NIST 07181217313D 1 1.00000 -430.22817 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 29 0 0 1 0 0 0 0 0999 V2000 1.6653 2.1953 1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8348 1.5633 0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 2.0536 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 1.1292 -1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 0.9272 -1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1964 0.0148 -2.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7678 -1.4111 -2.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 1.8905 1.4446 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 -0.0139 -2.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7952 1.6781 -3.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6088 1.8081 2.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 1.9914 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8022 3.2813 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7093 0.4662 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 2.1655 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5418 3.0586 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8926 0.1507 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3961 1.9156 -1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 0.5140 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 0.4441 -3.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8316 -1.4304 -2.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 -1.8765 -1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2396 -2.0440 -3.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 1.6340 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5518 -0.4441 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8336 -0.6204 -3.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 0.9947 -2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 2.6387 -3.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 0.9927 -3.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8769 1.8447 -3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 10 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 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. > 2012-07-18 > 51079-52-8 > B3LYP/6-31G* > 1.4069 debye > -430.228174858 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 41.0538 0.1677 54.1552 0.5093 87.1685 0.3882 108.7340 0.1073 151.0652 0.3495 187.8262 0.3416 234.2022 0.0389 244.1093 0.3358 258.3476 0.4118 260.5132 0.0281 303.8228 22.1514 311.9619 0.8090 336.5800 81.0652 350.2341 13.6598 390.3076 1.5503 408.8038 0.7764 454.9469 1.9590 467.3637 4.2010 468.9012 3.8295 552.9711 6.3779 806.1470 1.2461 831.7066 4.5416 866.8412 1.1086 886.5866 0.4531 902.5579 0.3372 942.1956 1.0090 948.1849 23.6294 969.8307 5.4526 978.2163 1.6995 996.5473 1.2743 1029.6124 4.6686 1051.3205 3.3506 1079.8677 0.8553 1098.7184 1.7734 1123.4962 57.5214 1170.7790 22.6587 1184.4288 4.9001 1200.3260 12.6849 1207.7787 0.8267 1252.9873 21.2229 1276.4227 24.9125 1306.6019 2.3267 1335.5053 1.4159 1341.6359 11.8410 1378.5012 4.2001 1385.1828 1.3122 1392.1639 13.8963 1401.8800 8.6264 1418.6237 1.2852 1429.9997 5.2000 1437.8276 19.7834 1441.9597 5.9209 1445.3256 5.8124 1448.6219 4.9357 1509.5792 0.2484 1512.8259 2.8958 1520.6545 2.2426 1524.4966 1.2079 1527.4261 1.4916 1529.0873 1.9392 1532.3441 5.0387 1533.9706 5.3183 1536.6353 3.3557 1541.8686 10.4896 2962.3652 55.2893 3007.0236 11.8772 3013.4824 19.6552 3025.0313 4.2038 3030.2718 22.6885 3034.1397 35.0481 3039.4192 19.6608 3039.6028 35.6590 3041.9829 16.8377 3054.7513 74.3057 3086.9387 9.0241 3096.0234 5.7037 3102.5038 71.6501 3103.2387 28.6484 3105.6581 40.7458 3107.5693 52.2023 3114.6710 56.9804 3118.7336 35.6914 3134.8711 28.6384 3733.3275 4.5723 > 1.87860 GHz 0.61781 GHz 0.54100 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$