Heptane, 1-chloro- NIST 11121313213D 1 1.00000 -735.99516 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 22 0 0 0 0 0 0 0 0999 V2000 -0.0377 -0.1038 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2599 0.7107 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0222 2.2263 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 3.0486 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0767 4.5645 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3815 5.3765 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1113 6.8749 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6549 7.8429 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 -1.1806 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6463 0.1200 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6467 0.1202 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8626 0.4392 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8631 0.4390 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4184 2.4978 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4180 2.4980 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9203 2.7781 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 2.7779 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4749 4.8363 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4745 4.8365 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 5.1190 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 5.1188 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5582 7.1881 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5577 7.1883 -0.8880 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 4 5 1 0 5 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 3 15 1 0 4 16 1 0 4 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 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2013-11-12 > 629-06-1 > Heptane, 1-chloro- 1-Chloroheptane Heptyl chloride n-Heptyl chloride > B3LYP/6-31G* > 2.5324 debye > -735.995160559 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 48.3960 0.7269 72.9432 0.8044 73.3449 0.7999 113.2889 0.4518 141.3641 0.1334 167.0564 0.2527 180.2348 1.4462 242.7286 0.6718 253.7326 0.0012 329.4736 2.0890 437.5681 4.2621 472.9876 0.6499 732.6588 52.5921 739.9942 4.5774 749.5257 0.4283 776.5579 1.5613 840.5053 0.0138 906.8600 1.4411 932.1758 0.6569 1005.0884 2.8020 1026.7873 0.0001 1033.2389 0.8545 1057.0638 1.5052 1070.8598 1.1458 1078.9509 2.0376 1125.5585 0.7323 1146.1071 1.9736 1230.1588 0.0196 1254.5082 8.4297 1276.2220 0.2257 1305.0420 6.1625 1320.3357 0.7321 1339.8637 0.0016 1351.0770 0.2808 1353.3526 23.7054 1353.8311 0.2563 1394.6195 6.3158 1421.4142 4.0838 1428.7613 0.7859 1445.4967 1.0094 1514.1353 0.1947 1515.0281 0.1499 1518.2722 0.7768 1520.5978 0.2765 1529.0945 1.4580 1531.7256 5.9961 1538.2281 0.0353 1544.4271 4.9512 3013.6505 1.8722 3016.9441 0.7934 3023.5849 8.4137 3030.6177 91.8866 3035.5875 0.5434 3042.7202 41.0800 3043.6379 0.8048 3054.6652 24.9289 3058.5651 0.0077 3073.8025 73.0091 3096.3577 38.3629 3099.3436 25.8925 3107.1599 69.8636 3112.7129 42.9843 3157.6733 19.6742 > 10.71458 GHz 0.35311 GHz 0.34699 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$