NIST 08081310253D 1 1.00000 -582.90720 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 35 34 0 0 0 0 0 0 0 0999 V2000 2.5706 0.5128 -1.4961 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0498 0.1216 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8450 -2.6208 1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7424 -1.6205 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7731 1.3787 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5367 2.2827 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2943 1.5852 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0554 2.4913 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1928 1.8515 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7719 0.6936 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5103 -0.8786 0.3093 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9429 -0.6680 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5759 -2.3498 -1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7347 -3.2479 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -3.2703 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9175 -2.0980 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6424 1.9064 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0390 1.0272 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5976 0.4933 1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3158 2.6447 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 3.1775 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 1.2265 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 0.6879 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 2.8315 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3032 3.3976 -0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9707 2.6141 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 1.4974 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 -0.1331 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 1.0110 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8700 0.0578 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8673 -1.2435 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0040 -0.1304 0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 -2.9831 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 -1.6437 -2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4440 -2.9950 -1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 10 1 0 2 11 1 0 3 4 1 0 3 14 1 0 3 15 1 0 3 16 1 0 4 11 1 0 4 12 1 0 4 13 1 0 5 6 1 0 5 17 1 0 5 18 1 0 5 19 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 22 1 0 7 23 1 0 8 9 1 0 8 24 1 0 8 25 1 0 9 10 1 0 9 26 1 0 9 27 1 0 10 28 1 0 10 29 1 0 12 30 1 0 12 31 1 0 12 32 1 0 13 33 1 0 13 34 1 0 13 35 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. > 2013-08-08 > 41084-78-0 > B3LYP/6-31G* > 1.6819 debye > -582.907199608 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.6671 0.0619 32.9107 0.1019 57.4836 0.1539 71.8984 0.1618 91.9676 3.4547 110.1705 0.4622 117.1473 0.1292 139.9370 0.5113 194.7948 0.2579 207.4742 0.0151 225.4313 1.3875 242.4793 5.7947 255.5739 0.0177 258.9409 0.1714 269.8328 0.0160 322.5275 8.3089 337.1010 0.5065 348.9506 1.6653 401.2341 0.5792 428.4222 2.4991 454.4683 2.1690 466.2034 2.1494 487.2218 0.0615 584.2488 4.7105 717.3564 2.6588 739.2557 2.6966 756.9837 6.2566 775.4567 9.2590 806.3623 2.3995 859.5379 20.3187 901.7435 2.0751 912.8501 3.6257 934.9636 0.3543 935.4026 0.1029 946.5202 1.2706 964.0973 10.5071 981.5844 0.2161 1019.8025 4.4709 1050.3806 0.7974 1066.2959 0.3629 1071.8759 1.2516 1073.3361 1.3405 1089.1049 4.9028 1139.5744 1.4447 1151.5766 23.7266 1198.4329 527.8475 1221.1522 3.4235 1244.2494 13.3094 1268.3779 24.8822 1282.0760 16.0697 1294.8792 18.5844 1304.7052 4.9530 1328.2985 31.1268 1340.1181 10.1667 1349.0232 8.9682 1364.6466 47.1611 1397.2379 0.2069 1424.3287 16.7413 1424.9143 18.8195 1428.1372 1.5487 1429.1947 50.1129 1443.2882 1.3122 1452.3955 17.5665 1492.3334 8.3420 1501.2795 0.4887 1514.2324 2.3660 1517.8111 1.5472 1518.0974 1.5796 1520.5802 0.6660 1522.1631 6.9732 1525.7803 10.2433 1530.6404 0.3179 1531.1322 5.8848 1534.6139 1.0874 1542.5577 3.3905 1555.9688 10.5998 1808.0851 181.5492 3013.8414 0.1234 3018.6574 10.5908 3028.3461 76.7223 3036.6125 1.9834 3042.0844 36.8789 3045.6756 3.9962 3049.3084 7.2799 3056.1087 8.4947 3057.3155 24.0769 3058.6901 5.0782 3064.7957 22.3435 3071.7991 76.4121 3078.3256 20.4418 3099.1874 40.5052 3106.7286 66.7953 3111.4750 45.9550 3118.4164 8.5698 3120.2340 16.8972 3133.6605 30.8333 3133.7575 48.8769 3169.1155 0.8096 3172.0009 13.9965 > 1.77607 GHz 0.23833 GHz 0.22574 GHz > Gaussian 09, Revision D.01 > Niranjan Ravi $$$$