0222 5.6910 1533.6605 0.6892 1537.5040 0.1100 1540.9223 0.5375 1543.6679 0.3443 1545.5841 0.0945 1546.7240 7.1337 1610.2611 51.2731 1632.1260 133.6747 1655.8077 11.4641 1680.3863 245.0199 1682.7259 247.9740 1836.9095 362.5454 3009.7687 0.1333 3009.8970 0.0278 3010.8007 0.1038 3011.2710 0.1352 3012.1144 0.3826 3013.0749 0.1093 3014.1868 0.3982 3014.5299 0.2967 3016.5986 3.2605 3017.1556 1.3498 3020.5588 0.7464 3023.9789 0.9579 3026.9765 1.8306 3029.1310 47.3212 3030.3703 376.7328 3030.5364 5.5508 3030.8573 3.6812 3031.6467 0.8895 3033.0498 0.3841 3035.1957 0.2377 3038.0495 0.6960 3041.3303 1.2081 3041.5638 43.9541 3044.9711 0.5191 3050.5140 0.5451 3054.5973 5.3911 3056.5085 0.0023 3062.3726 3.0150 3064.3364 44.2910 3067.8327 1.5445 3072.7112 17.3723 3076.7505 20.7049 3079.4609 397.7092 3094.4857 15.7076 3106.2679 69.2366 3110.5112 45.5769 3122.0402 41.6283 3274.9141 27.1507 3275.4047 28.2348 > 0.22753 GHz 0.01341 GHz 0.01327 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$