NIST 08031215063D 1 1.00000 -961.67720 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 7.2472 3.0003 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3365 1.8402 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6599 3.8972 -1.8283 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3931 2.5963 -1.5931 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5958 3.6692 0.1191 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5980 -1.8063 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0293 -0.4408 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7208 -2.5395 -0.8706 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8120 -2.5140 1.1026 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8261 -1.7324 0.8161 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8907 0.6020 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9580 2.0386 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6486 -0.2589 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0920 0.9881 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7197 1.1936 -0.2665 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9631 0.4534 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5510 3.0107 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 -1.0828 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3592 1.9697 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.3669 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 5 1 0 6 7 1 0 6 8 1 0 6 9 1 0 6 10 1 0 14 15 1 0 2 11 1 0 11 7 2 0 7 13 1 0 13 14 2 0 14 12 1 0 2 12 2 0 11 16 1 0 12 17 1 0 13 18 1 0 15 19 1 0 15 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 > 328-74-5 > B3LYP/6-31G* > 4.2114 debye > -961.677196379 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 20.4792 0.3355 25.1667 0.0868 95.6061 0.2140 117.6883 1.0562 147.3296 0.4521 196.5225 0.3413 224.5548 4.0534 280.6906 1.0875 297.0305 2.9919 312.7285 4.8274 318.2913 12.7136 348.2288 1.8953 373.8633 0.9658 393.7879 2.5567 471.0087 1.9216 498.3654 0.0894 517.8243 72.7833 534.3524 61.4104 555.3303 228.5243 575.1215 14.0265 611.8347 1.2503 643.6167 22.9885 676.6305 0.8001 681.8378 36.8044 715.7197 8.7575 724.8155 6.7189 859.3623 21.9442 877.3137 60.6178 884.6085 1.2349 896.3281 0.2434 967.1508 50.3872 1012.1309 8.4087 1098.6418 16.5934 1120.5474 2.7128 1154.8076 8.2514 1187.8681 47.3534 1190.7381 459.4741 1213.3456 136.7736 1220.3069 292.0248 1284.1454 16.9648 1296.3180 575.5154 1327.8184 16.9047 1386.5855 4.2363 1418.6246 231.3841 1512.7391 64.6770 1531.5443 6.2461 1665.2807 3.0632 1672.8807 25.0655 1697.2729 138.3529 3210.0295 2.2787 3210.6245 5.7249 3248.7511 0.4950 3566.1687 28.3628 3666.5011 15.2295 > 0.84007 GHz 0.38027 GHz 0.28859 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$