NIST 07021513073D 1 1.00000 -774.86781 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 43 42 0 0 0 0 0 0 0 0999 V2000 121.1771 32.4447 -0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 119.9350 31.8345 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 122.2354 31.7614 -0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 118.8557 32.8897 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 119.7948 30.6498 0.2166 O 0 0 0 0 0 0 0 0 0 0 0 0 123.5502 32.3235 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 122.0802 30.8970 -1.5124 O 0 0 0 0 0 0 0 0 0 0 0 0 117.4874 32.3276 0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 124.7640 31.7441 -0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 116.4074 33.4130 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 126.0903 32.3111 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 115.0303 32.8671 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 127.3174 31.7352 -1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 113.9479 33.9502 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 128.6480 32.2975 -0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 112.5758 33.3995 1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 129.8689 31.7158 -1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 119.1892 33.6635 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 118.8160 33.3873 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 123.5069 33.4169 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 123.6053 32.1287 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 117.1937 31.5595 -0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 117.5733 31.8117 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 124.7562 30.6522 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 124.6682 31.9446 -2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 116.7161 34.1814 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 116.3275 33.9265 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 126.0883 33.4064 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 126.1746 32.1119 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 114.7178 32.1031 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 115.1111 32.3497 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 127.3198 30.6405 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 127.2338 31.9336 -2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 114.2626 34.7140 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 113.8668 34.4657 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 128.6454 33.3915 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 128.7301 32.1002 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 111.8251 34.1961 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 112.2202 32.6553 0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 112.6159 32.9122 2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 130.8023 32.1367 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 129.9182 30.6266 -1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 129.8329 31.9271 -2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 2 5 2 0 3 6 1 0 3 7 2 0 4 8 1 0 6 9 1 0 8 10 1 0 9 11 1 0 10 12 1 0 11 13 1 0 12 14 1 0 13 15 1 0 14 16 1 0 15 17 1 0 4 18 1 0 4 19 1 0 6 20 1 0 6 21 1 0 8 22 1 0 8 23 1 0 9 24 1 0 9 25 1 0 10 26 1 0 10 27 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 13 32 1 0 13 33 1 0 14 34 1 0 14 35 1 0 15 36 1 0 15 37 1 0 16 38 1 0 16 39 1 0 16 40 1 0 17 41 1 0 17 42 1 0 17 43 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. > 2015-07-02 > 626-27-7 > B3LYP/6-31G* > 3.5630 debye > -774.867805233 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 2.9699 0.2118 16.3948 0.0589 25.7406 0.3253 45.3553 0.4303 47.9279 0.4156 52.9595 0.9714 65.8277 0.4966 74.6563 0.6235 88.4313 0.2831 102.5604 0.8639 126.3900 0.2393 130.2647 0.2516 131.9196 0.3387 154.1006 0.1842 154.6836 0.5418 161.8548 0.0001 190.3351 5.1208 235.7821 0.1298 248.8451 0.0171 253.8990 0.0128 255.1101 2.0876 320.2347 0.4308 350.6716 1.3915 433.2679 0.0835 440.8499 11.9564 459.7353 0.2340 484.2267 3.0952 537.2456 0.0971 565.0882 16.9168 642.0554 7.4204 734.1692 0.2811 737.3596 9.6452 742.6420 4.5054 751.2762 1.9024 758.9753 2.1675 808.8718 8.6786 810.4000 1.2728 870.8719 9.9500 896.8951 21.7534 902.3882 0.6339 905.7353 1.6998 908.3396 0.8953 919.3629 19.6682 1008.5750 7.9477 1010.5872 1.0689 1020.9408 0.2134 1022.1342 8.3596 1047.3985 1.6085 1049.3606 193.8278 1067.1714 4.6894 1067.7463 122.9224 1074.2246 230.3408 1077.1608 6.4276 1089.0307 867.8554 1133.1896 0.8599 1145.5089 14.8515 1147.0597 12.9668 1150.0680 0.0966 1161.3960 0.3291 1234.5346 0.1349 1235.1532 0.0207 1267.8216 20.2646 1272.3976 0.1224 1288.4041 0.1518 1289.2053 0.0561 1329.9289 47.8616 1332.2300 3.3433 1332.7315 30.8872 1336.6784 0.2306 1345.4895 0.0181 1347.0816 0.0197 1350.4871 0.5366 1351.7976 0.4694 1388.5688 28.1383 1392.7715 0.7713 1422.2852 28.8045 1424.4017 2.3683 1429.2256 6.4949 1430.9911 1.7017 1441.2403 1.3595 1442.4652 1.3096 1485.6830 10.5856 1485.8474 14.8777 1514.0930 0.2791 1514.8033 0.2398 1514.9818 0.1004 1515.7560 0.1049 1523.0096 2.5142 1523.4781 2.5148 1529.7405 5.9041 1530.6893 5.9171 1534.0758 0.2337 1534.6221 0.2239 1542.5311 4.8276 1543.2674 4.8643 1837.7723 96.9890 1905.1046 263.3876 3011.4106 3.9104 3012.2760 3.9837 3016.7513 6.4557 3017.6276 6.8805 3027.4515 62.5992 3028.1126 66.0640 3034.4364 1.9669 3035.0442 1.8701 3039.4896 13.8901 3039.9716 5.9008 3042.2158 39.0860 3042.3187 30.3202 3046.0253 1.8446 3046.8836 1.8686 3054.9656 36.8330 3055.8073 38.4899 3066.8947 38.1138 3067.2860 34.4615 3071.4302 17.1225 3071.5441 9.9665 3098.6366 40.4815 3099.1479 44.3958 3107.0672 71.1871 3107.3099 75.3798 3111.9628 39.2000 3111.9797 48.2015 > 2.51083 GHz 0.07944 GHz 0.07806 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$