NIST 07221405073D 1 1.00000 -538.71709 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 24 0 0 0 0 0 0 0 0999 V2000 -2.1722 -0.5724 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7115 0.7647 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4116 1.2165 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 -1.7407 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8278 0.5269 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 -1.9448 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9755 -0.8523 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 -3.0996 -0.0404 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -1.3799 0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0972 1.3858 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2675 2.2366 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1404 2.2586 1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2534 -0.6895 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4824 1.5301 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3119 2.2996 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 -2.6768 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 -2.3637 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9464 0.7017 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2131 2.7898 -1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2805 1.6082 -2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4616 2.9715 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 2.8080 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0588 1.6460 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3305 2.9979 1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 1 2 0 0 0 0 4 16 1 0 0 0 0 5 10 1 0 0 0 0 5 7 2 0 0 0 0 5 3 1 0 0 0 0 6 8 2 0 0 0 0 6 4 1 0 0 0 0 7 9 1 0 0 0 0 7 6 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 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. > 2014-07-22 > 1946-74-3 > B3LYP/6-31G* > 3.5263 debye > -538.717091364 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.7986 0.4117 80.8916 0.0785 118.8712 0.8173 188.0055 0.0212 202.7328 1.4320 233.4386 0.0938 249.4785 0.3763 265.4447 0.1358 328.3476 0.1739 386.0887 1.0874 402.5658 1.0147 416.6374 0.1825 451.3089 12.6932 471.3990 10.0720 518.2552 0.5592 580.2536 1.1370 631.9890 1.7909 665.6884 12.7126 712.9715 24.4046 725.5454 17.5044 802.9142 18.0564 837.7813 5.1628 853.4822 80.6176 886.7712 7.9205 898.0739 17.8398 944.2243 0.6648 971.7098 0.0510 986.0977 1.6023 997.9143 0.3345 1007.8528 11.9574 1023.2205 1.1772 1092.6264 9.8573 1130.6967 2.2886 1194.5450 1.9297 1213.6770 12.6502 1256.0059 23.3881 1277.2754 19.2316 1319.0993 59.7432 1340.2612 9.3367 1375.6694 2.0233 1406.8883 66.5085 1426.8567 2.6821 1446.2527 22.8141 1459.3808 60.6810 1475.1209 340.4958 1516.7718 0.0366 1522.8025 3.9096 1524.6852 109.0662 1530.7800 56.5765 1538.0787 30.7693 1545.1944 23.0238 1627.9803 25.1495 1663.9263 15.4185 1690.6958 123.1207 3043.5498 24.1442 3047.3564 27.8922 3100.9805 28.8341 3105.9218 0.5071 3120.9073 21.5828 3121.4464 42.6676 3132.2483 27.7270 3163.7369 3.5371 3173.8305 12.7351 3191.1917 27.4335 3198.2039 146.3674 3200.4326 12.2143 > 1.38594 GHz 0.75363 GHz 0.54662 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$