Pentanoic acid, 2-(2,2-dimethylpropyl)-4,4-dimethyl- NIST 07061302323D 1 1.00000 -622.20295 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 38 37 0 0 0 0 0 0 0 0999 V2000 -0.1031 0.9198 0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 -0.2426 1.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5778 -1.5933 1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6841 -1.7581 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0541 -1.3086 0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8043 1.8913 0.8262 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0764 0.8265 0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 -0.9756 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7481 -3.2606 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 -0.4006 3.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7619 0.7618 4.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5455 1.9470 3.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6007 1.2604 4.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5745 0.1935 5.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 0.0126 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7559 -2.3531 1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3905 -1.8644 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3006 -1.8209 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8459 -1.5422 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 -0.2288 0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 -0.0061 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 -1.2397 -1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3941 0.1071 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1022 -1.2166 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7831 -3.6242 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 -3.4484 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0157 -3.8637 0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5645 -0.6635 2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2532 -1.2861 3.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 1.6211 3.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7574 2.6888 4.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 2.4582 2.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2018 0.4355 5.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1792 1.7527 3.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4576 1.9898 5.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -0.6250 5.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.9710 6.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5456 -0.1944 4.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 9 1 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 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. > 2013-07-06 > 30667-81-3 > Pentanoic acid, 2-(2,2-dimethylpropyl)-4,4-dimethyl- Valeric acid, 4,4-dimethyl-2-neopentyl- Valeric acid, α-(β,β-dimethylpropyl)-γ,γ-dimethyl- Dineopentylacetic acid > B3LYP/6-31G* > 3.9283 debye > -622.202949608 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 20.7976 1.1210 42.8051 1.0154 70.6390 0.9958 85.9801 12.0579 104.3038 0.5843 129.7356 6.5418 167.5777 0.6621 214.9893 0.1247 229.5018 0.5044 230.6541 0.7487 236.8511 0.0291 253.7006 1.7408 273.7682 0.1290 280.0541 0.2292 298.3176 0.1980 300.7717 0.2546 316.1984 3.6814 343.6070 0.8804 349.7424 0.7123 373.4523 1.5208 397.3795 1.0275 412.7138 0.2030 416.6220 0.1702 426.6842 8.7971 482.6527 127.9303 501.0916 0.1357 537.0042 3.2226 548.4491 3.7103 597.5347 1.5573 723.5584 0.4503 761.0918 1.6018 771.2668 0.9454 792.8024 6.8145 872.2548 0.9011 910.6602 1.0577 933.7431 0.9669 935.4252 7.8207 946.8981 1.0879 950.5301 0.1395 961.4860 0.3094 968.0370 7.2266 974.9279 0.0395 976.0441 0.0502 1026.0338 4.1279 1045.7919 1.4404 1059.5902 0.9558 1072.8431 6.7686 1078.2203 0.8352 1100.5957 1.9962 1166.0653 7.8034 1179.7725 0.3742 1232.5545 23.9802 1233.2209 6.2173 1249.0445 7.2420 1278.6924 27.2715 1286.4801 3.9996 1304.7516 15.3452 1307.3304 58.1132 1333.7750 195.2968 1351.7433 1.4312 1388.6264 4.4771 1391.4687 4.2704 1413.7611 22.9824 1429.9991 6.2321 1430.6284 4.2304 1434.1417 1.9608 1434.7320 18.2579 1462.5077 11.6286 1466.5026 1.5226 1500.2749 0.8373 1509.3773 0.0133 1512.3386 0.0074 1513.7799 0.1644 1517.8834 0.1477 1521.4926 1.0784 1521.7801 0.8539 1522.1283 1.3092 1539.6699 2.3482 1540.9142 11.4718 1543.2043 1.5291 1544.2710 4.2003 1552.5767 17.4596 1553.7714 16.2358 1854.6197 174.9448 2996.9697 6.2156 3005.5913 55.1310 3034.7798 20.2004 3035.1360 34.6084 3040.4383 9.3731 3040.8307 44.1704 3046.1286 6.0980 3049.5036 17.2093 3050.0644 20.7208 3055.3578 41.2843 3098.7869 10.9851 3099.2295 11.4948 3101.4921 14.5072 3102.0148 12.7002 3102.8535 25.8411 3103.7595 39.7536 3110.5945 85.3838 3111.2585 66.7865 3117.7062 30.0952 3121.5660 28.7426 3128.2091 9.4279 3142.3888 18.0844 3145.1412 16.7323 3725.7657 15.2493 > 1.09410 GHz 0.38516 GHz 0.34791 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$