NIST 08011419433D 1 1.00000 -448.46773 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 31 0 0 0 0 0 0 0 0999 V2000 3.9994 0.4591 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 -0.2845 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8038 -1.8100 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4612 -2.5443 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6666 -3.9907 -0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8540 1.9859 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 2.7320 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0387 4.2560 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6525 -4.7663 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 -6.2572 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 -4.3074 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5928 0.1400 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5773 0.1590 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 0.0374 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0799 0.0178 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3876 -2.1434 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3706 -2.1238 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8640 -2.2243 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 -2.2450 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2603 2.3050 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2756 2.2860 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7878 2.4145 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7725 2.4336 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0127 4.7588 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4793 4.6078 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4956 4.5887 0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9603 -6.4673 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 -6.7349 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4171 -6.7143 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0202 -3.6769 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4918 -5.1511 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 -3.6975 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 1 6 1 0 6 7 1 0 7 8 1 0 5 9 2 0 9 10 1 0 9 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 6 20 1 0 6 21 1 0 7 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 10 27 1 0 10 28 1 0 10 29 1 0 11 30 1 0 11 31 1 0 11 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. > 2014-08-01 > R64934 > B3LYP/6-31G* > 1.7969 debye > -448.467731049 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 25.5113 0.5116 39.0269 0.4797 50.3336 0.3649 70.6029 0.4424 75.6407 0.0006 98.8711 0.0578 134.4483 0.3082 142.6581 0.0632 157.2557 0.1367 194.4753 0.9634 208.7986 0.2825 252.4480 0.2029 255.9227 0.0015 281.2264 4.1571 354.1011 1.1627 389.0967 1.2554 457.7115 0.8688 491.0016 5.8319 507.3849 0.7078 577.2354 3.9901 739.4961 4.5101 745.8744 0.0185 775.7158 0.3799 804.7287 0.0464 839.5593 0.5430 906.6690 1.1124 925.9685 0.0413 956.1462 0.0005 965.1683 5.5578 993.8611 2.9903 1013.3184 3.1299 1028.6703 0.3761 1048.4889 1.2366 1060.9297 2.2289 1072.0148 0.0418 1082.4752 4.6451 1114.0228 2.3931 1133.1637 0.2476 1151.0501 0.7985 1165.2526 1.1037 1233.3639 0.2366 1252.0778 14.9484 1271.1881 27.4011 1282.2819 0.1448 1314.1543 1.7369 1327.8282 0.0266 1336.3442 0.0011 1349.1202 0.2289 1353.4777 0.1822 1369.9061 13.9312 1408.5777 12.3748 1420.1309 17.0280 1425.6066 0.8843 1427.4744 1.8935 1432.7671 17.1669 1443.2091 1.0095 1493.5800 5.1031 1501.8916 14.3643 1511.1682 4.9256 1513.2655 3.3390 1514.5428 9.5984 1515.1087 1.0897 1515.9858 0.0826 1520.3445 0.0789 1529.0017 1.2485 1531.5570 5.7035 1538.4519 0.0492 1544.8379 3.9149 1744.6467 122.5858 2972.7829 29.7916 3002.8843 30.0338 3007.9075 4.9032 3011.4292 5.6705 3018.3567 17.9227 3027.4128 73.4697 3029.4872 2.7159 3034.0327 21.4986 3035.0088 0.6754 3040.4344 52.0220 3041.3274 46.0752 3042.3293 7.7519 3052.6144 0.2923 3068.6308 47.3834 3082.5197 14.9001 3083.4239 108.8135 3094.1424 10.8108 3105.6111 69.9118 3110.4269 45.8075 3136.5390 24.6028 3159.5371 13.1271 > 4.98294 GHz 0.23227 GHz 0.22469 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$