NIST 08031214523D 1 1.00000 -662.46528 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 42 43 0 0 0 0 0 0 0 0999 V2000 -0.1395 1.0621 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0204 -0.4606 -1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -0.8981 -1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 1.6989 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1477 1.2452 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 -0.3133 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6632 -0.8375 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3822 -0.3163 1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3452 1.2259 1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8808 1.7184 1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -0.8807 -2.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1025 1.4732 1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 1.8975 -1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0478 1.7658 2.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 2.5674 2.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5162 1.3803 3.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 1.3349 -1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 1.4553 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 -0.8970 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 -1.9971 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8988 -0.5842 -2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6405 2.7856 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7098 -0.6696 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6475 -1.9358 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2265 -0.5549 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4231 -0.6635 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8937 -0.7441 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9012 1.6154 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.8158 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3368 1.3490 2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6456 -1.8470 -2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1602 1.7361 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 2.0992 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0646 0.4323 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8282 2.9887 -1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8712 1.5856 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3205 1.6658 -2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6290 2.9670 3.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5081 2.8563 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 1.6999 4.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5323 0.2933 4.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1115 1.8363 4.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 5 10 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 6 5 1 0 2 11 1 0 4 12 1 0 2 1 1 0 5 13 1 0 1 4 1 0 9 14 1 0 3 2 1 0 14 15 2 0 6 3 1 0 14 16 1 0 1 17 1 0 1 18 1 0 2 19 1 0 3 20 1 0 3 21 1 0 4 22 1 0 6 23 1 0 7 24 1 0 7 25 1 0 8 26 1 0 8 27 1 0 9 28 1 0 10 29 1 0 10 30 1 0 11 31 1 0 12 32 1 0 12 33 1 0 12 34 1 0 13 35 1 0 13 36 1 0 13 37 1 0 15 38 1 0 15 39 1 0 16 40 1 0 16 41 1 0 16 42 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. > 2012-08-03 > 53643-07-5 > B3LYP/6-31G* > 1.5162 debye > -662.465277261 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 23.3050 0.1024 60.9847 0.2671 113.9734 0.3930 129.2707 0.3654 138.2559 0.2337 151.8505 0.3088 177.1800 0.1869 208.7819 0.0356 211.3200 0.0642 230.9024 0.6696 264.6574 1.9558 278.7426 1.1418 289.7784 18.0838 294.0050 13.5522 309.9318 78.6621 328.4100 5.4978 349.0051 1.4210 379.0808 2.3140 408.0138 4.5715 413.1463 2.1382 448.1956 2.1721 471.4400 2.2165 492.0853 1.7401 503.4694 0.5439 526.2572 1.4115 535.2170 2.6557 559.0648 6.0906 583.6355 1.2628 651.0686 1.3012 694.5672 0.9835 742.5149 0.2123 795.3965 1.9058 833.5687 0.9067 867.0261 0.2959 871.6012 5.5907 880.3276 0.7059 891.3455 7.7935 924.7028 36.9013 936.9235 5.5985 948.8567 3.8631 962.6215 0.5754 978.7256 0.7805 997.9679 1.5942 1009.7284 5.1148 1019.0730 0.9545 1029.9415 0.6633 1041.4033 18.4554 1061.1048 32.7823 1065.9320 6.1617 1073.2830 17.7009 1082.2318 12.8959 1096.7698 1.0659 1109.0081 28.7462 1118.7693 9.4766 1129.9229 2.7652 1161.4881 15.2665 1179.9184 0.1567 1196.7201 12.0684 1214.7015 3.2318 1224.0421 3.0951 1248.9081 18.4269 1269.4133 9.5149 1296.0143 9.1191 1301.7565 3.5706 1312.5307 1.1170 1324.0494 1.8733 1332.1160 8.8423 1342.4596 4.9499 1344.9521 10.2808 1370.0160 1.9405 1378.7809 0.8340 1385.7008 5.6323 1393.9618 0.0893 1396.9529 0.0572 1410.0278 2.3662 1414.3823 14.2129 1417.7571 17.5202 1441.2536 15.3355 1443.8894 4.8300 1447.5568 6.2393 1461.9640 5.7919 1479.7535 0.1327 1510.2071 2.7973 1511.0819 3.2229 1516.5847 3.5433 1519.2042 1.1365 1524.4223 2.8718 1528.5928 10.8446 1532.4570 4.2484 1535.0712 2.0488 1539.9999 3.0897 1543.2008 4.0440 1554.5295 4.4996 1727.3067 16.6898 2968.9640 36.8702 2988.5451 22.3424 3013.4824 52.5418 3014.6809 7.8711 3026.5869 12.5418 3032.7348 61.9483 3035.5395 11.0576 3042.3232 24.0964 3045.9809 9.1869 3050.5867 18.9348 3056.5774 15.2685 3062.3490 30.7537 3063.6540 22.1857 3072.6718 40.0781 3077.4918 39.5384 3087.6472 47.0989 3091.4249 4.1951 3093.6257 85.9863 3109.0861 45.6276 3124.5315 49.5167 3125.6254 12.4613 3126.9643 34.4532 3146.1747 33.9718 3153.1286 14.2789 3227.9152 24.6790 3734.5104 6.9965 > 1.07529 GHz 0.29960 GHz 0.27788 GHz > Gaussian 09, Revision C.01 > Jeffrey Qiu $$$$