NIST 06271504183D 1 1.00000 -1286.82140 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 58 59 0 0 0 0 0 0 0 0999 V2000 2.1409 1.4819 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4394 0.0911 1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2119 -0.8701 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2462 1.1970 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4927 -0.2172 0.1917 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7035 -0.5641 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4739 0.7399 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6645 1.7395 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7164 1.8997 2.3215 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9882 3.1572 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3407 3.4522 -0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1978 4.2584 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2895 4.4258 0.0416 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9147 4.9611 1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0033 5.8578 2.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6179 5.8312 1.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9965 3.9184 3.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2944 3.1138 3.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9373 2.9740 3.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5111 6.6734 3.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5761 6.7452 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 3.0477 2.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2013 3.6547 3.5866 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 3.5442 2.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0675 2.6615 2.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 5.0475 2.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5341 2.9465 3.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4568 2.2610 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3729 0.1467 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 -0.2473 2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 -1.8853 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7102 -0.9302 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7621 1.4198 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2168 -1.4197 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 -0.8150 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5376 0.8286 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3222 3.8491 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8730 3.2874 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6480 5.6293 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7438 5.1754 1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9893 4.5296 4.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3583 2.5093 3.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1644 3.7721 3.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3121 2.4308 2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1126 3.3524 3.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3944 6.0531 4.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3967 7.3020 3.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 7.3239 3.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6839 7.3812 0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5554 6.1765 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4576 7.3937 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1886 1.6041 2.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 5.3756 2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3204 5.4393 3.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3113 5.5070 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9215 2.5436 4.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7757 4.0107 3.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0890 2.4417 2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 4 1 0 0 0 0 1 28 1 1 0 0 0 2 1 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 2 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 8 1 0 0 0 0 4 33 1 6 0 0 0 5 4 1 0 0 0 0 5 3 1 6 0 0 0 6 5 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 6 1 0 0 0 0 7 36 1 0 0 0 0 8 7 2 0 0 0 0 8 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 12 1 6 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 1 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 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. > 2015-06-27 > R516531 > B3LYP/6-31G* > 8.8390 debye > -1286.82140143 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.2616 0.2179 23.1118 0.1801 38.7897 0.4589 45.0986 0.4284 51.0004 0.4842 57.2376 0.2684 70.7413 3.5536 75.4753 0.5045 88.8480 0.0934 106.4363 1.3893 110.2855 1.0688 120.2635 1.1665 129.1085 0.5626 133.1352 0.4473 134.9851 0.6244 140.8800 2.2980 153.4248 0.2740 179.3514 0.5781 203.7656 2.0593 215.1212 2.1480 219.1318 0.8706 227.0816 0.3791 236.6321 5.3252 241.6703 1.3275 247.9447 1.5000 251.1383 1.9818 262.2153 1.3765 282.7209 11.9041 311.5130 13.7450 323.9414 1.2542 327.9525 1.2735 344.3319 2.3139 355.3256 3.3788 407.7355 18.0578 408.9317 9.9076 422.3225 8.6398 422.5714 2.1064 428.7298 5.6785 447.1810 5.4823 465.6637 1.1078 494.0470 0.8075 509.7848 21.5566 536.9403 52.4080 566.6095 4.5291 573.7169 1.8457 583.2969 34.2224 613.5410 17.9024 639.0632 21.5613 655.4304 95.9343 662.3614 11.7529 699.8382 3.3091 719.5782 7.6183 730.9051 23.8269 745.7622 20.3024 750.7841 20.5018 782.3307 10.2275 809.3995 0.5308 858.2150 21.9274 877.1426 4.8223 892.3693 1.8298 898.8646 1.5590 910.6221 3.6197 915.4060 11.7931 930.3012 8.5206 941.1605 5.3125 941.4963 0.5392 945.6382 2.1387 968.2190 9.9690 978.5473 5.0236 980.1192 0.2504 1012.0827 2.3793 1018.1383 6.4871 1031.6920 7.5211 1037.3587 85.9551 1046.5626 14.9852 1049.2884 110.4738 1066.0464 21.7710 1077.2928 0.9227 1081.1681 13.6121 1084.4017 3.5981 1106.9527 36.9780 1110.1388 31.1937 1116.2037 6.5598 1119.2216 76.4324 1139.6546 12.7118 1169.5510 142.9997 1172.8038 86.8689 1182.8549 76.3239 1183.9087 60.3663 1188.2387 16.5464 1210.8961 5.1232 1213.0579 34.8607 1242.0766 11.7979 1250.6913 60.1529 1259.2256 110.3437 1274.8361 17.8172 1278.4471 21.8797 1299.7870 376.1825 1301.5512 243.5111 1309.1629 174.9110 1320.3461 25.4951 1331.6635 3.9103 1344.2509 14.6551 1353.0943 17.4789 1357.8366 53.0782 1369.8731 14.2797 1379.9547 13.7098 1394.2801 14.7473 1397.8658 4.8524 1405.2330 9.9346 1411.7693 12.5989 1420.4650 16.1153 1424.4466 6.0731 1440.8323 6.0214 1441.5780 19.0575 1445.7241 2.7396 1448.1893 4.3301 1451.7708 6.0761 1454.6808 7.7163 1502.2482 3.6107 1503.8382 0.9057 1507.6155 0.4118 1511.6990 10.6935 1512.0210 16.5997 1519.4149 3.3595 1521.1956 0.6639 1524.7744 3.7345 1525.9919 2.4484 1530.3238 2.5267 1536.4177 7.0419 1538.2627 7.2662 1545.7503 5.6392 1551.1827 2.0874 1725.4532 8.7092 1725.7969 15.2614 1754.6052 452.5163 1777.6996 261.8407 2774.3465 84.2157 2901.3604 49.7634 2911.8928 186.6769 3024.0567 36.9730 3041.5761 20.1273 3042.1608 23.1193 3047.0875 27.8734 3057.1748 46.4202 3058.1136 25.9659 3058.8627 13.9831 3066.6133 17.2178 3080.3298 22.4387 3085.1238 12.6570 3092.9607 42.6497 3103.4231 9.7714 3106.1044 36.7957 3116.0444 34.0880 3116.7547 10.5240 3122.4441 5.2880 3132.0271 28.6521 3134.2770 15.8624 3135.1449 26.2444 3148.4493 14.8863 3148.7176 21.1325 3161.1524 16.1208 3164.4761 22.6261 3185.7742 12.7129 3195.1044 29.9969 3248.1587 3.2859 3590.6161 112.3972 3637.1893 416.2128 > 0.25132 GHz 0.14354 GHz 0.10561 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$