NIST 07011509133D 1 1.00000 -311.99225 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 19 0 0 0 0 0 0 0 0999 V2000 0.9169 1.8569 4.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8787 1.7558 3.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8436 1.6498 3.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9403 2.3848 1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 3.2970 1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0073 1.3162 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2574 3.1472 1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4408 4.4546 1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 2.5929 5.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 1.2087 4.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6725 0.9739 3.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6466 4.0582 2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 3.8024 0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 2.7116 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 1.7952 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8581 0.6397 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0936 0.7115 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1336 2.5192 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 4.8884 1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6201 5.1439 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 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. > 2015-07-01 > 57342-48-0 > B3LYP/6-31G* > 0.3035 debye > -311.992254800 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 47.0263 0.0086 107.9379 0.0155 152.2746 0.0846 249.8314 0.0320 273.0440 0.0696 285.8109 0.0185 293.9678 0.0681 322.2967 0.2650 351.4722 4.8049 371.0410 0.8960 388.7645 0.9263 486.9437 0.2707 579.5706 1.0243 612.1829 5.4391 707.2121 12.6786 756.4307 0.9618 870.4311 48.2708 882.8096 6.0635 912.9917 14.8157 936.2851 34.9609 949.2259 0.1753 972.2254 1.6534 1031.5629 2.0457 1039.4099 0.4242 1044.8129 10.8490 1073.4859 3.2245 1138.3754 4.4756 1184.3052 7.6098 1218.3118 19.6790 1285.1293 2.9301 1349.3793 0.2297 1378.6532 1.6585 1420.8505 3.0522 1439.8705 2.9754 1473.1005 4.1454 1503.8202 0.2138 1515.7197 0.8723 1517.8352 1.3824 1529.1865 6.5876 1539.8078 5.2079 1724.3131 7.9535 2069.8693 38.3843 3043.3208 30.0429 3058.9604 14.0607 3111.7734 20.8589 3120.1891 12.4579 3123.5444 1.8003 3128.2141 40.9844 3131.0463 38.4592 3132.4920 23.4205 3139.7249 7.6704 3169.0965 9.7288 3207.0522 5.7319 3243.1328 17.3044 > 3.06545 GHz 1.30370 GHz 1.17615 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$