NIST 07091515343D 1 1.00000 -574.25438 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 1.0129 0.1025 -0.1146 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5013 1.3617 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 2.3051 0.4985 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8821 1.4188 0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7356 2.5203 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1172 2.2889 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0259 3.3278 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 4.6171 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2016 4.8451 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2771 3.8156 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4655 -0.0936 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7866 -1.5662 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0399 0.3971 -1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4634 -0.5002 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 0.5372 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4795 1.2870 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0903 3.1247 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2814 5.4295 0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8337 5.8431 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2152 3.9950 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8841 0.5203 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3531 -2.2143 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3935 -1.8836 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8697 -1.7288 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -0.1744 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1299 0.2807 -1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8056 1.4554 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 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. > 2015-07-09 > 19895-44-4 > B3LYP/6-31G* > 3.7290 debye > -574.254383701 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.0186 0.2423 37.2737 0.1829 71.2144 9.1313 91.2874 0.5577 108.9387 0.2384 218.6452 15.2846 240.5145 0.1874 242.8150 1.1135 254.9761 5.4658 276.6832 2.6306 350.8389 10.8416 359.0727 9.9303 412.3319 7.3687 418.7085 0.1637 433.8653 28.6382 469.8219 6.7872 515.4068 110.0802 520.1635 53.4185 610.3025 5.6487 633.6034 1.2370 705.4379 16.9517 742.7662 7.9808 766.7921 53.4571 781.5684 1.7040 831.4080 3.0315 841.1645 0.0360 884.9322 1.7847 904.7409 6.2264 940.3656 2.7357 958.1407 0.2407 958.6386 0.0099 973.8504 0.2838 993.3205 1.1313 1014.0562 0.6457 1055.2041 1.2906 1079.6110 3.7015 1122.7743 5.2450 1159.3946 35.6208 1180.0780 23.8359 1192.2827 1.5593 1205.8271 130.5110 1214.2054 9.4670 1238.2150 316.2656 1288.3124 13.1760 1349.1928 51.0440 1363.4180 54.0482 1370.5824 7.9378 1392.5461 23.9880 1424.7902 9.5137 1444.9335 7.6230 1483.1158 58.1358 1514.5772 41.2451 1518.9946 58.5820 1520.4187 81.9409 1540.0516 16.0975 1543.8081 210.8304 1550.5390 0.6212 1579.0551 552.6484 1653.0447 47.1566 1666.0338 61.3447 1788.1671 178.3669 3038.7882 16.0387 3043.5798 35.6776 3097.1398 14.2846 3103.5109 3.6015 3122.5583 50.5184 3133.3604 26.1492 3140.9152 20.1667 3161.3563 18.7686 3184.8820 0.1284 3193.9295 32.0605 3209.8903 27.2388 3274.0296 3.9921 3567.3260 9.1507 3602.0458 11.7380 > 2.59078 GHz 0.32388 GHz 0.30134 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$