NIST 06231422233D 1 1.00000 -364.21575 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 17 0 0 0 0 0 0 0 0999 V2000 17.0467 30.0389 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3482 29.2239 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3016 31.4306 -0.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9993 27.7598 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2222 29.2811 -1.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4090 30.2578 2.2578 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1858 29.8370 1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3542 29.8560 0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5493 29.7142 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5042 31.7573 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9092 27.1518 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4700 27.6538 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3443 27.3464 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8080 28.7377 -1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2418 30.2488 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0503 29.4677 2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9792 29.1362 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6732 30.7454 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 2 5 1 0 2 7 1 0 6 7 1 0 1 8 1 0 1 9 1 0 3 10 1 0 4 11 1 0 4 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 6 16 1 0 7 17 1 0 7 18 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. > 2014-06-23 > 115-69-5 > B3LYP/6-31G* > 2.1574 debye > -364.215751282 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 58.0420 2.6099 144.2143 3.4335 217.2634 0.9282 236.3798 0.3530 298.7309 8.6381 328.0198 34.0465 333.7791 62.5752 358.3903 20.7725 371.3062 56.9113 414.3012 9.4280 500.5688 34.2258 532.8158 110.7370 568.9661 3.5624 770.6520 0.2297 891.9447 68.5623 910.8304 61.5069 939.8270 52.2144 963.2581 18.0146 1019.1900 32.0382 1039.0700 53.3752 1077.3674 32.1747 1095.4092 82.3094 1159.1563 35.5862 1210.8322 38.8164 1237.3144 4.2812 1302.0821 9.6642 1355.6655 4.4522 1374.8178 15.0295 1417.0640 22.7122 1428.1956 23.8663 1432.1784 8.9342 1443.1084 29.8013 1516.6877 0.8612 1521.9264 3.8261 1522.6922 4.9869 1535.6780 4.3526 1697.1383 31.0227 3021.4615 44.0127 3039.2255 43.8646 3044.0000 35.5778 3082.8954 21.2273 3096.9845 54.6153 3120.2979 25.6872 3124.3069 24.0457 3442.7132 1.9641 3528.6638 1.2289 3726.1764 31.0726 3750.0025 12.6282 > 2.68910 GHz 2.51529 GHz 1.84719 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$