NIST 08031215113D 1 1.00000 -664.70161 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 45 45 0 0 0 0 0 0 0 0999 V2000 6.8469 3.6538 -2.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1110 3.0339 -0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9250 4.0485 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2598 1.7881 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8042 4.7870 -2.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8574 0.5246 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8619 1.8637 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5898 5.2789 -4.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0905 -0.6275 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0903 0.7165 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5314 6.4212 -4.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7019 -0.5356 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3288 6.9039 -5.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2666 8.0500 -6.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0707 8.5271 -7.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0068 9.6745 -8.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8073 10.1409 -9.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9155 2.8534 -2.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8107 4.0198 -2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1620 2.7110 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1011 3.5744 1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6211 4.8884 0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9078 4.4585 0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6895 5.6363 -1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8430 4.4412 -2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9401 0.4427 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3676 2.8299 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7220 4.4363 -4.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5470 5.6085 -4.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5798 -1.5958 -0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 0.8007 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 7.2675 -3.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5741 6.0951 -4.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1011 -1.4296 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4739 6.0583 -6.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2850 7.2257 -6.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1173 8.8977 -5.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3103 7.7300 -6.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2222 7.6801 -8.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0268 8.8460 -7.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8530 10.5224 -7.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0498 9.3569 -7.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4899 10.9596 -9.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9882 9.3230 -10.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7830 10.4980 -9.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 4 1 0 5 8 1 0 8 11 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 4 6 1 0 6 9 2 0 9 12 1 0 12 10 2 0 10 7 1 0 4 7 2 0 1 18 1 0 1 19 1 0 2 20 1 0 3 21 1 0 3 22 1 0 3 23 1 0 5 24 1 0 5 25 1 0 6 26 1 0 7 27 1 0 8 28 1 0 8 29 1 0 9 30 1 0 10 31 1 0 11 32 1 0 11 33 1 0 12 34 1 0 13 35 1 0 13 36 1 0 14 37 1 0 14 38 1 0 15 39 1 0 15 40 1 0 16 41 1 0 16 42 1 0 17 43 1 0 17 44 1 0 17 45 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 > 4536-88-3 > B3LYP/6-31G* > 0.3596 debye > -664.701612646 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.3704 0.0028 30.6355 0.0007 32.7436 0.0007 37.6053 0.0038 67.2981 0.0028 72.0777 0.0161 81.2198 0.0002 116.5923 0.0081 127.2567 0.0636 130.0826 0.0126 161.3826 0.0116 165.8409 0.0353 172.0066 0.0977 199.2006 0.0721 227.9004 0.1155 254.4298 0.0036 256.8573 0.0852 290.5778 0.4534 317.4085 0.1406 344.3056 0.1444 385.3309 0.0104 417.8636 0.0247 469.7638 0.1405 476.3345 0.0268 515.5565 0.6817 558.1413 8.6135 607.0925 0.9096 636.2688 0.0161 716.9860 26.0738 738.9614 5.6209 740.3089 0.0666 750.7465 1.4822 775.0397 7.5841 781.1161 13.3592 787.8148 1.2383 831.8704 0.5410 859.6706 0.0106 892.9508 0.1320 902.9300 0.5586 907.2587 2.1500 923.6435 1.7395 963.2448 0.1816 965.7591 0.0897 991.8394 0.1395 996.6307 0.4970 1009.9222 0.5774 1017.7310 0.1203 1021.3039 0.6583 1032.2800 6.7293 1044.5398 3.5697 1060.3535 1.3976 1063.8285 0.3586 1067.2882 0.1103 1073.8092 0.0330 1075.1462 0.3739 1087.3669 0.3622 1109.6274 2.8468 1126.8951 6.2260 1150.2690 1.9665 1192.0721 0.1779 1192.9676 1.1703 1216.8679 0.0418 1226.3513 0.0769 1237.1005 2.3862 1243.9436 1.3252 1266.1449 0.2538 1281.1928 0.7256 1302.0897 1.3957 1313.0532 0.9928 1331.6116 0.4630 1335.9291 0.8727 1341.0979 0.1584 1347.6862 0.0597 1354.3025 0.1878 1357.0408 0.2068 1363.2084 0.1141 1368.1265 1.4945 1380.3771 2.5672 1394.1886 1.3086 1408.5828 0.6094 1420.9913 0.4934 1426.2676 0.3630 1427.3017 0.8368 1439.1591 4.2567 1440.9593 0.9964 1502.4103 5.7420 1510.8302 0.1316 1513.7723 0.0128 1514.7739 0.1757 1517.0382 0.2792 1520.6404 0.0530 1527.0937 0.7113 1529.0878 0.9184 1530.6354 5.7150 1531.0522 5.8380 1535.2379 1.2644 1541.2567 0.7127 1545.5035 3.1269 1547.1693 13.3880 1643.0250 1.2609 1664.1641 7.1014 3010.1003 0.3863 3010.9501 0.2754 3013.1917 0.5246 3014.3978 0.4530 3017.9194 3.6637 3018.4557 4.3092 3023.6683 9.5038 3028.4462 57.7151 3030.7838 0.2963 3031.1410 162.6286 3033.2773 6.3277 3039.8218 3.5252 3041.2615 44.2673 3047.0921 5.9773 3050.8451 14.2310 3055.0488 0.7318 3063.8203 3.2383 3073.3556 48.3257 3081.1887 186.7929 3105.9132 69.7398 3110.3770 45.9152 3115.4126 31.7066 3124.5831 44.6148 3171.1265 10.1323 3177.3517 2.2289 3187.4559 12.8333 3195.1315 47.8775 3206.9617 23.8593 > 1.58759 GHz 0.08977 GHz 0.08832 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$