Benzeneacetic acid, α-methyl-, (R)- NIST 07301310173D 1 1.00000 -499.43810 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 21 0 0 0 0 0 0 0 0999 V2000 6.2827 1.8868 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8424 0.6439 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8968 2.0621 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0765 0.9871 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0278 -0.4493 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5917 -2.4146 1.5493 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5746 -1.7738 1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 -0.2579 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6386 -1.8112 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1564 -0.9986 2.4897 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3514 -2.4417 -0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9290 2.7209 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9224 0.5201 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4618 3.0316 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9978 1.1127 -0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 -1.0943 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8168 -2.4794 0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3703 -0.4934 2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7605 -3.4178 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6512 -2.5623 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1828 -1.8154 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 12 1 0 0 0 2 5 2 0 0 0 2 13 1 0 0 0 3 14 1 0 0 0 4 3 1 0 0 0 4 15 1 0 0 0 5 8 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 4 2 0 0 0 8 16 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 10 18 1 0 0 0 11 19 1 0 0 0 11 20 1 0 0 0 11 21 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 > 7782-26-5 > Benzeneacetic acid, α-methyl-, (R)- > B3LYP/6-31G* > 4.5765 debye > -499.438098181 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 32.2218 1.1643 41.0208 5.6828 98.6255 0.6857 190.8780 0.6230 218.4290 0.5703 247.9144 8.7959 296.3285 0.1739 359.5230 6.8094 416.1071 0.1518 461.4657 4.9753 497.8249 33.3977 556.5749 14.9220 570.3916 44.9143 619.7378 8.6168 637.3642 1.3438 713.9450 17.5652 723.5120 10.3220 774.4637 22.8868 809.7262 1.3626 854.0323 10.3405 864.6210 0.3055 931.3564 1.1186 973.4190 0.1349 1001.3950 0.1325 1013.9603 3.1025 1019.6634 3.9836 1058.9806 2.1599 1091.8288 5.3471 1101.0530 9.6312 1127.3274 5.4820 1193.7253 14.8118 1195.3459 4.9528 1216.8940 0.4705 1228.5641 0.1168 1293.6797 19.2580 1321.1325 144.1139 1358.6314 213.4995 1364.3582 0.2474 1382.4814 2.0227 1439.0026 7.5612 1501.3452 7.8049 1520.9701 5.3155 1524.7280 5.6366 1544.9273 11.4076 1641.1785 1.7322 1662.5165 3.1986 1871.3348 301.7998 3020.2805 12.4101 3069.8197 16.4831 3138.0030 18.4820 3156.7496 14.2769 3176.7981 7.9481 3183.0658 2.6508 3193.1506 5.0833 3202.3740 28.5945 3213.5495 17.4368 3686.0125 71.8448 > 2.20663 GHz 0.70157 GHz 0.67344 GHz > Gaussian 09, Revision D.01 > Jennifer Skerritt $$$$