NIST 08031215053D 1 1.00000 -891.86901 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 31 0 0 0 0 0 0 0 0999 V2000 6.3258 1.8051 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7657 0.4884 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9776 2.0997 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7904 -0.5627 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2174 0.1585 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4248 -0.2263 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1489 -1.8594 -0.0343 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0181 1.0793 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5638 3.4846 -0.6986 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6672 0.2512 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3082 1.2880 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2761 0.1440 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5391 2.2368 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1507 2.1454 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5081 1.0997 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0946 1.0909 -0.5622 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5935 -0.8919 0.4654 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3594 3.7132 -0.8396 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4393 4.3563 -0.6822 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0135 2.6414 -0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6889 -1.0261 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4312 -2.5538 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0925 -2.0397 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 1.3333 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2541 -0.4936 0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3921 1.3572 -0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7850 -0.6641 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0178 3.0532 -1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5577 2.8904 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6886 1.8455 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 3 9 1 0 4 7 1 0 5 17 2 0 5 16 1 0 9 18 2 0 9 19 2 0 15 16 1 0 1 2 1 0 2 4 2 0 4 6 1 0 6 8 2 0 8 3 1 0 1 3 2 0 10 11 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 12 1 0 10 12 2 0 1 20 1 0 6 21 1 0 7 22 1 0 7 23 1 0 8 24 1 0 10 25 1 0 11 26 1 0 12 27 1 0 13 28 1 0 14 29 1 0 16 30 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 > 30481-54-0 > B3LYP/6-31G* > 4.3387 debye > -891.869013788 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 25.2760 0.9375 37.6108 1.0101 58.5096 0.7964 71.9158 1.9995 81.2121 1.3312 112.6520 1.3312 154.9238 0.4491 171.4111 4.4666 237.0778 0.6266 252.5884 0.4577 295.9297 6.0986 311.4838 6.3718 357.8290 71.8294 371.0210 118.4380 393.1306 49.8099 413.7563 8.2252 417.7331 0.2793 446.3581 8.7411 467.0452 14.8024 519.2833 12.7550 529.9762 3.4238 552.7209 5.5308 589.4755 39.9173 607.1403 23.8329 632.9767 1.4015 644.0191 82.0924 659.0162 18.1502 694.0545 7.4121 705.0371 20.1887 735.9132 31.4380 754.2943 19.4432 771.2732 38.2224 778.3555 23.7589 817.7791 1.5546 841.3094 21.9774 841.7100 8.0872 844.5797 0.0971 885.5250 7.8477 912.5046 5.6040 944.4505 11.3599 957.0097 20.3884 963.3773 0.2495 982.7437 0.9506 996.3780 0.8678 1015.5880 0.0324 1058.7525 1.1829 1072.6258 0.8785 1105.3590 14.9895 1125.4262 26.5273 1158.5734 108.1074 1190.0525 45.6502 1194.0532 0.7769 1215.2811 3.3025 1268.9729 11.7810 1281.5535 197.2219 1316.3024 57.3401 1357.4950 159.2410 1366.8243 99.6182 1370.4149 43.4126 1386.9188 517.5768 1406.2252 6.8152 1477.4438 20.8310 1487.1915 127.4917 1532.3646 8.9426 1546.7168 104.3090 1584.2556 431.5259 1594.2357 43.3110 1622.7995 42.0976 1653.0347 336.2515 1655.6435 26.6263 1664.7530 3.2205 1678.1986 344.2052 1735.6583 148.4697 3169.7755 12.7480 3189.6302 0.4803 3192.2592 13.6898 3199.2791 24.5185 3213.7335 26.9081 3237.6740 1.9317 3252.0105 1.2668 3279.8509 2.9480 3514.8959 217.5910 3622.9744 15.8582 3683.3713 84.9495 > 0.68649 GHz 0.19210 GHz 0.15223 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$