NIST 07081423443D 1 1.00000 -351.59697 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 23 0 0 0 0 0 0 0 0999 V2000 -0.1144 1.1642 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 1.7691 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 3.3152 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3270 4.0359 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5931 3.7502 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 3.7970 1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8979 4.6556 2.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2868 4.3408 2.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1203 0.0706 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1057 1.5226 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0268 1.4184 -1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 1.3333 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 1.4519 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 3.6491 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7522 3.7453 2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5109 5.1163 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6939 4.8413 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1680 3.3242 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0609 3.4126 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6236 4.0164 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 2.7474 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4768 4.4552 3.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7263 5.7235 2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7367 4.8885 2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 1 11 1 0 2 12 1 0 2 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 6 21 1 0 7 22 1 0 7 23 1 0 8 24 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. > 2014-07-08 > 1767-46-0 > B3LYP/6-31G* > 1.4500 debye > -351.596970023 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 66.4476 0.1202 77.4769 4.1828 111.3259 2.9860 118.4506 2.4805 155.9857 1.3142 223.1323 0.4047 240.7044 0.0067 274.5982 4.9914 286.1727 115.3987 303.1151 1.4014 341.4548 2.5911 427.2678 5.8259 452.0165 0.4773 522.9727 7.6368 767.4303 0.5877 776.1876 4.4024 810.2359 0.0352 882.7074 1.0532 938.2085 2.7322 987.7953 3.3338 1009.4285 8.8329 1039.6899 4.7704 1043.7282 3.3304 1054.5655 4.6298 1067.3339 4.9167 1081.3135 77.4508 1140.5750 1.9659 1188.3551 0.4612 1198.0558 0.9791 1238.5538 1.2067 1251.1549 38.7783 1301.2152 2.3884 1319.9774 15.4793 1331.4503 2.1664 1338.6510 4.3499 1350.0239 9.6074 1380.6509 6.4456 1404.1405 0.1959 1424.6591 0.2809 1441.9176 0.7957 1443.2720 5.0967 1480.1078 12.5363 1511.7501 0.0395 1522.6247 1.2376 1527.6929 1.9147 1530.0398 6.1137 1533.0253 1.6855 1535.9912 4.9893 1540.9808 2.2917 1559.0220 4.4419 2974.2901 52.5603 2998.9098 63.2032 3002.0312 0.0869 3008.8916 35.9851 3024.6307 20.9194 3037.3102 43.9995 3040.2073 30.8641 3046.3436 9.9271 3049.1229 52.3196 3056.5424 38.8581 3097.2774 18.6940 3100.3064 55.1281 3105.6799 68.9035 3108.9863 42.1859 3131.6703 39.5910 3752.8574 9.8110 > 2.92505 GHz 0.91796 GHz 0.73493 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$