NIST 07071507113D 1 1.00000 -581.67587 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 33 33 0 0 1 0 0 0 0 0999 V2000 1.2684 3.5284 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7937 3.5305 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2257 2.8309 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6817 1.3847 -1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1727 1.3057 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 2.1024 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9143 1.3740 1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 3.5959 -2.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 5.0559 -2.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 2.9110 -3.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3740 0.6588 -0.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 -0.3004 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8851 -0.9293 0.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0132 4.0393 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7961 4.1114 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1773 4.5550 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2695 3.0050 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3236 2.7541 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9063 0.8740 -2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6745 1.6902 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8844 0.2506 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 2.1981 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4544 0.3785 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 1.9364 2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9768 1.2373 1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7450 3.6165 -2.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1163 5.5494 -3.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8353 5.6420 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4086 5.1077 -2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1657 3.5058 -4.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9815 1.9118 -4.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4897 2.8144 -3.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3275 -0.4489 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 1 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 8 1 0 0 0 0 3 2 1 0 0 0 0 3 18 1 1 0 0 0 4 3 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 6 0 0 0 5 4 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 5 1 0 0 0 0 6 22 1 6 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 33 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. > 2015-07-07 > 2230-90-2 > B3LYP/6-31G* > 4.2758 debye > -581.675868595 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 19.6285 0.0604 31.6506 0.2247 78.6094 1.1212 110.9160 1.1083 140.8950 16.2877 150.1170 0.2292 190.0575 0.2716 219.2749 0.5807 227.2353 0.3406 235.3862 0.0295 298.4050 0.9245 313.5364 0.6482 322.6692 0.6299 366.6144 0.2285 380.2219 0.0834 389.0421 0.4920 413.3671 0.2800 437.6125 0.1138 469.3536 1.2916 544.3053 1.6661 590.9935 2.5909 646.1291 10.6636 734.5875 4.3022 758.7739 1.1858 821.5880 3.7528 846.1126 2.8386 864.0710 2.4623 894.8960 5.1159 933.0698 1.8509 939.7049 1.9755 973.2561 1.5711 976.6879 0.8663 987.7017 6.4032 1007.3109 33.5511 1016.2441 14.1471 1037.5865 12.3178 1040.3331 0.8322 1074.2083 0.4773 1091.2138 5.3925 1110.3782 0.9152 1141.9102 59.4911 1156.5457 16.9414 1170.7444 125.6438 1190.5124 5.4258 1197.9695 3.1991 1214.2921 243.9935 1248.0851 2.1001 1297.2985 3.6680 1315.0310 4.6685 1335.4726 4.9237 1347.9357 7.1512 1366.1829 4.4978 1374.5848 2.2545 1379.2059 8.7056 1389.3568 5.6301 1404.6733 9.4399 1413.3548 1.9762 1415.3044 0.9441 1419.9274 9.6507 1432.4134 1.9730 1446.8698 5.2923 1452.7485 7.6722 1462.5169 6.8414 1505.6707 4.9728 1515.9210 1.7807 1518.0766 1.1491 1524.1302 2.3326 1532.6589 4.6110 1534.6494 11.6174 1536.7628 2.8617 1540.6917 12.6014 1552.6546 7.5598 1864.1876 464.3488 2969.2477 61.6936 3012.6451 5.7975 3016.8497 32.3157 3031.5397 11.0852 3033.9762 22.8654 3040.3201 12.0203 3042.9732 31.6410 3047.4964 14.7728 3051.1490 76.6633 3062.7564 38.4883 3064.4954 34.8517 3077.9850 39.7544 3081.2466 32.8704 3102.6871 1.2240 3104.7371 44.8456 3104.9921 30.5720 3110.3687 69.7714 3118.6236 49.1779 3129.1426 30.8517 3147.8470 19.9031 > 0.89658 GHz 0.62873 GHz 0.44691 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$