NIST 07021513073D 1 1.00000 -911.72961 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 30 0 0 0 0 0 0 0 0999 V2000 6.2916 2.0086 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0822 2.4028 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3192 1.4596 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7544 0.1513 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9763 -0.2925 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7435 0.6895 -0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4092 -1.5971 0.1239 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6349 -2.7339 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 -2.8187 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5493 -3.9652 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0856 -5.0781 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3993 -5.0259 1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1916 -3.8777 0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5940 -3.8838 1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9118 -4.9756 2.1848 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4300 -3.0239 1.2112 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0336 0.3860 -1.3279 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6222 -0.6482 -0.9833 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4866 1.1787 -2.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9210 2.7016 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7428 3.4280 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.7535 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1665 -0.5512 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 -1.7353 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8874 -1.9836 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 -3.9957 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 -5.9744 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8432 -5.8827 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8562 -4.8714 2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 2 2 0 0 0 0 3 22 1 0 0 0 0 4 3 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 4 2 0 0 0 0 6 17 1 0 0 0 0 6 5 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 25 1 0 0 0 0 10 9 2 0 0 0 0 10 26 1 0 0 0 0 11 10 1 0 0 0 0 11 27 1 0 0 0 0 12 11 2 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 12 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 29 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 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 > 5933-35-7 > B3LYP/6-31G* > 5.2286 debye > -911.729606360 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 35.8542 1.9526 38.3503 0.9558 66.8152 0.1047 78.2655 0.8348 82.6347 0.4071 130.7143 0.3598 157.4820 0.1434 186.5048 0.6410 219.9198 8.4818 258.6828 0.8480 275.9998 0.9248 326.6511 0.6968 340.0065 1.1723 400.9660 4.3118 417.1969 0.7063 431.8038 9.6794 442.8986 1.9335 519.5420 20.3911 529.6970 1.8868 536.5908 11.1998 551.7157 3.5204 594.5325 0.7412 607.5513 73.0433 635.8485 53.4033 657.1249 29.0504 668.2672 51.9623 689.5861 16.6567 711.4744 33.5460 724.1828 19.0303 752.2711 47.7298 762.5606 75.3974 784.4488 21.5048 793.4551 3.0937 803.4036 6.2503 841.1091 1.2271 862.3507 26.8460 874.8962 2.0567 899.7577 0.5030 913.9332 2.1359 968.2025 2.7401 973.8988 1.3645 988.8072 1.5842 999.3542 0.3720 1073.3404 13.2762 1082.8682 7.8768 1090.4517 81.7145 1106.0889 19.7381 1172.0797 91.3836 1181.3450 64.3778 1196.4646 28.5263 1202.1037 63.8423 1213.8847 365.3020 1258.5389 8.0917 1265.8006 9.0687 1331.4479 426.9696 1341.2095 33.4674 1350.8683 27.3533 1367.8819 5.7922 1394.7317 199.2538 1405.6245 98.7207 1476.6148 23.8314 1496.6419 80.8495 1501.7645 29.8102 1530.7397 8.5822 1564.7819 589.5987 1611.2119 67.3978 1626.5371 230.0979 1638.1825 206.4488 1661.1581 47.3889 1673.9009 107.9642 1791.5085 239.5767 3193.0468 6.4495 3196.9797 8.1119 3213.5838 17.3775 3219.4543 14.2142 3228.7080 4.9187 3236.3232 2.4837 3240.5850 4.5731 3252.7035 2.0328 3467.8724 161.3907 3699.0872 89.8892 > 0.61831 GHz 0.26227 GHz 0.20288 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$