NIST 08031215053D 1 1.00000 -585.99850 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 39 39 0 0 0 0 0 0 0 0999 V2000 -5.5338 3.5153 3.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9674 3.0657 2.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3063 1.2887 3.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 0.4233 2.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6997 -0.7559 2.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9874 0.9553 1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3033 1.8079 1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7761 2.2862 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4182 1.0030 2.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1860 -0.1614 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6390 0.3869 -1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9307 1.1629 -1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9691 0.2274 -2.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6653 -0.5301 -2.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4319 0.7735 -3.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2194 4.4544 3.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3220 2.9769 3.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1818 3.6722 1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 0.8229 3.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 1.4672 2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7067 2.2711 3.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4430 -1.4159 2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2286 -1.1071 3.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2569 1.6551 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0488 3.0130 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7253 2.8254 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1254 0.7006 3.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3316 1.6042 2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6690 0.0949 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2556 -0.7270 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 -0.8735 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2729 1.6057 -2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7281 0.4756 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2669 -0.9164 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7869 -1.3817 -3.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8952 0.1140 -2.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3861 1.3009 -3.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6838 1.4652 -4.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5310 -0.0413 -4.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 7 1 0 3 4 1 0 4 5 2 0 4 6 1 0 7 9 1 0 11 13 2 0 13 14 1 0 13 15 1 0 6 7 1 0 7 8 1 0 8 12 1 0 12 11 1 0 11 10 1 0 6 10 1 0 1 16 1 0 1 17 1 0 2 18 1 0 3 19 1 0 3 20 1 0 3 21 1 0 5 22 1 0 5 23 1 0 6 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 10 31 1 0 12 32 1 0 12 33 1 0 14 34 1 0 14 35 1 0 14 36 1 0 15 37 1 0 15 38 1 0 15 39 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 > 29873-99-2 > B3LYP/6-31G* > 0.5602 debye > -585.998499228 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 48.7970 0.0827 55.3017 0.1136 68.3706 0.0383 91.1262 0.0968 102.5500 0.1158 125.2514 0.0078 142.2912 0.5545 167.9902 0.1967 201.1713 0.1547 204.1993 0.1734 220.6039 0.2517 248.0234 0.2905 274.2093 0.2229 280.3530 0.6776 312.1765 0.0411 338.5754 0.2915 341.4405 0.4421 378.5500 0.7396 393.4348 1.3524 404.7743 1.6464 429.7318 0.6394 466.3995 1.4702 479.0375 0.0100 490.6866 0.7325 533.5221 0.7971 545.3280 3.0784 570.7856 2.9077 634.2577 0.9032 675.7120 3.8461 690.0169 2.0927 742.5353 0.4221 762.6278 0.1631 811.5251 1.9597 886.2545 0.3044 911.3022 3.0588 913.8743 18.8802 922.2770 22.2286 936.6547 33.0533 955.2269 0.4020 967.6993 0.3863 973.7226 1.2304 976.0693 0.4907 1002.2156 0.8567 1012.7604 4.8399 1018.3863 0.6777 1028.1083 0.4825 1051.5351 10.6025 1064.9147 5.1324 1072.7902 1.7843 1093.3005 2.4060 1114.1633 0.0760 1132.5048 15.2264 1148.8737 11.9778 1159.7841 0.8976 1184.2673 3.1569 1203.4090 7.9910 1212.9600 9.1873 1255.9428 8.7666 1279.7749 4.2451 1298.5319 1.6598 1303.0003 5.5785 1336.6446 2.5168 1342.7947 0.6325 1363.9144 0.6623 1387.4782 2.9268 1396.1095 2.7519 1399.7698 0.5194 1435.9173 3.3507 1439.2154 10.6720 1439.6360 3.1799 1452.3895 1.1258 1470.1257 4.3698 1475.6158 2.9620 1502.5635 0.1950 1507.6411 0.1381 1510.9271 0.8133 1511.4120 5.4676 1520.5662 0.2357 1524.3016 10.5582 1525.7099 13.3452 1530.1067 3.4251 1531.1389 2.7827 1535.7734 2.1075 1542.9511 6.6670 1720.3797 10.7120 1725.7396 15.9918 1739.6182 0.6052 3001.7513 9.5746 3017.6307 17.1351 3023.3754 13.7071 3030.2394 93.0075 3031.4094 29.4168 3034.3502 14.7727 3036.9097 54.8342 3061.6766 13.1417 3062.0985 0.3938 3066.4361 52.8991 3074.2510 49.8172 3095.4744 20.1819 3118.8613 27.8872 3120.8823 21.0346 3123.7510 27.9535 3126.3405 26.3841 3133.5902 20.7342 3141.5525 17.5032 3160.9773 33.8731 3163.3013 32.7002 3163.8093 4.8598 3170.2571 10.7023 3238.7966 22.2970 3245.1836 14.9615 > 0.88240 GHz 0.40566 GHz 0.32961 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$