NIST 11071316233D 1 1.00000 -1504.19332 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 66 66 0 0 0 0 0 0 0 0999 V2000 5.4224 1.1576 2.0389 P 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 2.4619 1.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6941 -0.0838 1.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9091 0.6673 2.3497 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7055 1.0232 3.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8845 -0.4262 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1730 0.5095 -1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3113 0.0646 -2.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1543 -1.2838 -2.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8556 -2.2028 -1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -1.7781 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1904 -0.5680 3.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6931 -0.7963 3.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1043 -2.0717 3.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6163 -2.3296 3.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0397 -3.5964 4.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5499 -3.8610 4.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9759 -5.1244 5.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4850 -5.3828 5.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3317 1.4689 3.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 2.9355 4.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8268 3.4067 4.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7370 4.8814 4.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2975 5.3695 4.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2045 6.8443 5.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2355 7.3375 5.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3206 8.8115 5.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2836 1.5567 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5393 0.7876 -3.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2612 -1.6163 -3.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 -3.2552 -1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4870 -2.4754 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 -1.3893 2.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8230 -0.4689 4.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1928 0.0767 3.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0151 -0.8518 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5781 -2.9367 3.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7762 -2.0046 4.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1436 -1.4614 4.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9421 -2.4037 2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5059 -4.4633 4.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7178 -3.5184 5.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0849 -2.9929 4.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8715 -3.9432 3.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4405 -5.9918 4.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6568 -5.0412 6.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7568 -6.2902 5.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0467 -4.5474 5.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8279 -5.5066 4.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9218 0.8200 4.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7708 1.2830 2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7447 3.5353 3.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8623 3.0725 4.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3518 2.7834 5.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 3.2537 3.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 5.5013 3.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 5.0338 5.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 4.7473 5.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2735 5.2153 3.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7013 7.4658 4.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7677 6.9986 6.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7325 6.7172 6.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7972 7.1834 4.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3608 9.1332 6.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8605 9.4596 5.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 8.9911 6.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 1 5 1 0 3 6 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 4 12 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 5 20 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 2 0 7 28 1 0 8 29 1 0 9 30 1 0 10 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 19 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 23 56 1 0 23 57 1 0 24 58 1 0 24 59 1 0 25 60 1 0 25 61 1 0 26 62 1 0 26 63 1 0 27 64 1 0 27 65 1 0 27 66 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. > 2013-11-07 > 6161-81-5 > B3LYP/6-31G* > 3.2619 debye > -1504.19331625 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 5.3598 0.0475 10.0265 0.1197 13.3710 0.1381 20.4445 0.0457 23.3953 0.0705 29.6447 0.2169 33.9710 0.4524 39.1179 0.0462 46.5409 0.2888 57.2743 0.3905 61.2301 1.0142 73.0632 0.6421 87.2781 0.1121 91.0497 0.1721 102.3771 0.1044 105.4675 0.4667 121.3448 1.5863 125.4166 2.8958 144.3018 0.5471 147.7155 1.1351 152.6478 0.0834 154.6693 0.6487 160.9648 0.8674 163.4824 0.4339 176.6164 2.3906 194.9891 1.4097 222.6513 0.6268 234.6720 2.9656 246.7304 0.0009 249.6768 0.0007 271.6292 2.0577 293.2678 2.7038 301.4868 2.0469 313.3009 0.9351 349.1464 11.6076 365.4833 15.9348 403.2778 2.6210 424.2905 0.5605 430.1461 5.8795 450.1688 2.4146 475.0259 29.3740 480.4562 10.2959 496.5041 46.6335 511.7148 1.0341 520.5539 45.6379 563.3808 23.4879 583.1964 8.4079 629.4492 5.9611 703.0112 11.3955 731.1891 8.9147 738.4964 4.3402 739.4189 4.5501 745.9676 0.1917 746.0966 0.1021 767.0901 6.2224 768.5937 0.9100 774.0649 48.0015 799.6827 73.3041 815.1670 1.9635 817.3912 34.3767 848.9115 0.2510 878.6026 79.6746 883.8178 1.4616 885.6915 68.1084 904.8946 0.0433 906.5251 9.7085 920.1158 148.6509 928.4525 275.4374 967.0893 3.7578 967.8403 2.1483 968.7918 0.8424 993.4033 1.4511 1002.8604 13.5178 1004.2291 3.4422 1012.5973 114.0145 1019.3160 7.1268 1021.1822 47.6038 1044.9723 63.9621 1045.9065 2.9481 1049.8652 235.3032 1052.6771 255.1419 1053.4782 2.9130 1056.2910 59.3162 1065.4072 82.4591 1072.1578 15.5194 1073.9599 21.1616 1075.3407 27.0323 1076.9704 40.1056 1088.4742 50.5253 1096.9947 83.6698 1110.0865 5.9246 1150.4025 1.3825 1151.7497 1.5550 1190.0044 3.0465 1201.5027 38.0704 1204.6778 1.5507 1212.5269 15.4117 1235.3723 0.8138 1238.0865 135.0890 1242.6941 112.4203 1253.8788 2.9256 1254.5977 1.5803 1276.3151 0.2243 1280.6079 15.0663 1300.5180 80.9481 1304.4522 5.9219 1308.1836 63.9380 1315.9583 0.4748 1320.8177 22.3442 1336.5021 1.3969 1339.2853 0.8569 1342.1554 5.2988 1343.0349 0.4990 1343.5258 0.4506 1350.6136 0.6744 1351.6161 0.1553 1354.7029 0.4283 1354.8521 0.7561 1355.5832 5.3893 1356.3908 0.0400 1367.8141 7.6096 1396.8814 0.5500 1397.4453 0.3241 1422.6457 4.8026 1422.8465 1.1691 1426.7529 0.0885 1427.2997 0.2131 1438.8201 21.7556 1440.9098 2.6164 1441.8556 1.1433 1443.0672 5.4572 1503.9003 1.3025 1513.9416 0.0688 1514.3933 0.0970 1514.5959 0.1335 1515.0805 0.0220 1518.6973 0.3474 1519.1300 0.3362 1523.7130 0.5924 1524.1512 0.9617 1529.1894 5.4603 1529.9862 6.0058 1530.7937 1.0009 1530.9855 0.5600 1537.3264 1.0593 1538.4437 2.2937 1541.2337 114.4225 1543.3312 2.4250 1544.7579 3.0837 1549.0921 3.4623 1550.1857 5.3296 1648.3578 19.5106 1658.6171 50.9542 3010.5431 1.4423 3011.7414 0.5410 3013.9098 4.2576 3014.4805 2.2040 3014.5359 3.4844 3016.7085 0.3111 3023.7172 5.2745 3024.5175 3.6742 3028.9161 107.3164 3029.6687 124.1830 3032.8315 0.1128 3032.8445 8.1003 3037.7608 2.3078 3038.6785 1.1523 3041.3365 43.2486 3042.0159 42.1903 3045.5439 1.7044 3047.2335 1.1605 3050.1487 16.2354 3052.1144 13.0078 3062.2274 0.6133 3062.4043 0.2983 3063.5279 35.2120 3068.5327 44.5083 3074.5792 89.2580 3075.2583 123.7914 3089.2237 26.7476 3099.2278 3.3010 3105.9414 67.3639 3106.6453 66.5092 3110.6175 45.5128 3111.3125 44.4492 3119.3723 54.7763 3125.7601 48.1590 3186.7762 0.3025 3195.9330 16.1638 3208.8975 29.5726 3217.0605 7.9468 3241.5974 3.9235 > 0.18085 GHz 0.04395 GHz 0.03656 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$