NIST 07021513133D 1 1.00000 -856.85635 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 54 53 0 0 0 0 0 0 0 0999 V2000 0.8444 0.6301 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 1.8066 0.1053 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 0.0989 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 -0.2733 0.2766 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5995 -1.6896 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9384 -2.3833 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7894 -3.8802 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 -4.7391 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1686 -6.2353 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5183 -6.9711 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3694 -8.4975 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7051 -9.2477 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5446 -10.7734 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8744 -11.5360 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7016 -13.0603 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0260 -13.8334 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8432 -15.3565 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1632 -16.1371 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9751 -17.6595 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2967 -18.4338 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 0.9512 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5322 -0.4976 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -0.5407 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8681 -1.9733 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 -1.9842 -0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6399 -2.0964 -0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3441 -1.9968 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1963 -4.2717 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 -4.3451 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 -6.5177 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 -6.5833 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 -6.6676 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0311 -6.6463 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7297 -8.7985 0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8365 -8.8098 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3429 -8.9499 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2413 -8.9364 0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9155 -11.0705 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9946 -11.0798 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5025 -11.2414 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4270 -11.2321 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 -13.3544 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1394 -13.3603 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6479 -13.5407 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5896 -13.5362 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2246 -15.6487 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2736 -15.6510 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7825 -15.8463 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 -15.8457 0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3587 -17.9507 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4031 -17.9500 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1274 -19.5167 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9206 -18.1900 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8760 -18.1920 0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 3 21 1 0 3 22 1 0 3 23 1 0 5 24 1 0 5 25 1 0 6 26 1 0 6 27 1 0 7 28 1 0 8 29 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 11 34 1 0 11 35 1 0 12 36 1 0 12 37 1 0 13 38 1 0 13 39 1 0 14 40 1 0 14 41 1 0 15 42 1 0 15 43 1 0 16 44 1 0 16 45 1 0 17 46 1 0 17 47 1 0 18 48 1 0 18 49 1 0 19 50 1 0 19 51 1 0 20 52 1 0 20 53 1 0 20 54 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 > R86677 > B3LYP/6-31G* > 4.7310 debye > -856.856346090 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 11.0387 0.0633 14.6630 0.3225 22.6197 0.1478 33.2495 3.6339 38.1936 0.9074 46.3405 0.6023 48.3081 0.6300 65.4740 0.2611 70.4772 0.4605 75.1055 0.0750 94.8250 0.0347 100.8445 0.0374 110.2423 0.0126 138.4822 0.0932 141.2573 0.7803 143.8781 0.5834 157.0077 0.9568 163.0561 0.1065 168.9850 0.0636 170.3543 0.0524 174.8661 0.1116 185.6280 2.6485 252.2272 1.2866 253.3826 0.1625 256.7112 0.1506 301.1065 1.2843 328.6414 0.0781 336.1242 1.1940 381.8769 0.3027 426.7627 0.7797 459.1536 0.5086 487.2398 0.9263 507.9348 1.1949 513.9504 0.0878 560.0073 2.7136 574.1883 5.9859 605.1357 19.9231 738.3366 0.5252 738.5215 6.1153 741.0266 2.0940 750.0386 0.1406 768.4913 0.5335 788.7742 0.4669 809.6990 0.5698 824.3239 4.9808 840.2323 0.4064 859.8060 0.5887 905.3800 1.4826 907.4012 0.2893 958.3058 0.7165 984.7905 0.2149 991.6195 0.8780 1000.7736 1.3064 1012.0608 30.0602 1016.3514 5.4620 1018.0323 30.8288 1023.0248 7.1158 1043.0749 1.8323 1045.2887 1.0031 1059.6505 1.9923 1063.6487 0.3009 1069.4519 6.7500 1070.1929 0.2499 1073.0418 0.0059 1073.8883 0.5629 1079.3686 36.6946 1081.1206 47.2957 1092.2205 48.5474 1106.9207 0.7239 1109.5860 1.5614 1150.9229 1.6580 1185.2109 0.7712 1222.6010 0.2369 1229.6339 8.8663 1238.1462 0.7488 1248.0863 4.6120 1262.8227 0.1326 1269.9844 463.5317 1274.3419 56.2407 1292.9613 4.0396 1300.2367 1.9206 1313.4481 10.9543 1324.1058 0.7978 1325.6749 3.7045 1331.2866 0.0633 1337.0256 0.0458 1339.1210 0.6607 1345.9468 0.1037 1348.3939 0.2754 1352.5108 0.6970 1354.4946 0.1373 1356.5173 0.0639 1357.5690 0.2014 1374.5064 0.9146 1392.9134 0.1171 1406.7233 0.9213 1418.4567 1.2273 1420.8150 50.1248 1424.0984 0.0837 1426.7115 0.0465 1427.7076 0.4590 1437.8115 10.5223 1444.2723 1.0256 1498.1410 14.9413 1507.4169 1.7483 1512.8483 0.0445 1513.2743 0.1568 1514.9215 2.2497 1515.2139 1.3974 1515.8888 11.8887 1516.4085 0.0407 1517.6991 0.2980 1521.8384 0.2806 1527.4443 0.4928 1531.1242 5.7082 1533.3631 0.2861 1538.7030 1.1305 1542.0270 2.6468 1542.9388 0.1051 1545.7787 5.4617 1754.3562 1.5488 1854.0686 375.0065 3007.5511 13.9174 3009.4928 0.3698 3010.1157 1.3876 3011.7142 0.4139 3012.1071 2.3546 3014.1590 2.0050 3015.6299 4.6267 3020.2855 0.1392 3024.8854 10.2399 3028.2964 3.7284 3029.6078 255.1562 3029.9887 9.2958 3030.8726 11.8997 3033.1464 8.1477 3034.7020 17.5284 3037.2279 4.9165 3041.3922 43.6730 3043.2491 2.2383 3045.6489 29.6178 3050.6036 5.5268 3055.4105 4.5700 3062.0767 2.2580 3064.8370 5.9381 3069.3252 3.9799 3075.6522 91.1528 3079.6163 2.3052 3080.6620 236.1755 3102.7628 21.0806 3105.7203 69.7496 3110.4917 45.6029 3124.2615 10.7397 3126.3474 1.4918 3133.2301 62.9456 3183.3109 8.3033 > 3.10231 GHz 0.03560 GHz 0.03538 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$