NIST 07011510103D 1 1.00000 -233.67097 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 15 14 0 0 0 0 0 0 0 0999 V2000 0.7809 1.1565 2.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 1.7598 1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8124 2.6139 2.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3746 0.6592 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0175 2.6759 0.7898 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 0.5714 2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 0.4878 3.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 1.9524 3.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4263 2.0087 2.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 3.0681 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3469 3.4192 2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0257 1.1037 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 -0.0350 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6018 0.0724 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3225 2.1690 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 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. > 2015-07-01 > 75-65-0 > B3LYP/6-31G* > 1.5087 debye > -233.670968062 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 205.6955 2.1897 262.6127 2.8043 276.2066 0.0487 318.6318 79.1476 340.4336 1.5711 344.2385 29.3653 413.6543 0.5347 461.1958 8.6532 466.7807 12.4877 750.0187 1.9920 915.9724 0.0033 930.7782 3.9407 942.4232 35.9658 973.2039 0.0035 1041.2727 11.0503 1059.8584 1.8104 1174.7544 53.7206 1255.9807 51.0707 1273.5054 26.5801 1387.5218 35.5946 1424.1774 9.2397 1430.1923 20.6931 1451.6180 2.2062 1503.9916 0.0326 1513.1244 0.0056 1516.9863 0.0094 1528.0903 2.2601 1535.0052 4.6308 1547.3759 5.9976 3036.4914 17.2623 3041.7528 36.3925 3058.8467 8.3868 3098.9262 3.5872 3106.1661 61.4809 3126.1681 4.9733 3126.4125 3.6733 3133.3337 39.4663 3133.4721 59.7415 3720.6958 4.0207 > 4.68505 GHz 4.65959 GHz 4.46877 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$