NIST 07081517503D 1 1.00000 -676.35471 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 38 37 0 0 0 0 0 0 0 0999 V2000 0.0155 0.5875 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2919 1.2392 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0130 0.3881 -1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3669 -1.1268 -1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2607 -1.4813 -2.1503 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.9823 -2.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2010 -1.5163 -3.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3578 -1.6634 -4.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9800 -1.1853 -6.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 2.5572 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2379 1.6072 1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 -2.0350 -1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 -1.4881 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1051 -0.2083 -1.6374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2412 -2.1589 -4.8831 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 -0.2995 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5132 1.2960 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 0.2930 -0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9558 0.9020 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 0.4530 -2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8583 -2.0061 -2.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5850 -2.5198 -3.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0680 -0.8750 -3.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 -1.6468 -6.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3264 -1.4219 -7.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1437 -0.1008 -6.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4236 3.2512 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 3.0583 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1619 2.3753 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 2.3270 1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5213 0.7407 1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1595 2.0688 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4233 -1.9093 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4429 -3.0878 -1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 -1.8135 -2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 -2.5370 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 -0.8674 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -1.3689 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 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. > 2015-07-08 > 116346-20-4 > B3LYP/6-31G* > 2.1605 debye > -676.354710372 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 22.5762 0.6085 42.1383 1.9585 48.6023 0.3338 79.4060 4.1010 85.5377 5.7418 119.5985 5.0812 142.0548 1.2667 160.6263 0.2179 201.1824 5.4347 215.5559 0.7643 238.6855 0.2814 258.7704 2.3700 264.3761 0.4539 274.4220 0.0210 278.6343 4.8864 310.2514 0.2948 320.2764 1.2218 323.8674 1.5900 342.4567 1.4899 366.4344 1.0650 377.2700 1.1843 385.4986 1.5639 420.4441 0.3324 425.1632 3.0923 433.6485 0.9096 480.7089 3.0550 494.1116 2.4803 548.0812 15.2412 569.1164 30.3747 590.2131 11.4531 683.4040 41.1201 710.6636 3.6090 740.1228 0.4523 799.8561 1.2778 835.4610 2.3392 878.9418 1.6348 889.6248 0.1066 921.6699 2.1856 935.1387 8.1013 944.0207 1.1148 950.2978 1.2986 954.7650 1.5366 967.3022 3.7797 975.7211 0.0683 997.4551 8.3036 1026.2686 16.4331 1037.6963 2.4663 1053.6787 7.5333 1066.4988 0.1237 1077.8484 1.0340 1165.9421 1.5110 1184.5016 63.8558 1201.1601 19.3044 1218.2688 21.1042 1245.5512 8.0493 1261.9338 22.0235 1264.0532 68.0934 1281.5006 54.7573 1289.3613 78.0614 1350.9595 23.4329 1375.4289 6.3498 1401.7497 7.2616 1413.9827 43.3031 1423.9377 9.1650 1426.6383 4.7018 1431.5337 9.3595 1448.4234 18.3614 1460.5849 3.6500 1479.9535 20.5306 1492.0120 9.5554 1501.6726 9.6425 1507.7768 2.3611 1513.0627 1.4373 1513.8919 6.8780 1520.7035 3.2060 1522.9596 1.7952 1525.4129 0.2524 1534.0932 8.9665 1538.2191 2.4330 1543.4522 9.5071 1553.3880 26.3617 1554.8601 0.3711 1593.1746 301.4433 1774.0230 133.5324 1794.3832 207.2963 3026.8959 17.6172 3035.3631 36.0299 3040.9484 25.9064 3041.2526 0.5842 3049.0432 1.3720 3049.5528 39.2503 3050.6960 8.2349 3063.2570 17.5479 3098.7902 8.3113 3100.9644 6.9014 3103.2957 6.4968 3106.1294 5.6183 3106.4423 54.4496 3107.9853 27.8242 3110.7081 68.6456 3114.4271 56.6080 3124.1228 42.2085 3142.6587 5.8164 3143.7039 23.3555 3169.0977 9.2361 3170.5580 4.1278 3171.8917 22.8377 3522.5856 137.5808 > 0.99819 GHz 0.28771 GHz 0.28638 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$