NIST 07021519493D 1 1.00000 -632.38058 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 29 0 0 1 0 0 0 0 0999 V2000 -0.2719 1.5334 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6684 0.5547 -1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4621 -0.5147 -1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 1.2087 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 -0.2394 -0.0098 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5802 -0.6815 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 0.2270 1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 1.4227 1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0163 1.3152 1.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 1.3472 2.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8843 2.4980 3.3309 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0431 0.3025 3.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 3.7542 2.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4554 2.5760 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7526 1.0779 -2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6481 0.1263 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0864 -1.5433 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0885 -0.3766 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7721 1.6949 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6264 -1.7469 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1851 -0.5209 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0966 0.5880 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 -0.3155 2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5941 2.3798 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7573 0.4402 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 4.4520 3.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 4.1092 2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 3.7082 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 4 1 0 0 0 0 1 14 1 6 0 0 0 2 1 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 2 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 6 0 0 0 5 3 1 6 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 6 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 7 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 6 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 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. > 2015-07-02 > R335278 > B3LYP/6-31G* > 4.6940 debye > -632.380577518 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.2060 0.8575 63.0021 3.5727 78.8107 5.5753 113.7482 0.0338 142.8049 0.5267 163.9789 0.6760 190.1735 2.2632 215.5289 4.2097 261.7930 5.4242 292.7752 6.6360 317.2202 3.6251 371.7460 6.6178 437.5528 1.0091 462.4171 8.1859 535.4946 100.8141 574.5815 15.2754 580.4187 67.9470 651.8957 2.3970 700.3897 4.7582 742.1104 2.1501 750.0607 9.8723 802.4696 2.5183 849.3531 10.5552 851.3383 1.7763 891.3773 5.8354 914.5895 4.8643 943.0348 0.4846 969.9852 4.4158 983.0540 2.9270 1017.3276 2.0437 1034.8791 4.3278 1053.9152 24.9414 1092.1885 46.8876 1115.8807 12.9393 1147.3415 83.3856 1168.4362 163.9717 1173.2931 1.5446 1179.6473 15.4573 1194.7629 15.6059 1221.0545 18.4374 1241.0051 24.2388 1246.1437 67.3704 1250.8305 99.1643 1251.8478 44.7828 1272.0724 12.8308 1298.7940 4.0759 1304.9633 16.1040 1334.4964 4.7964 1344.0337 20.8980 1352.0109 20.7240 1362.9215 17.2149 1381.2468 26.0396 1410.8119 16.6437 1426.6040 37.2277 1456.0846 54.9573 1500.7693 4.8793 1510.5045 5.1344 1514.5743 2.5520 1521.9611 16.4182 1533.0128 5.2510 1544.1273 3.1446 1556.5666 4.3426 1824.3084 223.7395 2856.2200 64.4367 2927.0723 18.5589 2934.9949 158.9213 3051.0473 32.5763 3079.8061 20.1214 3087.6416 22.4454 3090.1482 41.3710 3091.2749 45.3208 3104.1683 32.7731 3110.8558 31.9493 3130.5220 23.1930 3131.9829 28.9922 3159.0179 6.6289 3165.0134 22.2572 3689.1301 22.5772 > 1.20484 GHz 0.73272 GHz 0.56330 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$