NIST 07091511573D 1 1.00000 -785.28493 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 22 0 0 0 0 0 0 0 0999 V2000 -4.5414 -1.5745 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7354 -2.2129 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0028 -0.5882 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4033 -1.8519 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2997 -3.3046 1.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6976 -0.2533 -1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7951 0.1841 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9000 -0.8820 -1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8514 0.9988 -2.0350 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.9418 -4.7199 0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 1.0547 -0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0176 -1.8368 1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3406 -2.3443 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9292 -3.1716 2.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3922 -3.2083 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 0.0796 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4333 -0.6171 -2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3703 -5.4824 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3225 -4.8958 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8555 -4.8616 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 1.7437 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 12 1 0 0 0 0 2 5 1 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 2 2 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 6 3 1 0 0 0 0 7 16 1 0 0 0 0 8 4 1 0 0 0 0 8 17 1 0 0 0 0 9 6 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 9 1 0 0 0 0 11 7 2 0 0 0 0 11 21 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. > 2015-07-09 > 17514-96-4 > B3LYP/6-31G* > 0.9432 debye > -785.284931171 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 44.0835 0.0466 90.4235 0.2228 201.5319 1.0928 208.1670 0.5011 215.4090 0.1688 292.8275 0.9071 353.8221 0.8030 392.2146 1.8151 427.3744 0.8796 469.1104 1.1698 501.1046 4.4940 543.8981 0.3731 618.8905 0.1449 651.0698 0.9769 692.7753 3.0709 708.6229 38.3463 765.9925 4.0220 769.2433 9.7240 798.9545 1.9358 825.0839 17.4047 833.1938 17.5069 889.8192 1.9870 911.6606 10.0092 927.0208 0.4057 951.4206 0.0183 993.9327 0.3860 1066.9806 16.6383 1086.2507 6.4281 1098.3814 6.7958 1119.1283 7.1961 1180.4485 4.1911 1192.8091 3.1136 1258.0861 5.8792 1285.6874 1.0027 1301.5351 2.5064 1360.5903 0.4536 1375.3352 9.8411 1378.5219 1.4429 1437.2320 1.4217 1473.1766 9.7395 1487.1845 15.6269 1518.2871 1.6467 1526.7720 7.3087 1538.5251 2.8352 1570.3407 1.1867 1610.4828 1.9824 1659.9071 1.7933 3042.2355 34.3619 3048.2299 36.5178 3077.3416 10.1275 3117.0937 50.8197 3122.2368 33.2214 3176.3761 15.5168 3179.4169 9.8385 3203.6038 14.6021 3220.7654 6.0956 3264.7367 1.8734 > 2.58971 GHz 0.57072 GHz 0.48908 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$