NIST 08061415473D 1 1.00000 -662.70288 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 43 42 0 0 0 0 0 0 0 0999 V2000 50.8378 60.6338 -1.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8688 59.5542 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4410 58.8661 -2.2666 O 0 0 0 0 0 0 0 0 0 0 0 0 50.5254 58.6773 -0.2141 O 0 0 0 0 0 0 0 0 0 0 0 0 51.3502 61.5333 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 48.4652 57.8569 -2.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 49.9093 58.5080 1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 52.3061 62.6276 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 48.0446 57.2898 -3.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7045 57.4678 1.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 52.8339 63.5289 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 53.7802 64.6313 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 54.3097 65.5332 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 55.2506 66.6397 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 55.7743 67.5363 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 51.6767 60.1267 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 50.3297 61.2323 -2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 48.9959 60.0009 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 50.4982 62.0054 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 51.8582 60.9117 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 48.8846 57.0675 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 47.5975 58.2890 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 49.8966 59.4629 1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 48.8637 58.1830 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 53.1550 62.1595 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 51.7944 63.2463 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 47.2958 56.5011 -3.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 47.6161 58.0736 -4.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 48.9083 56.8638 -3.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 50.2666 57.3097 2.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 50.7093 56.5129 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 51.7422 57.7934 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 51.9839 63.9894 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 53.3531 62.9107 0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 54.6294 64.1716 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 53.2593 65.2492 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 53.4609 65.9905 1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 54.8349 64.9168 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 56.0994 66.1833 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 54.7253 67.2553 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 56.4453 68.3132 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 54.9506 68.0372 1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 56.3314 66.9531 2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 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. > 2014-08-06 > 54815-13-3 > B3LYP/6-31G* > 1.7422 debye > -662.702884097 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 23.0636 0.0327 27.7783 0.5867 44.4315 0.4895 49.3253 0.5070 51.8337 0.3447 60.0800 0.9261 79.7067 0.1211 94.9969 0.0235 102.8499 0.1470 108.3066 1.9040 142.7027 3.2041 153.8990 0.0555 166.7827 0.9928 175.2202 0.5699 184.9559 0.3435 222.3145 0.1660 245.8651 0.0043 252.6440 0.3568 264.9730 1.1742 272.0023 0.8389 328.5690 0.8782 341.7423 5.5312 377.7169 3.3232 433.3287 0.6553 470.0069 0.4272 501.7284 0.7954 563.7646 3.2868 613.4309 3.4181 739.5271 4.7298 744.2220 0.0765 760.7403 0.3239 798.5413 3.1494 828.1876 0.9797 833.6166 1.0631 853.3740 6.9400 901.2377 8.5040 904.3533 1.6563 907.8062 8.0254 954.3674 6.4791 986.1984 21.2663 1000.5352 9.1643 1022.8167 2.9737 1036.3816 41.1529 1046.8554 4.6323 1054.8137 3.3522 1068.8519 0.7163 1070.3525 1.1503 1078.2048 11.9691 1091.6657 43.3574 1107.0326 181.4064 1140.2391 50.4554 1146.6756 19.1924 1156.1537 122.3534 1172.3668 96.4790 1195.2775 6.0270 1199.1677 23.9331 1210.7752 22.5926 1233.3336 4.7134 1248.2931 7.7154 1273.5036 4.6349 1290.6524 3.0636 1304.6096 3.2313 1310.6227 0.2551 1311.6125 1.9184 1333.2464 9.3792 1338.0821 1.9462 1340.6505 0.5194 1351.1340 1.9785 1352.6615 0.2975 1369.6417 19.3152 1391.5900 43.0754 1402.1603 48.5249 1414.9659 8.9887 1425.0836 0.3333 1426.5209 0.4625 1432.7097 16.7132 1434.6431 18.3359 1440.6806 0.8507 1457.4961 3.5827 1467.0354 3.1462 1507.7367 1.6098 1513.9285 0.9067 1514.0960 3.8350 1514.6402 4.7349 1514.9893 0.3611 1518.0307 0.2510 1523.9728 0.1866 1528.6457 5.3268 1529.9448 3.1034 1531.7860 2.0488 1532.8619 1.3047 1540.5503 0.0566 1545.4411 4.0746 1555.4452 1.3548 1559.9453 0.5852 2943.7180 28.4147 2977.4419 39.7867 2997.6641 65.1665 3009.0098 2.0049 3009.8963 1.7688 3013.6422 8.0396 3015.0573 2.3899 3022.6299 33.4385 3026.6103 51.6491 3028.7143 125.4674 3031.2279 4.2387 3035.1681 3.9376 3040.7427 44.3351 3045.4542 2.0287 3049.0234 33.9187 3052.3579 30.3228 3058.0650 7.5896 3058.6463 26.1910 3058.8822 13.3598 3069.2861 30.2623 3076.7660 99.5016 3100.0460 61.1289 3105.4250 74.3203 3110.0712 45.9599 3128.8117 26.2344 3129.3810 32.7318 3135.2635 32.8020 3135.8654 31.0244 > 1.20077 GHz 0.13363 GHz 0.12239 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$