NIST 08021402293D 1 1.00000 -764.02607 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 32 0 0 0 0 0 0 0 0999 V2000 -6.0009 0.1595 -1.3987 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3811 -0.7261 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1954 -1.9507 -0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9718 -1.7044 -2.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4672 -0.7194 -2.9791 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5168 0.2511 -2.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0003 -0.5454 0.7477 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9350 -2.3605 -2.4796 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1808 1.1096 -3.4752 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1656 -3.0919 -1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2530 -3.5301 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1627 -2.3472 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7578 -3.7298 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7771 -4.6652 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4700 -5.9872 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1698 -4.5232 2.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3894 0.9199 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9299 -0.6174 -3.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7599 -3.9439 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5558 -2.7620 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5786 -4.3161 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6425 -2.7077 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8297 -3.9406 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6106 -2.2017 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9760 -1.6067 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2603 -3.9550 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8979 -6.0500 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7732 -6.8275 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2807 -6.1438 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6427 -3.5786 2.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9484 -4.5967 3.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4628 -5.3407 2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 4 8 2 0 6 9 2 0 3 10 1 0 10 11 1 0 3 12 1 0 13 14 2 0 14 15 1 0 14 16 1 0 13 12 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 2 1 1 0 1 17 1 0 5 18 1 0 10 19 1 0 10 20 1 0 11 21 1 0 11 22 1 0 11 23 1 0 12 24 1 0 12 25 1 0 13 26 1 0 15 27 1 0 15 28 1 0 15 29 1 0 16 30 1 0 16 31 1 0 16 32 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. > 2014-08-02 > R57274 > B3LYP/6-31G* > 1.4993 debye > -764.026066207 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 29.6179 0.5323 54.7115 0.0108 65.0918 0.1837 90.1668 0.0779 107.0354 0.0458 121.9492 0.6521 133.4412 4.0228 151.5551 0.2128 165.8032 1.2477 193.1108 1.1928 203.6774 2.0453 219.5476 0.9177 253.1146 1.6446 272.6654 4.1878 301.3341 2.0323 312.7545 1.0536 364.2056 8.5267 385.9854 27.4460 410.4107 2.0481 419.4951 1.7320 465.3063 5.3658 498.7985 8.7789 526.2528 11.8420 537.1743 36.7971 629.2398 1.1687 650.3812 7.5469 678.2387 11.4129 689.8848 70.2961 731.2084 21.5703 745.4951 4.3838 752.7544 99.8019 762.7265 21.9375 786.3331 5.8733 800.3052 9.7081 870.9734 6.1713 902.1982 6.6785 963.7796 0.9017 974.0191 0.8669 1000.4886 3.2096 1018.0137 2.7626 1031.8483 6.4589 1039.2651 11.0171 1064.8507 5.2456 1081.4641 9.6616 1118.6553 0.7824 1135.7583 17.5757 1146.0688 1.5731 1177.5295 53.9052 1208.8832 34.8808 1238.5995 12.4366 1298.3175 11.4247 1319.4170 126.6947 1350.0503 168.6859 1363.3872 88.2356 1385.9732 9.0732 1400.6323 11.3774 1413.5241 0.0930 1431.5297 244.8209 1440.3479 0.8086 1446.6290 1.1325 1448.9809 92.8008 1451.7909 0.8857 1501.7466 0.1520 1508.9592 0.4615 1514.7428 4.4913 1520.0276 12.2031 1521.1802 18.5283 1524.8711 4.1100 1526.8188 4.6885 1539.5730 1.0249 1745.5019 10.1594 1790.5578 324.3619 1821.7529 376.2692 1852.1462 487.7127 3025.0529 21.9849 3026.0924 30.3835 3033.0693 49.8412 3050.7453 20.3768 3067.5540 18.2133 3068.5880 8.5187 3073.0301 43.0845 3104.4350 8.0022 3126.3020 21.2349 3132.9008 17.3793 3138.9043 18.3384 3151.8236 17.8057 3155.4927 13.7542 3194.2096 7.3086 3593.9908 90.2537 3595.5445 49.6417 > 1.02539 GHz 0.31926 GHz 0.27871 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$