NIST 07071501193D 1 1.00000 -669.29062 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 27 0 0 0 0 0 0 0 0999 V2000 1.0456 -0.3711 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6599 0.9779 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 2.2006 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7686 3.3893 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 3.3552 -1.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 2.1326 -2.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3619 0.9640 -1.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2393 -1.1367 0.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3419 -0.7751 -0.3252 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1914 2.3364 0.6484 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1631 1.5341 1.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 4.5362 -0.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9537 5.7803 -1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2762 -0.0777 -1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 4.2724 -2.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5549 2.1098 -3.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8033 0.0090 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3666 3.3168 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 1.4243 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 2.0366 2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5796 0.5374 1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 5.9559 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 5.8378 -2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5386 6.5433 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 -0.7389 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 0.8773 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 0.0868 -2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 8 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 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 > 483-64-7 > B3LYP/6-31G* > 5.7707 debye > -669.290622369 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 55.5885 1.2285 64.3211 2.4282 78.8713 3.5610 95.9434 5.2980 125.0979 0.8026 133.0344 0.7532 161.9581 3.5579 169.9140 0.2643 202.8439 5.4147 215.8171 3.0317 238.5303 1.1821 275.1941 0.6708 286.5166 2.5279 326.3635 3.0550 351.4766 4.1638 388.8857 2.7786 452.2230 0.8956 505.8219 4.0501 547.4851 27.8798 563.9142 0.4140 610.3757 6.4811 631.2604 17.7061 676.0511 29.7537 702.2960 58.6459 728.3944 6.0760 759.1489 49.8109 802.3489 8.5215 828.6295 5.3263 889.1755 0.3590 899.9115 11.4119 946.3168 0.6637 1042.7568 114.7522 1065.6733 2.3611 1112.8523 79.1955 1125.9589 18.4131 1147.5178 89.2567 1158.2513 18.6624 1185.5166 0.7288 1190.4682 2.4294 1196.2262 8.7910 1205.4634 7.0327 1219.8354 10.2197 1240.6914 74.5578 1276.6895 198.6805 1296.0038 119.5526 1309.6204 208.6024 1385.4426 11.2878 1475.9544 60.4070 1482.3197 25.0153 1502.3128 22.1322 1513.0683 2.6882 1514.2267 26.8316 1518.7163 19.3175 1519.1434 7.7321 1526.6657 46.9661 1536.8727 26.3404 1540.7178 10.7238 1551.2343 18.5217 1564.5599 98.1919 1635.9960 33.6235 1663.0807 38.8708 1818.8504 307.7475 3029.7414 80.7858 3030.6849 32.4879 3065.2571 34.9160 3090.8171 38.9339 3118.3017 28.9939 3144.9971 16.1299 3148.5907 10.0130 3158.6874 23.0588 3163.5434 19.8145 3200.9662 4.4510 3218.9187 8.7325 3227.2988 13.3684 3588.3742 37.1786 > 1.09943 GHz 0.52299 GHz 0.42197 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$