Propane, 2-isocyano-2-methyl- NIST 07301310173D 1 1.00000 -250.66616 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 15 14 0 0 0 0 0 0 0 0999 V2000 1.9904 0.9263 0.0495 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5493 1.0037 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0068 0.3252 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 2.4906 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0698 0.2720 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1663 0.8623 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1010 0.3704 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2983 -0.7249 1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 0.8284 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9403 2.5806 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5695 2.9788 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5146 3.0151 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 0.7388 -2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 -0.7779 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 0.3129 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 6 3 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 3 9 1 0 0 0 4 10 1 0 0 0 4 11 1 0 0 0 4 12 1 0 0 0 5 13 1 0 0 0 5 14 1 0 0 0 5 15 1 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. > 2013-07-30 > 7188-38-7 > Propane, 2-isocyano-2-methyl- > B3LYP/6-31G* > 3.7880 debye > -250.666158512 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 170.8898 2.2061 171.3323 2.1972 212.8102 0.0039 268.0414 0.0407 272.8365 0.0448 351.3715 0.0243 353.3125 0.0263 392.0066 0.7579 513.1341 3.3602 513.5078 3.3789 703.4591 4.2786 877.6379 4.5074 936.3071 0.1935 937.3245 0.1917 983.2362 0.0000 1068.5346 0.8665 1069.6808 0.8727 1255.6087 45.9428 1263.1729 13.9396 1263.5092 13.9988 1426.3288 6.5633 1427.3944 6.6446 1457.2694 2.2581 1502.5851 0.0008 1514.7355 0.1299 1515.1187 0.1547 1526.8664 5.1646 1527.4545 5.1412 1546.0192 7.3020 2219.0559 132.8807 3058.7892 15.7719 3059.0187 15.8060 3066.2370 10.8769 3132.3297 1.5627 3132.6175 2.0021 3137.9399 0.1299 3140.3057 50.9253 3142.0307 32.2236 3142.2732 32.1961 > 4.48841 GHz 2.90951 GHz 2.90894 GHz > Gaussian 09, Revision D.01 > Jennifer Skerritt $$$$