NIST 08061409233D 1 1.00000 -880.58950 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 30 0 0 0 0 0 0 0 1 V2000 6.4569 1.9697 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 0.7430 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0707 2.0171 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3033 -0.4035 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2483 0.8991 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 3.2170 0.0632 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9182 -0.3096 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7445 0.9123 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2032 -1.4204 -0.8238 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4787 3.3284 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 2.9778 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0417 3.8019 -1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5702 1.8167 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 2.0058 -0.7814 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1606 -0.0037 0.3474 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 3.4722 -1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 1.4826 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7583 2.3097 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6946 4.8392 -2.4377 I 0 0 0 0 0 0 0 0 0 0 0 0 7.0252 2.8786 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1534 0.6815 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7539 -1.3675 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6387 4.2728 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0486 2.5515 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9162 3.4283 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3459 4.7096 -2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2962 1.1512 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 2.7119 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 0.5816 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 5 8 1 0 7 9 1 0 8 14 1 0 8 15 2 0 10 11 1 0 14 18 1 0 16 19 1 0 1 2 1 0 2 4 2 0 4 7 1 0 7 5 2 0 5 3 1 0 1 3 2 0 11 12 1 0 12 16 2 0 16 18 1 0 18 17 2 0 17 13 1 0 11 13 2 0 1 20 1 0 2 21 1 0 4 22 1 0 10 23 1 0 10 24 1 0 10 25 1 0 12 26 1 0 13 27 1 0 14 28 1 0 17 29 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. > 2014-08-06 > U307434 > B3LYP/GENECP > 2.0305 debye > -880.589503929 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 10.8221 0.0967 15.0442 0.6085 31.1726 2.3343 50.2750 1.3063 59.1663 3.3121 97.3527 0.6158 117.3560 0.6422 150.3274 0.9682 157.8653 1.5181 179.4724 2.0843 218.0149 0.7466 242.5985 5.5936 244.6592 0.2463 272.7943 2.9483 329.0577 1.1295 351.2865 1.4213 357.8910 1.0644 406.2266 2.6841 444.8492 3.2109 445.4144 4.6263 488.9444 14.6937 493.1356 8.3925 523.4181 13.6191 556.7044 34.0938 571.6694 24.1826 575.9029 1.6576 595.2161 9.5846 605.8673 7.6955 671.7745 13.4050 688.4139 1.1675 722.9107 3.5128 752.0232 9.0210 765.6928 1.7944 789.9428 39.9332 796.7428 37.3115 854.8914 30.8115 871.9459 12.1111 885.4191 0.3777 887.8198 1.1338 906.5432 28.6719 970.0944 0.2172 986.3529 1.7392 1022.0821 13.3252 1041.7180 58.5944 1052.2308 49.9361 1075.6545 4.7079 1086.4160 4.7160 1136.4541 20.6644 1182.6815 0.8169 1187.5354 0.1007 1238.5125 5.0437 1254.1152 64.2552 1277.9192 32.6257 1290.7799 34.7582 1324.0162 56.7636 1326.6522 1.7668 1345.1970 273.4013 1353.5167 1.9806 1435.4319 63.7215 1444.1957 1.6553 1502.4707 12.4251 1512.4766 24.7297 1514.0633 5.1745 1516.9685 142.3224 1529.8630 9.5764 1573.4775 436.7541 1622.8867 245.9935 1636.3993 67.1908 1662.2403 58.4238 1673.7114 79.9742 1778.9933 223.5719 3044.9403 40.1869 3097.0997 18.2455 3127.5634 15.7408 3187.5408 17.3804 3210.6879 5.5231 3214.2743 5.3968 3232.5288 2.4954 3236.7661 2.1951 3273.8333 9.2833 3589.1582 54.0405 > 0.40324 GHz 0.16201 GHz 0.12187 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$