NIST 07061520533D 1 1.00000 -478.32467 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 20 0 0 0 0 0 0 0 0999 V2000 7.3566 4.1097 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0975 3.0717 -1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1919 1.9581 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5607 4.9215 0.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6788 0.9870 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8599 1.8802 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8573 -0.0291 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 0.8625 -0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5174 -0.0989 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7950 -1.1352 0.4985 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4296 -1.2511 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6531 3.5547 -2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0659 2.6681 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7131 1.0295 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4595 2.6231 -2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2280 -0.7840 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9886 0.8328 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 -2.1310 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8523 -0.3697 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3157 -1.3968 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 3 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 6 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 8 2 0 0 0 0 10 11 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 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. > 2015-07-06 > 104-47-2 > B3LYP/6-31G* > 4.8403 debye > -478.324665003 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 10.3537 3.0113 63.1351 2.2453 102.3975 5.2844 175.8373 1.8395 221.1623 3.1601 249.5590 0.1915 328.6277 1.1576 350.5397 4.3070 371.4434 0.9322 395.3537 3.4600 426.1785 0.0856 491.2724 1.6299 526.0395 7.1577 595.1572 10.8840 652.8038 0.3774 715.6685 2.3982 770.8994 7.3340 824.2730 12.2934 838.3058 21.8390 858.6469 19.1649 930.8075 1.3268 938.3129 0.6420 950.2691 0.3563 965.5612 0.2295 1032.5215 0.2381 1077.4995 53.8319 1146.0668 8.2710 1184.0730 0.7760 1212.5302 22.5028 1218.2386 9.5196 1224.2552 0.9426 1229.8934 0.3580 1302.6794 265.2304 1345.4882 3.8285 1353.1144 17.5083 1377.9172 31.1480 1471.5147 1.0858 1492.2191 13.6502 1499.1711 12.5937 1520.6580 5.8345 1534.2507 41.4191 1567.9142 103.2069 1636.9558 15.6634 1675.9011 61.1087 2366.6042 9.2080 3027.5234 52.9510 3052.2691 9.3439 3087.4980 41.8332 3094.2484 2.9260 3161.3403 24.9075 3183.8363 13.2276 3187.1206 10.1221 3218.9932 5.3217 3229.1390 9.6875 > 3.30652 GHz 0.52024 GHz 0.49296 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$