NIST 08031215113D 1 1.00000 -523.44182 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 6.4369 4.1029 -1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0328 2.7470 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2157 2.5240 -1.5139 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1573 1.6786 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7693 4.0756 -3.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7395 0.4274 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 1.8670 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9918 -0.6095 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 0.8370 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6446 -0.3848 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 -1.3836 0.8994 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7185 4.4366 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2685 4.8134 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3955 5.0706 -3.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4907 3.7696 -3.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 3.3773 -3.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7918 0.2947 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3187 2.8211 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4271 -1.5801 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 0.9663 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 4 1 0 10 11 1 0 4 6 1 0 6 8 2 0 8 10 1 0 10 9 2 0 9 7 1 0 4 7 2 0 1 12 1 0 1 13 1 0 5 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 7 18 1 0 8 19 1 0 9 20 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. > 2012-08-03 > 456-03-1 > B3LYP/6-31G* > 2.3514 debye > -523.441818804 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 41.8527 0.9710 72.2269 0.1178 106.2873 2.5535 185.9023 2.3838 221.7121 0.6279 231.2888 3.0945 314.0270 0.6077 350.8788 0.7790 402.4619 3.6012 426.8301 0.0805 477.4190 0.8820 514.8191 5.2732 564.0303 30.9388 645.3813 0.8762 664.3803 3.3399 691.1729 2.0686 759.8448 15.2852 815.5037 4.3784 832.9701 3.1397 846.3102 8.2887 861.8641 39.1462 948.3207 45.9267 955.6433 0.0100 992.1449 0.5582 1024.9216 31.8709 1033.8313 0.1252 1086.0246 6.5855 1119.5157 10.7432 1133.7349 9.3228 1188.8207 48.2758 1257.2878 83.4105 1288.6826 95.6341 1316.7807 93.2472 1327.1756 14.7650 1351.2034 19.5959 1362.9981 14.0135 1434.2055 2.8484 1453.8425 16.9284 1515.1673 10.2385 1527.6856 5.4340 1538.6916 13.0812 1556.9780 25.6064 1639.5321 16.8279 1661.0388 146.2363 1768.9326 154.2062 3056.9501 22.2311 3066.6963 16.8435 3113.5620 0.7561 3128.7944 33.9018 3135.7153 33.9802 3214.3127 7.7431 3220.1803 0.8568 3229.5902 5.4756 3233.6348 3.9302 > 2.58705 GHz 0.60889 GHz 0.51571 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$