NIST 08031418073D 1 1.00000 -1426.16594 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 26 0 0 0 0 0 0 0 0999 V2000 -1.9358 -0.6925 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 -1.5149 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2998 -1.8457 -1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7476 -1.3638 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4541 -0.5421 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 -0.2183 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9168 0.2505 1.1288 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.1080 -0.4512 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4378 -1.1948 -0.9038 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0404 -1.2915 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5318 -0.4989 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7395 -0.2434 0.1205 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4281 -1.9505 -1.6978 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2642 -0.2781 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 -1.6292 -0.4863 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4301 -2.4565 -1.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4158 -1.8938 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0980 -2.4802 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 -0.1760 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 0.4183 1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9532 -1.6819 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2298 0.3631 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 -2.5289 -1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -3.4591 -1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1256 -2.0115 -2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 8 12 2 0 10 13 2 0 11 14 2 0 14 1 1 0 4 15 1 0 15 16 1 0 11 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 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 2 17 1 0 3 18 1 0 5 19 1 0 6 20 1 0 9 21 1 0 14 22 1 0 16 23 1 0 16 24 1 0 16 25 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. > 2014-08-03 > 5462-97-5 > B3LYP/6-31G* > 5.9841 debye > -1426.16593845 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 30.9897 0.0003 41.0140 0.8058 77.0398 0.4176 91.1692 0.9926 116.6305 2.9491 145.0566 4.9100 168.3501 0.0009 203.7230 0.2778 235.7097 0.1818 251.0772 0.2923 270.5472 6.0029 283.4609 8.1400 357.3255 0.1187 402.8077 1.0917 425.3482 15.9806 435.6092 0.5948 463.4209 5.5078 529.4348 41.3193 536.8591 1.0030 545.6593 9.6747 545.9984 15.4307 555.5941 32.8245 650.1707 12.5092 657.7201 81.4630 678.8006 44.5834 729.6301 1.5161 757.1308 0.6067 760.8361 29.9470 802.2928 10.5027 830.8136 1.8113 852.4900 40.4723 860.2370 8.4365 935.6889 13.7926 970.3269 2.1534 998.5475 1.9141 1001.2623 9.0717 1029.9866 0.9414 1070.3018 74.2647 1076.7446 72.1018 1155.7123 18.7452 1183.3066 0.7570 1194.3320 1089.2183 1218.2327 3.6731 1225.5488 9.1270 1259.0238 8.8709 1294.7732 84.0424 1317.8287 361.7664 1358.9455 31.3198 1366.9608 53.3820 1441.2420 393.6991 1461.6277 308.2201 1482.5972 20.8229 1500.7165 16.2264 1522.1001 6.6196 1531.3480 74.9966 1561.8939 119.5157 1601.5639 73.0783 1627.1767 452.6249 1673.1592 113.2218 1781.2537 211.9367 3037.9533 67.0775 3102.2704 34.7042 3138.5996 6.2412 3167.9611 26.4149 3186.6063 9.8270 3221.7811 9.6653 3229.0759 10.7852 3259.3521 26.9806 3597.7627 75.6492 > 1.62076 GHz 0.15612 GHz 0.14254 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$