NIST 06251406443D 1 1.00000 -1048.52859 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 36 36 0 0 0 0 0 0 0 0999 V2000 6.5712 2.1176 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7098 0.7399 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2861 2.6549 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1685 -0.1045 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2477 -0.3799 -0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 -1.2141 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0564 0.8910 1.4623 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5852 -0.0682 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 -1.1838 1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 -2.2976 1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9858 -2.0531 2.0984 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7897 -3.2861 0.6087 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1406 1.8796 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1235 4.1105 -0.6176 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3133 0.5070 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2239 -3.5683 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2138 -3.7943 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0365 -2.8103 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 -3.0482 2.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9791 4.5595 -0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1449 4.7860 -0.7371 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4245 2.7711 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6985 0.2920 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4217 -2.0497 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6760 -1.1426 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 -0.3485 2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1661 2.3450 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0514 -4.2838 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6504 -2.5591 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7507 -3.6846 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8314 -4.8231 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7233 -3.7040 1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4071 -1.7788 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5137 -2.9082 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5869 -4.0404 2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5124 -2.9351 3.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 22 1 0 0 0 0 2 8 2 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 6 24 1 0 0 0 0 8 15 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 19 1 0 0 0 0 13 3 1 0 0 0 0 13 27 1 0 0 0 0 14 20 2 0 0 0 0 14 21 2 0 0 0 0 15 13 2 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 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. > 2014-06-25 > U348188 > B3LYP/6-31G* > 4.9763 debye > -1048.52858736 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.8003 1.2662 17.9583 0.3526 38.5477 0.3450 40.1696 0.0738 45.4265 0.2275 59.5436 0.3671 67.5120 1.4575 77.3591 0.3197 110.1218 0.5745 128.4751 1.1459 153.8917 0.9473 157.9207 0.7464 179.3678 2.8600 187.2590 0.5239 229.1486 1.8112 236.4540 2.3779 248.8870 2.7191 261.6458 3.1142 290.9802 15.1053 330.0430 5.5192 368.7755 11.2197 382.6067 2.7668 417.1042 5.5556 431.1029 5.3503 442.9418 0.1105 515.6945 1.3687 543.1721 1.7015 556.1347 2.7705 595.0902 16.6389 645.8190 0.8942 676.7496 5.6944 683.9623 22.7092 704.2483 5.3219 745.5909 26.6621 753.4737 4.1333 768.3966 31.1237 777.2399 0.9566 815.7990 17.1985 823.6952 6.9859 828.5620 49.7719 904.7060 1.5516 916.6160 12.5985 919.3002 0.2814 925.2044 12.6057 943.3894 0.3399 949.8382 4.8607 972.9291 3.1202 990.8993 1.3280 999.9193 72.9909 1014.3391 30.3335 1022.2266 1.6146 1031.7767 30.7642 1047.6179 54.6017 1072.9196 2.9675 1110.2119 28.5668 1111.9156 15.0759 1143.4463 68.4578 1160.2615 657.7710 1191.4713 7.3935 1208.2165 12.9568 1223.6869 72.7056 1243.8537 401.9017 1284.3230 1.8226 1310.7696 264.0003 1315.8161 87.0224 1325.2926 514.0917 1342.7082 65.1048 1348.0054 7.8147 1352.3721 66.4626 1374.7792 49.1874 1399.7672 252.3578 1407.9945 16.1742 1439.9167 5.0551 1445.1551 3.0197 1483.6386 4.2424 1515.0951 9.7682 1519.8562 0.1136 1525.6309 44.6501 1529.1928 1.3229 1530.3754 6.0646 1541.9849 4.6919 1631.8729 237.6673 1643.4578 11.5272 1679.2873 17.9290 1724.7085 1.3322 1799.3066 202.3520 1823.5646 102.9657 3028.5053 22.7677 3045.4945 16.2336 3049.5767 29.6142 3058.2520 14.5643 3089.3323 29.6294 3094.7027 16.6162 3113.3445 51.2518 3117.9983 42.4295 3146.6580 24.4264 3211.5751 6.9815 3227.1253 0.0102 3227.6237 3.8444 3231.7892 0.1875 3259.1555 2.2807 3289.9217 8.7008 > 0.86335 GHz 0.07737 GHz 0.07358 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$