NIST 07061518533D 1 1.00000 -403.36023 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 20 0 0 0 0 0 0 0 0999 V2000 -2.6793 0.3701 2.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6428 1.0420 1.8634 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5035 1.3793 0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5754 -0.2407 3.8726 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7656 2.1304 1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8695 0.1354 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6520 2.5052 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7568 0.5115 -1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0151 1.2724 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9173 2.0540 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3260 1.4808 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4752 3.0226 1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9533 -0.3652 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4034 -0.5722 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5598 3.0077 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 3.2328 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0320 -0.3940 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 1.1386 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6512 0.6018 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6072 1.5710 -1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 6 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 8 1 0 0 0 0 9 19 1 0 0 0 0 9 20 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. > 2015-07-06 > 3173-53-3 > B3LYP/6-31G* > 3.3522 debye > -403.360231637 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 42.9514 0.0176 77.6830 1.3040 183.7139 4.0668 238.3925 0.0001 336.9178 1.7348 344.7001 4.7010 388.0987 0.1368 457.3091 0.0031 468.6332 1.8241 526.3911 0.1942 569.8488 22.2278 644.1027 27.2128 790.2747 6.3547 804.1369 0.2788 851.3302 7.1440 901.2233 4.4705 908.9703 6.0622 918.1237 26.4000 942.6818 0.3043 1031.9022 21.3013 1046.7137 6.7650 1070.6274 1.0134 1099.9288 0.0655 1105.7489 0.8455 1179.4692 4.6394 1219.0814 0.2057 1287.8383 0.8767 1299.2093 3.7749 1301.8725 2.6177 1351.7839 0.2254 1368.2526 8.1410 1386.2375 1.9651 1393.6193 0.8549 1401.5857 0.2414 1402.9746 8.2972 1420.9307 12.5210 1491.1438 4.4978 1512.1501 0.0263 1516.0428 2.0850 1517.9678 3.3568 1523.6810 10.0167 1536.7363 1.6543 2372.3846 1059.3836 3025.2362 13.7739 3026.4208 20.2524 3031.0184 7.6314 3033.5446 0.0113 3034.4784 31.4088 3052.9188 45.4118 3078.6993 52.1382 3079.4556 51.5058 3083.7622 37.6967 3090.6871 30.5257 3095.4149 66.1605 > 3.59661 GHz 0.90734 GHz 0.81163 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$