NIST 07071514433D 1 1.00000 -1561.77337 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 43 43 0 0 0 0 0 0 0 0999 V2000 6.7337 1.7573 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4841 2.3825 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3409 1.6979 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 0.4132 0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7420 -0.1928 1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8864 0.4803 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2470 -0.1726 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4437 -1.2282 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7561 -1.8656 -0.4011 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9520 -1.4496 1.5601 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8402 -2.1455 2.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2959 3.6374 -0.5562 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4345 4.3812 -0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7164 2.4437 0.4280 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 2.7429 -1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 3.3994 -1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6848 3.6656 -3.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8384 -1.3148 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1471 -2.1206 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8505 -0.2939 -1.6642 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1334 -1.3189 -0.3944 F 0 0 0 0 0 0 0 0 0 0 0 0 12.0136 -3.1238 0.0943 F 0 0 0 0 0 0 0 0 0 0 0 0 12.5181 -2.6759 -1.9787 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6229 2.2692 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5942 -0.0981 1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0298 0.5858 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3785 -0.6572 1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6837 -2.0085 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3505 -0.7578 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8935 -2.6721 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2343 -3.0878 2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 -1.5842 2.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 -2.3575 1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0543 5.3501 -1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1352 4.5297 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9608 3.8968 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1794 3.3874 -1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 1.7830 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2435 2.7559 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9944 4.3427 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2982 4.1388 -3.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 4.3312 -3.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6689 2.7345 -3.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 2 12 1 0 12 13 1 0 3 14 1 0 6 7 1 0 14 15 1 0 15 16 1 0 7 8 1 0 16 17 1 0 9 18 1 0 8 9 1 0 18 19 1 0 18 20 2 0 5 10 1 0 19 21 1 0 19 22 1 0 10 11 1 0 19 23 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 1 24 1 0 4 25 1 0 7 26 1 0 7 27 1 0 8 28 1 0 8 29 1 0 9 30 1 0 11 31 1 0 11 32 1 0 11 33 1 0 13 34 1 0 13 35 1 0 13 36 1 0 15 37 1 0 15 38 1 0 16 39 1 0 16 40 1 0 17 41 1 0 17 42 1 0 17 43 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. > 2015-07-07 > R418645 > B3LYP/6-31G* > 2.8940 debye > -1561.77337356 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.3708 0.8305 22.3362 0.3575 23.5738 2.2484 33.6546 1.2190 35.5338 1.7878 47.9410 0.3268 53.4617 0.1671 60.2172 1.8871 65.1577 2.2937 83.1698 0.2273 100.3406 0.1169 119.8639 0.9586 136.4607 5.8577 177.7961 0.4894 178.6452 2.8727 191.2909 0.1647 199.4598 1.4310 219.8158 1.4930 238.2745 1.0202 240.1814 0.0083 249.2602 1.6035 265.6073 1.2362 274.1735 2.0296 298.6940 6.1210 313.0882 4.0838 321.8717 4.4535 339.7695 3.3119 347.2856 3.5884 397.8469 5.8070 415.8490 2.1431 441.8123 13.0334 449.9253 1.1367 475.1375 1.7231 485.7932 0.2831 499.7726 47.7668 515.2471 14.4479 535.1622 46.7793 577.5404 1.7957 625.4141 0.2645 654.0234 6.5599 688.9632 4.7628 715.2452 19.9550 725.8344 2.6089 750.1817 8.9367 753.4095 16.5458 761.7233 3.4121 765.0325 7.9334 775.3888 2.6552 823.7728 30.3187 867.0875 6.1161 875.2310 4.4711 880.2094 23.0326 882.7604 3.5045 912.2642 2.9775 1001.4544 4.9273 1028.0491 14.9663 1044.7162 12.4050 1049.4437 0.5449 1078.9272 18.4404 1081.1058 84.6992 1085.7939 46.7793 1102.6422 28.0031 1120.1603 14.3842 1173.6955 188.3846 1184.1458 1.2343 1185.2140 0.7291 1189.0546 18.2989 1217.9427 13.1756 1223.1287 162.1774 1225.0243 131.4389 1238.0253 171.7408 1245.4486 104.9482 1256.2398 218.8295 1260.5412 130.7052 1279.5906 31.2636 1308.7878 17.6129 1325.4733 20.5305 1329.6416 21.0879 1335.1070 47.2819 1338.8309 0.9254 1352.7955 30.4353 1369.1564 17.8398 1392.4529 0.5532 1415.1315 19.4733 1428.6675 100.0531 1437.8115 1.6407 1500.3457 31.2722 1504.2127 8.2691 1504.5665 5.7867 1518.6417 12.6727 1520.2783 9.1671 1520.5916 2.6980 1521.1803 8.1400 1524.4041 0.1400 1527.9725 7.6334 1531.0611 152.9052 1536.2082 8.2880 1539.7034 2.6086 1549.4141 86.8949 1580.6076 161.1646 1618.4470 1.3420 1654.9161 2.7713 1813.8876 236.2745 3026.9103 99.1471 3027.8025 13.0683 3044.1410 22.6470 3045.7044 25.2313 3062.4685 19.4908 3070.3380 17.4900 3078.5160 12.0014 3086.7513 36.0917 3087.9271 39.4922 3099.6032 18.3708 3109.9030 7.5744 3111.6822 38.3632 3116.0476 41.9656 3139.8572 18.1337 3154.0334 26.2482 3154.6244 9.6741 3158.9749 21.8470 3218.2081 7.5612 3236.9933 3.0330 3636.0098 46.6872 > 0.44502 GHz 0.07716 GHz 0.07081 GHz > Gaussian 09, Revision D.01 > Yvonne Niyonzima $$$$