NIST 07191406033D 1 1.00000 -546.76288 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 6.3326 1.0213 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0459 1.5251 -0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9769 0.7026 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2670 -0.6509 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5580 -1.1566 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6172 -0.3335 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0224 -0.8748 -1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8555 -0.7752 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5676 1.2981 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2792 -1.3230 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1067 -1.2265 1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 2.4081 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5338 0.2422 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0968 1.9053 -1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1309 1.6917 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 2.5821 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 -1.3357 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7395 -2.2159 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9801 -1.9262 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5437 -0.3323 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8974 0.2752 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3370 -1.3174 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2299 -2.3717 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7906 -0.7783 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1170 -1.6268 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2048 -0.1854 1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6376 -1.7894 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9202 2.0041 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 3.2139 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6071 2.8513 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 -0.2113 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5503 0.7126 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4328 -0.5602 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 2.6996 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.1393 -2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 2.3375 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 7 8 1 0 3 9 1 0 8 10 1 0 10 11 1 0 9 12 1 0 9 13 1 0 9 14 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 15 1 0 2 16 1 0 4 17 1 0 5 18 1 0 7 19 1 0 7 20 1 0 8 21 1 0 8 22 1 0 10 23 1 0 10 24 1 0 11 25 1 0 11 26 1 0 11 27 1 0 12 28 1 0 12 29 1 0 12 30 1 0 13 31 1 0 13 32 1 0 13 33 1 0 14 34 1 0 14 35 1 0 14 36 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. > 2014-07-19 > R12551 > B3LYP/6-31G* > 0.0782 debye > -546.762884374 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 23.2066 0.0062 44.0106 0.1089 52.7161 0.0084 75.5837 0.0012 117.3737 0.0618 118.0136 0.0767 199.8972 0.0681 214.3185 0.0322 231.3717 0.0055 247.9440 0.0048 254.0515 0.1444 276.8847 0.0703 308.9348 0.0989 328.6433 0.0007 338.9315 0.0216 364.3626 0.0014 370.2635 0.1525 389.6154 0.0431 418.4988 0.0058 462.9679 0.2187 466.6291 0.2603 527.6428 0.7385 584.5263 14.0353 658.4534 0.0059 679.1424 1.3350 742.5436 2.0195 758.9499 0.3339 801.1427 0.4662 821.4306 3.1803 847.0113 18.0632 854.0715 0.1986 859.5463 3.9876 917.9984 1.4484 936.3178 1.0824 943.5239 0.2629 948.8561 0.7285 960.7231 0.0135 966.1817 0.0512 973.0097 0.1285 1015.8285 0.6422 1037.5603 6.4821 1053.5444 1.9233 1061.5298 0.0276 1066.0466 0.5486 1104.5679 0.7219 1131.2333 6.2047 1139.4218 12.1338 1161.4390 4.1969 1226.8386 3.1326 1239.1156 3.6856 1241.2263 0.6199 1243.5885 1.3109 1249.7991 0.7761 1295.8596 1.3501 1300.8309 24.8161 1320.5385 0.7335 1342.6501 1.5154 1345.9400 0.1739 1369.9885 0.3459 1379.2811 1.3517 1415.7133 1.2741 1425.2472 3.5363 1425.7093 4.4694 1440.6938 1.5580 1457.4283 2.6183 1459.3345 7.5922 1511.8701 0.0055 1513.1290 0.3136 1517.0729 0.1473 1517.4394 0.4117 1520.3625 0.8440 1529.5885 5.7195 1530.2835 1.1597 1532.7376 7.1426 1537.2709 4.9466 1541.6240 2.9372 1549.3445 4.0819 1564.5630 26.8325 1623.1603 0.4271 1673.6814 0.2160 3021.8339 6.1942 3025.7168 1.3717 3035.8142 78.7018 3040.8501 26.1385 3042.0052 26.9940 3042.4020 48.3155 3045.2754 2.6243 3049.8966 27.3890 3059.0757 1.1670 3081.2407 45.4554 3106.0402 5.8758 3107.1466 3.1311 3107.4299 64.4904 3111.0219 49.2080 3114.0251 19.7768 3115.2243 102.3429 3119.3618 28.3364 3121.8888 40.6123 3168.6784 15.4083 3170.5294 22.4747 3192.7014 24.5797 3218.5065 14.0819 > 1.86837 GHz 0.24124 GHz 0.23828 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$