Benzeneacetic acid, α-cyclopentyl- NIST 11071316233D 1 1.00000 -655.48481 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 32 0 0 0 0 0 0 0 0999 V2000 1.8367 -2.4611 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 -1.5212 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 -0.4499 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2775 -0.9389 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4164 -1.9219 -1.6456 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 -3.5695 -0.5462 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 -0.4026 1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 0.5060 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3972 -0.1266 2.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3835 -2.0072 1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 0.5775 1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1738 1.4853 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9175 0.0141 2.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 -1.3083 1.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2107 1.5263 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6037 -2.1607 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5413 -0.2847 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3134 -2.5900 -2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3028 -1.1411 2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 0.4753 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8771 0.8354 2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9573 -0.6999 3.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7160 -2.4064 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9878 -2.8538 1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0561 0.5962 2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1354 2.2172 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 0.2035 3.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2836 0.8678 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3889 -1.1048 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8863 -1.9503 2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 2.2896 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 6 2 0 2 3 1 0 2 4 1 0 4 9 1 0 9 13 1 0 13 14 1 0 14 10 1 0 4 10 1 0 3 7 1 0 7 11 2 0 11 15 1 0 15 12 2 0 12 8 1 0 3 8 2 0 2 16 1 0 4 17 1 0 5 18 1 0 7 19 1 0 8 20 1 0 9 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 11 25 1 0 12 26 1 0 13 27 1 0 13 28 1 0 14 29 1 0 14 30 1 0 15 31 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. > 2013-11-07 > 3900-93-4 > Benzeneacetic acid, α-cyclopentyl- Cyclopentaneacetic acid, α-phenyl- 2-Cyclopentyl-2-phenylacetic acid 2-Cyclopentylbenzeneacetic acid > B3LYP/6-31G* > 1.7902 debye > -655.484811760 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 39.2655 0.2292 42.0234 0.1744 48.1784 0.3387 62.9272 0.0904 81.0367 0.0323 117.1454 0.0759 128.4443 0.0127 201.9654 0.1372 236.9843 0.5581 286.6008 0.3528 304.2604 1.2598 353.0943 1.0036 419.0816 0.0216 440.8028 0.7047 511.6088 1.6736 540.5231 7.9239 615.0022 8.2670 626.4363 46.9033 635.2447 9.9670 647.0066 80.9334 663.1004 13.3661 715.0298 31.7928 750.1766 20.4501 773.7939 14.1352 787.6661 2.2672 834.3302 0.7394 860.4806 0.1667 874.2694 1.9206 888.8206 1.8597 898.7677 3.1791 903.7249 2.1493 936.1879 4.0631 969.1088 2.2953 969.5620 0.0359 984.4860 0.0576 996.0999 0.2742 1005.7779 1.3451 1018.5597 0.9686 1050.9349 0.0605 1061.4681 2.9978 1094.7789 2.4248 1105.9199 17.4441 1116.5492 4.4842 1173.4791 115.0709 1193.6738 0.0227 1203.7254 59.7415 1215.6823 12.2412 1220.6267 0.2168 1227.3902 14.6488 1234.1555 3.5388 1281.9246 3.1602 1286.9743 0.2852 1310.2551 3.3473 1317.6503 0.7666 1342.1820 0.9871 1356.8707 4.5761 1362.3363 0.3451 1363.1284 1.4707 1364.3906 11.4193 1372.8211 15.9362 1388.8754 0.4486 1409.7120 1.7099 1502.9339 5.2856 1517.0408 0.1217 1526.8332 1.3028 1527.3442 2.1023 1545.1640 14.7685 1550.7471 0.1236 1643.1416 1.6033 1662.1512 5.7724 1844.3705 286.6471 3029.2903 15.2961 3039.4208 16.3920 3050.2046 3.7753 3053.6085 39.9697 3068.4131 53.6252 3080.5746 15.6484 3088.9749 20.1858 3102.2271 8.8027 3110.6501 30.3255 3116.9658 73.8367 3179.0772 4.0445 3185.8286 1.7563 3195.8667 29.3033 3207.3005 30.5545 3216.0588 6.4085 3680.4004 53.0094 > 0.84664 GHz 0.43093 GHz 0.34028 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$