NIST 07251414093D 1 1.00000 -1223.35419 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 75 74 0 0 0 0 0 0 0 0999 V2000 1.7572 23.1746 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2851 22.6951 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 23.0107 2.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 21.1815 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 20.6410 1.6832 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8446 20.4579 0.1794 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6091 7.3705 21.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 8.1860 20.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6073 19.1943 1.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 18.5744 2.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7842 8.5330 19.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2376 21.3302 2.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 17.2305 2.6648 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9979 19.1966 3.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 9.3505 18.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9538 9.6918 17.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8868 16.4866 3.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6004 16.2338 4.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 15.3770 5.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 15.0956 7.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6075 14.2538 8.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 13.9577 9.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 13.1251 10.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1498 12.8149 11.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 11.9888 12.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9884 11.6660 14.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1228 10.8442 15.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8228 10.5109 16.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 24.2504 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4849 22.9901 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 22.6448 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2241 23.2221 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6509 22.6835 3.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0927 24.0884 2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3344 22.5000 1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 7.1364 22.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3034 7.9184 22.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3024 6.4211 21.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4081 7.6280 20.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 9.1144 21.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3332 18.8039 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6341 18.8786 1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1397 9.0898 19.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 7.6034 19.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 22.4046 2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7659 21.1412 3.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2737 20.9734 2.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5801 8.7948 18.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 10.2814 19.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 10.2457 17.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 8.7604 16.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9550 17.0375 3.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6728 15.5500 3.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5598 15.7388 4.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8258 17.1995 5.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7983 15.8813 6.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 14.4219 5.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 14.5825 7.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 16.0501 7.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6574 14.7730 8.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 13.3044 7.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2517 13.4311 9.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 14.9062 9.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5088 13.6567 10.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 12.1810 9.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0889 12.2777 11.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4385 13.7581 12.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3534 12.5301 12.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9934 11.0497 12.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 11.1205 13.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 12.6042 14.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 11.3929 15.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 9.9094 14.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 9.9594 16.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1305 11.4450 16.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 2 0 5 9 1 0 5 12 1 0 7 8 1 0 8 11 1 0 9 10 1 0 10 13 1 0 10 14 2 0 11 15 1 0 13 17 1 0 15 16 1 0 16 28 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 32 1 0 3 33 1 0 3 34 1 0 3 35 1 0 7 36 1 0 7 37 1 0 7 38 1 0 8 39 1 0 8 40 1 0 9 41 1 0 9 42 1 0 11 43 1 0 11 44 1 0 12 45 1 0 12 46 1 0 12 47 1 0 15 48 1 0 15 49 1 0 16 50 1 0 16 51 1 0 17 52 1 0 17 53 1 0 18 54 1 0 18 55 1 0 19 56 1 0 19 57 1 0 20 58 1 0 20 59 1 0 21 60 1 0 21 61 1 0 22 62 1 0 22 63 1 0 23 64 1 0 23 65 1 0 24 66 1 0 24 67 1 0 25 68 1 0 25 69 1 0 26 70 1 0 26 71 1 0 27 72 1 0 27 73 1 0 28 74 1 0 28 75 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. > 2014-07-25 > U321278 > B3LYP/6-31G* > 3.3597 debye > -1223.35418997 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 5.7969 0.0753 13.3055 0.1812 14.4448 0.2243 18.3995 0.9061 27.0249 0.1223 28.7620 0.3194 32.2562 0.2301 45.2878 1.5787 48.3189 0.1461 53.7496 0.0587 58.8470 1.0555 62.1890 0.5062 74.1635 1.0817 79.5887 0.1899 87.6171 0.4078 89.7485 0.1646 107.1252 0.0177 113.1629 0.0310 119.8265 0.2116 131.8530 0.3489 136.7182 0.3769 140.7707 0.1081 143.0740 0.1038 153.8186 1.4147 160.6470 1.8674 161.8389 0.5680 173.4475 0.1458 174.6862 0.0154 197.2089 0.2755 201.0368 0.1892 214.2682 0.5113 231.2767 0.7688 233.0453 0.7354 248.4363 0.0011 261.7885 3.1325 267.2394 1.3244 286.6193 2.9374 304.5881 3.9878 320.7604 8.0335 334.0757 0.8317 355.1088 1.1974 380.4001 13.6523 401.0067 0.3550 410.9946 25.1900 423.2185 0.5954 452.9105 1.9284 465.5043 0.2348 494.8532 2.2873 515.8286 0.0609 522.8397 0.5333 557.4486 7.5018 591.5740 2.8927 616.6205 1.6448 702.4564 12.6185 737.4551 0.4543 737.6583 2.3997 738.3301 7.8564 740.7965 0.1782 746.4468 2.7700 748.3144 9.4451 755.7002 2.5022 757.0850 1.8051 772.5957 1.3709 794.4101 1.0417 822.3241 0.6744 856.3431 0.4256 890.1290 0.4908 894.2722 1.7384 904.7256 1.5005 912.6925 0.5534 942.8565 1.0090 949.0976 2.4045 954.3637 6.9994 980.1837 4.0068 983.7612 2.7836 984.5694 0.4007 984.9596 0.4925 998.3999 13.9613 1008.3245 3.2051 1018.5271 1.6686 1019.2896 5.0847 1033.6439 3.3136 1045.6343 1.1827 1048.4965 15.6472 1050.9184 0.5750 1057.0726 18.7744 1064.7947 7.0859 1070.0960 0.3549 1072.0644 0.1688 1073.6997 0.3941 1074.0293 0.0465 1075.3897 0.0627 1076.0989 0.4417 1091.9353 1.6772 1111.7635 95.8985 1117.3538 75.4660 1126.8975 3.6001 1147.0938 63.8826 1152.7284 1.3962 1156.0779 0.8281 1209.9717 43.5911 1213.3747 9.4371 1221.8016 24.8952 1227.7246 5.4342 1231.1656 285.6955 1233.7565 60.3844 1240.5562 116.6617 1249.6409 7.3761 1258.9178 21.6611 1272.4954 1.5886 1279.4693 9.2122 1295.1671 2.8199 1299.5796 8.6440 1307.2684 71.3386 1316.4978 0.6528 1319.2798 3.3221 1332.6084 0.9120 1336.1198 0.1565 1339.6613 0.1453 1341.3013 3.5333 1343.8228 2.0704 1344.2029 12.3517 1345.7596 0.3066 1349.2540 0.4342 1352.8014 0.2513 1353.9237 1.0617 1356.3297 0.0313 1357.5233 1.0793 1363.2009 0.2072 1376.1628 19.6485 1383.3251 1.4474 1399.9527 7.9254 1405.6892 32.2186 1414.8656 6.3161 1423.0492 0.3383 1424.1976 0.1888 1424.7810 15.1074 1425.7734 0.3583 1427.5006 0.4385 1427.7859 0.0112 1441.7941 25.3647 1441.9695 1.0148 1444.0972 2.4628 1450.9313 60.2552 1465.5435 32.9588 1494.2992 22.8542 1512.8788 0.0025 1512.8908 0.1536 1513.6981 3.0853 1514.2464 0.9408 1514.4405 0.0478 1515.9652 1.4439 1516.5393 9.3291 1516.9166 0.4276 1517.6724 2.3725 1519.1173 1.5698 1519.6710 1.8345 1521.1042 1.2741 1523.1845 0.2316 1527.2916 0.4866 1529.7153 5.7007 1530.7301 8.4611 1531.6096 0.1312 1535.8030 0.8156 1539.5732 0.0321 1540.8686 10.5214 1542.6823 1.4367 1544.9854 0.0217 1546.4088 7.4051 1558.1437 34.1982 1748.9364 214.0353 1824.4641 156.0822 3009.4078 0.2201 3009.6077 0.0226 3010.5876 0.2479 3011.0161 0.1472 3012.3784 0.5316 3012.8841 0.1170 3014.2305 0.0582 3015.2577 0.3813 3016.5928 2.3178 3019.1835 0.2975 3022.6750 4.0222 3025.9404 0.1855 3028.4017 1.8474 3029.6558 382.7953 3030.0539 4.3423 3030.3667 7.2213 3031.1850 5.2543 3032.7669 2.1731 3035.2511 0.7986 3038.4273 0.0211 3041.2238 44.3503 3042.2775 1.4205 3045.9117 17.8014 3047.2474 24.4122 3048.4034 11.5228 3052.8351 23.9673 3053.7197 1.1711 3056.5221 38.5782 3059.7094 3.0374 3061.5478 25.6631 3065.5256 0.5819 3070.8270 19.1366 3071.6821 26.2545 3075.3471 5.7800 3078.5585 372.3918 3088.4398 27.8384 3093.7735 60.8736 3099.2030 23.1440 3105.6919 70.1408 3110.2705 45.8539 3119.8072 20.1913 3123.1753 42.6630 3128.6979 21.2455 3145.8734 22.1710 3151.4400 18.8031 3154.4633 3.8181 3183.1799 19.3215 > 0.67654 GHz 0.01750 GHz 0.01731 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$