NIST 08031215043D 1 1.00000 -365.26030 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 19 0 0 0 0 0 0 0 0999 V2000 -4.2304 1.1018 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8862 0.8325 -0.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9800 -0.0643 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7193 2.1025 0.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5845 -0.3928 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8716 1.7891 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9196 -1.1684 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2436 2.5578 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8493 -0.3425 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3528 0.2736 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2755 -0.1771 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7627 -0.9369 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3693 2.4828 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0944 1.2558 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0562 -1.8031 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9368 -1.8146 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4955 3.2666 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7425 1.8865 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0078 3.1226 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 2 6 1 0 6 8 1 0 2 1 1 0 1 3 1 0 3 7 1 0 7 5 1 0 2 5 1 0 3 9 1 0 3 10 1 0 5 11 1 0 5 12 1 0 6 13 1 0 6 14 1 0 7 15 1 0 7 16 1 0 8 17 1 0 8 18 1 0 8 19 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 > 2687-91-4 > B3LYP/6-31G* > 3.7144 debye > -365.260303206 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 46.8904 0.8621 112.2525 2.2205 151.2896 1.6572 187.7711 0.8460 222.2748 1.3011 327.8983 6.3909 375.3969 4.2311 494.5423 4.7729 568.0445 6.4286 612.4843 1.1260 658.9980 8.7979 741.6764 1.4069 799.3883 6.9462 863.6725 8.7139 916.5237 1.8882 937.0259 3.0340 948.2380 3.0543 1024.2578 3.4127 1046.2504 2.8951 1098.4620 5.7365 1109.6154 4.2331 1153.0950 14.3917 1199.7858 4.5330 1232.0190 6.3291 1254.1494 17.2011 1275.9400 11.4461 1305.9416 85.2256 1325.4238 40.3103 1359.6082 9.7297 1370.9052 37.5619 1411.6770 8.1362 1438.3600 7.8796 1467.4972 94.8146 1500.9956 2.9979 1509.0445 8.1973 1524.6250 7.2796 1528.2239 5.2325 1532.5472 2.8146 1563.7569 8.5184 1806.5419 345.3744 3006.3275 52.7176 3039.6805 41.7206 3053.1208 24.2672 3059.5233 26.2030 3062.7269 7.5320 3078.7162 48.7821 3112.2338 12.2962 3123.5177 23.5660 3127.0300 27.6311 3134.2805 21.9052 3136.7899 22.2734 > 3.09655 GHz 1.76778 GHz 1.25256 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$