NIST 08031215023D 1 1.00000 -512.00455 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 15 15 0 0 0 0 0 0 0 0999 V2000 5.9752 -3.4449 -0.8705 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5611 -2.2566 -1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1838 -1.7152 -2.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3059 -1.6673 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3455 -2.4613 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0991 -0.2886 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1918 -1.9273 0.3395 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9297 0.2463 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 -2.6743 0.8942 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9986 -0.5696 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4786 -3.6671 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3808 -3.5401 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8407 0.3227 -1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7254 1.3107 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.2334 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 7 9 2 0 8 6 4 0 6 4 4 0 4 5 4 0 5 7 4 0 7 10 4 0 8 10 4 0 1 11 1 0 5 12 1 0 6 13 1 0 8 14 1 0 10 15 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. > 2012-08-03 > 2398-81-4 > B3LYP/6-31G* > 2.6485 debye > -512.004552963 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 65.2149 10.2516 150.6002 6.5728 185.3146 13.6763 221.6242 3.6244 366.6125 1.9551 413.9148 2.1650 447.5905 9.0705 492.7448 77.1168 538.6194 31.5508 555.4330 4.4891 586.6821 1.2437 666.9817 7.7722 687.2860 5.5414 755.1347 37.2076 766.1268 14.7543 813.9844 19.4227 866.5456 19.9422 907.2443 1.1162 969.1790 4.5350 980.0934 0.5975 1029.3563 30.7243 1109.4625 25.6170 1120.5510 3.7471 1192.5843 9.1590 1219.3007 4.2994 1278.5785 14.9152 1314.4679 244.2141 1347.4565 252.7608 1387.2490 176.3363 1481.4533 78.9009 1530.8138 34.3656 1602.0994 7.2808 1666.7660 51.2261 1860.6794 251.1564 3220.4465 4.1362 3249.0987 0.3042 3251.0939 1.7120 3273.8448 0.3705 3735.7518 28.6517 > 2.72189 GHz 0.96541 GHz 0.72443 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$