NIST 07071515433D 1 1.00000 -689.17731 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 26 0 0 0 0 0 0 0 0999 V2000 7.3272 3.9439 -0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7714 3.2369 -1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9185 3.6411 -2.1798 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9639 2.0059 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0477 3.6380 1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5745 0.8640 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 1.9438 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9074 0.9643 0.1099 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 -0.3341 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9158 3.1251 -1.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8989 0.7641 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5724 -1.5426 0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5240 -0.3568 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 -1.5215 -0.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3480 4.5250 1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9820 3.4484 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6310 2.7755 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2360 0.1004 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8521 2.9192 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 4.0286 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3701 3.3603 -2.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8458 0.7104 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3809 -1.9084 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0069 -1.3309 1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8665 -2.3645 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 -1.4057 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 4 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 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 7 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 11 2 0 0 0 0 14 26 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. > 2015-07-07 > 4707-47-5 > B3LYP/6-31G* > 5.3627 debye > -689.177308355 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 56.2318 2.8329 70.4089 1.4308 101.0590 0.0203 107.8134 0.6530 112.1385 0.4734 131.9156 0.4060 155.2450 3.6965 170.2464 0.4378 207.2213 2.2730 221.4267 1.1708 274.4281 5.3915 290.2546 4.5417 315.0089 3.1027 323.2087 21.5540 337.0734 53.2184 356.3299 70.7329 375.8414 61.3175 392.7852 5.5766 466.8312 1.6696 501.7478 1.5753 575.0185 7.3444 588.5065 3.4526 603.0584 7.8648 609.8513 28.1232 660.2074 0.2445 687.0514 3.2720 722.9219 0.3145 779.0225 13.5168 809.8290 15.2898 842.7431 3.7150 973.7064 2.4379 1021.3337 59.5113 1058.6608 5.8027 1068.6764 0.1595 1074.0059 1.8140 1100.4814 37.0546 1126.6884 173.9356 1156.3267 187.3278 1184.3001 10.4368 1220.8400 20.2744 1230.3109 46.2899 1270.7327 71.7246 1291.8108 122.7988 1301.6197 281.3043 1365.3286 69.2136 1391.2541 10.7859 1443.4874 13.4027 1445.2672 2.3423 1467.4664 72.2028 1499.4903 13.4350 1510.0381 15.3812 1515.5205 4.0517 1521.3805 39.4326 1531.3973 43.2472 1532.7530 17.4073 1540.1436 12.5285 1549.0588 25.2624 1649.1728 122.6008 1674.4390 106.0890 1820.0538 307.8665 3019.1648 35.2612 3056.4929 19.7201 3061.2608 23.3248 3067.6412 33.0000 3117.0846 14.4297 3140.7574 10.9125 3147.0328 28.3138 3163.3437 19.6802 3166.5208 1.0206 3168.6631 20.1518 3756.5841 51.7258 3762.0056 59.2261 > 1.04781 GHz 0.55474 GHz 0.41744 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$