NIST 07311510523D 1 1.00000 -934.00848 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 33 0 0 1 0 0 0 0 0999 V2000 1.4727 0.6256 3.6428 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3646 0.1672 2.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3526 -1.0238 2.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 1.1761 1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 1.9870 3.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 0.7197 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0919 1.2172 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 0.4579 -1.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6246 0.6042 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2251 0.5597 1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 0.6780 -0.8019 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3424 0.8767 1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3331 0.2270 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7932 -0.5966 0.9942 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 1.1786 2.2945 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7334 0.7743 1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7190 0.1268 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2199 -1.5713 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 0.4006 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5887 2.1758 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 1.9957 5.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9493 2.6721 3.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 2.2759 3.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 2.2562 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 1.1564 2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 0.0169 -1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2723 0.9841 2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2527 -0.1660 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7748 -2.4866 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 -1.2681 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1621 -1.7218 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5094 0.3208 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 1 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 8 2 0 0 0 0 7 10 1 0 0 0 0 7 4 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 6 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 16 27 1 0 0 0 0 17 13 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 17 2 0 0 0 0 19 32 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. > 2015-07-31 > 17669-30-6 > B3LYP/6-31G* > 4.2330 debye > -934.008477430 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.2109 0.2174 35.8330 0.4951 39.4521 0.8797 76.4627 1.4900 91.5414 12.2709 113.7673 1.7720 121.5515 0.1994 136.5001 7.9590 145.6456 1.4922 178.8755 3.9949 210.0828 1.5194 211.5703 4.4503 227.6408 1.6650 235.4078 4.8464 235.5974 8.5414 308.2133 2.4692 317.7583 1.0531 381.8102 2.8023 412.9569 0.0651 428.2201 15.7850 459.2222 2.6379 473.5908 5.3051 498.9240 11.6936 563.5806 17.2013 621.8226 24.5086 632.6786 0.1830 635.4004 17.6950 661.8104 3.5407 695.1241 14.0346 705.8316 23.3380 740.8079 2.5672 773.6631 14.2952 796.0227 26.0961 841.0694 3.2370 859.8192 0.2897 911.2125 62.9960 923.7225 17.0603 940.1506 9.9814 956.8823 130.0623 976.5964 0.2578 995.7635 85.1079 1004.2095 1.6983 1018.0490 0.2993 1044.2200 17.4266 1047.0195 10.8130 1071.9274 7.6346 1077.6061 26.2846 1095.7792 28.2752 1121.2628 1.5518 1170.7375 137.6183 1180.3148 0.7922 1184.9566 8.7977 1196.1450 0.0535 1206.2828 12.5734 1221.5935 1.8097 1241.7728 23.8249 1255.7722 115.9978 1307.7565 45.4065 1335.7572 260.3222 1343.2898 7.0615 1351.6756 12.1881 1363.9968 35.9693 1379.0085 26.7902 1388.2581 101.5784 1494.2679 10.5832 1502.3157 7.5283 1506.9602 3.4633 1520.3317 37.2777 1524.8193 6.9317 1536.6777 11.0357 1539.1092 10.3839 1549.7353 3.4246 1631.0778 2.4539 1661.1851 1.6645 1672.5018 5.6944 1799.2541 217.5282 1829.6223 322.0231 3055.2984 34.5944 3084.4683 14.7576 3096.0190 31.5814 3122.2039 8.5125 3146.0836 15.7510 3180.2539 7.3056 3183.3821 19.1156 3188.6268 1.6880 3196.6943 5.1971 3198.7397 4.8588 3205.6660 30.0235 3215.2338 17.3106 3228.2099 3.9153 > 0.68588 GHz 0.26961 GHz 0.22043 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$