NIST 07021513103D 1 1.00000 -1246.19366 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 46 47 0 0 0 0 0 0 0 0999 V2000 5.3462 1.6228 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0113 1.3431 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6713 0.0878 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6228 -0.9268 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9477 -0.6336 -0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3094 0.6207 -0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9017 8.5307 -2.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8797 7.1478 -2.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0856 6.4407 -2.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2929 7.1421 -2.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2957 8.5248 -2.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1022 9.2509 -2.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1174 10.7626 -2.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4587 11.1906 -3.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4740 11.4891 -1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1547 5.0268 -1.9855 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3852 4.1443 -1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7819 2.8464 -1.4865 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2392 -2.2969 0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6853 -2.2120 2.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2528 -3.0272 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1532 4.5985 -0.2190 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2543 2.1028 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 -0.1013 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7152 -1.3944 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3506 0.8268 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9519 9.0560 -2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9384 6.6185 -2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2364 6.6045 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2472 9.0473 -2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1714 11.0702 -2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 12.2761 -4.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 10.7038 -4.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3945 10.9272 -3.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5478 12.5763 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9655 11.2165 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4113 11.2362 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 4.6494 -2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5959 2.7294 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1590 -2.8969 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -3.2139 2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4001 -1.7257 2.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7524 -1.6371 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0336 -4.0320 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6617 -3.1264 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -2.4861 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 13 14 1 0 13 15 1 0 9 16 1 0 16 17 1 0 17 18 1 0 18 1 1 0 4 19 1 0 19 20 1 0 19 21 1 0 17 22 2 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 7 12 2 0 12 11 1 0 11 10 2 0 10 9 1 0 9 8 2 0 7 8 1 0 2 23 1 0 3 24 1 0 5 25 1 0 6 26 1 0 7 27 1 0 8 28 1 0 10 29 1 0 11 30 1 0 13 31 1 0 14 32 1 0 14 33 1 0 14 34 1 0 15 35 1 0 15 36 1 0 15 37 1 0 16 38 1 0 18 39 1 0 19 40 1 0 20 41 1 0 20 42 1 0 20 43 1 0 21 44 1 0 21 45 1 0 21 46 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. > 2015-07-02 > 116496-66-3 > B3LYP/6-31G* > 4.4167 debye > -1246.19366156 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 3.3282 0.0729 17.8393 0.5181 23.9173 1.5840 34.3991 1.0640 38.2865 0.2067 46.4871 0.4390 74.8081 2.3351 92.9942 4.4476 105.8170 0.5405 134.4242 0.5628 156.2567 0.0317 202.7951 10.0511 210.7721 2.9039 225.9720 0.1527 234.4189 0.2136 241.2574 0.8721 247.0445 0.1662 258.5660 5.4408 266.6278 1.4000 280.0378 0.4781 306.1248 25.4477 325.0224 2.1892 331.6431 9.6534 367.5521 0.5814 419.8382 0.1943 420.7405 0.6814 422.8859 0.9208 432.0372 7.5399 443.2252 0.0163 486.5077 4.7934 521.2085 125.5223 534.0465 3.9982 553.1468 2.0009 558.8845 17.6948 589.9252 4.8646 616.2802 28.2114 645.3572 3.0373 649.8603 4.3884 680.9103 0.4519 718.4679 0.0102 719.1393 19.2463 752.3133 2.5849 757.7906 0.4021 767.4130 4.2551 828.1169 2.8819 831.4847 10.6959 835.6498 0.2948 851.1850 50.1160 853.3526 6.0078 903.7425 1.3738 904.5089 0.7200 937.8047 0.4023 937.9640 0.1125 944.4830 1.6120 944.8348 0.1002 955.1900 7.8612 966.8194 0.5941 968.3484 0.7777 972.8289 0.1408 974.4846 0.2774 1036.3452 14.5005 1038.4479 0.6436 1084.7639 45.1834 1085.9719 1.0080 1131.4915 0.8432 1132.2102 0.9751 1147.6945 10.1788 1148.4355 12.6902 1186.4116 2.4695 1186.8962 1.8057 1213.0673 16.1436 1220.3649 0.9976 1226.4688 45.9397 1245.2941 4.3860 1245.9963 0.8382 1262.1150 90.8781 1280.8619 402.2229 1325.4835 19.1693 1327.3318 106.4607 1348.7203 64.6969 1356.1534 293.7825 1361.3354 2.6840 1362.2199 3.0767 1368.0451 55.8626 1396.9260 2.8248 1400.1961 17.6601 1425.8506 2.6043 1427.0086 2.6057 1446.0161 5.8863 1448.0285 6.4192 1461.2082 92.9361 1471.5129 4.5727 1516.7953 0.0211 1517.2818 0.0361 1520.1929 2.2159 1522.4990 2.0969 1531.6407 9.5929 1533.4363 10.8876 1536.8065 0.7740 1537.7473 0.6826 1557.2868 783.7906 1561.6317 191.7328 1563.5055 10.5201 1588.2407 9.8714 1640.7763 60.1841 1653.2044 1.4871 1670.4904 15.6286 1670.9455 0.1064 3027.9114 20.7471 3029.2076 20.5456 3043.0199 25.0299 3043.3348 27.0798 3047.2460 39.7154 3047.7863 35.0787 3106.8448 0.2916 3107.5692 1.0652 3113.2220 105.7883 3113.8975 83.8711 3118.8433 24.2766 3118.9883 28.0956 3121.5525 29.8580 3121.8260 31.0357 3166.5921 21.1762 3168.1994 19.4818 3186.6885 26.0338 3187.4738 31.5459 3188.8041 20.3543 3188.9330 1.2457 3256.6134 0.6219 3261.9755 0.3607 3552.2682 6.9811 3561.9386 13.8626 > 1.08841 GHz 0.07175 GHz 0.06972 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$