NIST 06171502403D 1 1.00000 -931.88463 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 54 54 0 0 0 0 0 0 0 1 V2000 6.6460 2.5431 -1.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1714 3.7776 -1.4879 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5123 2.4541 -2.6563 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1246 1.3446 -1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3344 -2.4901 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8547 -2.2782 0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3272 -1.0203 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8188 4.0027 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 5.1696 -1.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8145 5.5252 -1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 6.7104 -2.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7930 7.0651 -1.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 8.2572 -2.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2287 8.6072 -2.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8117 9.8052 -2.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2484 10.1530 -2.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8284 11.3550 -3.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2645 11.6944 -2.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7868 1.3697 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0834 0.1222 -1.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4014 0.1995 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6761 -1.0372 -1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 -3.4092 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7839 -1.6530 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 -2.5676 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3745 -3.1474 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1285 -2.2346 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2163 3.0988 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 4.2392 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 6.0372 -1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2556 4.9119 -2.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1612 4.6490 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 5.7576 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 7.5885 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2392 6.4833 -3.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 6.1877 -1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7767 7.2835 -0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 9.1357 -2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2294 8.0419 -3.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8753 7.7303 -2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 8.8160 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 10.6826 -2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 9.5983 -3.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 9.2776 -2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2794 10.3564 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1839 12.2304 -3.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7961 11.1524 -4.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6478 12.5574 -3.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9406 10.8509 -2.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3242 11.9340 -1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8551 2.2971 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 0.0977 -2.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1611 0.2317 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6410 -1.9759 -1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 2 8 1 0 5 6 1 0 6 7 1 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 4 19 1 0 19 21 2 0 21 7 1 0 7 22 2 0 22 20 1 0 4 20 2 0 5 23 1 0 5 24 1 0 5 25 1 0 6 26 1 0 6 27 1 0 8 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 18 50 1 0 19 51 1 0 20 52 1 0 21 53 1 0 22 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. > 2015-06-17 > U292201 > B3LYP/6-31G* > 4.7517 debye > -931.884633352 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.1429 0.2074 17.5791 0.5070 21.4439 0.3343 32.9917 0.1120 39.6047 0.4172 44.9790 0.3161 58.4413 0.0233 64.4071 0.3202 73.8039 1.3384 79.6224 0.0669 99.7882 0.0584 107.2487 0.3591 116.4219 0.7682 136.5340 0.6223 144.7039 1.0492 163.8724 0.3430 165.4710 0.4991 168.0341 0.1070 182.1149 0.8596 184.2571 1.6588 222.3648 0.2739 239.9812 0.3120 249.3449 0.0015 274.7904 1.0494 323.1869 1.0491 343.3706 0.5188 359.7625 3.9203 366.4182 1.2712 402.4333 0.2847 422.3674 0.2850 432.2575 1.4591 489.3598 0.5780 503.0978 0.3635 533.4319 10.6952 584.7953 4.2826 598.3617 10.1725 653.2146 1.2348 706.3062 3.7511 723.3933 25.9146 737.7295 5.4859 738.6872 0.3798 745.1505 2.0296 761.6460 0.0926 781.6516 13.9449 791.2286 0.9362 800.3369 0.7800 812.9925 1.4773 835.3044 0.4203 862.2818 6.1018 869.2762 17.0086 890.6688 0.7551 904.5243 1.3230 951.1355 0.8840 974.4827 1.6092 978.1371 0.8229 982.9162 0.7258 992.6982 1.8641 1000.0430 9.4364 1009.8296 3.7447 1020.4449 22.6874 1034.7295 5.9889 1045.2190 14.8326 1049.1604 0.9648 1058.8369 1.0399 1061.4357 1.1996 1072.3477 1.0736 1073.7014 0.2202 1075.7951 0.5023 1081.5769 9.1069 1090.8942 17.2306 1107.6090 20.6302 1130.3978 273.9659 1152.2340 0.2260 1154.6065 1.6654 1205.6875 10.6923 1217.9838 30.8470 1226.7023 0.9749 1235.2527 6.1673 1238.3757 2.0173 1253.4326 14.4707 1274.4793 2.4805 1281.7424 131.6564 1286.1394 0.2498 1296.9137 363.1354 1310.8783 0.2848 1316.9111 34.0924 1334.6292 1.1386 1337.2652 3.4129 1342.1778 0.5167 1346.4181 0.7626 1347.1671 1.0749 1349.3628 9.9018 1353.8884 0.2892 1355.5437 0.5292 1368.3742 0.6898 1372.5923 4.2606 1381.6433 0.6106 1407.8567 0.8361 1424.0087 1.4014 1427.0240 0.0329 1429.1531 0.0637 1436.3552 1.2140 1439.8814 7.4092 1441.1350 1.1735 1459.1537 13.4862 1512.3511 0.0273 1512.4378 0.0331 1515.4968 0.2138 1515.9641 0.0454 1518.5473 1.6389 1518.9289 0.3011 1522.6900 0.9300 1526.4109 7.8105 1528.3785 0.8103 1529.9379 5.5837 1534.4674 1.3502 1539.1030 3.1945 1539.9868 0.6533 1544.1377 3.3828 1546.4936 2.9376 1558.5109 1.8377 1623.1230 2.2076 1668.8776 36.9532 1813.0675 329.4645 3009.9315 0.8005 3009.9956 0.0244 3012.3744 0.1083 3014.5549 0.2210 3015.1126 4.7678 3020.8461 1.0326 3026.5508 7.1511 3029.4161 205.2327 3030.7137 0.3511 3032.5610 0.2384 3036.1633 1.1287 3040.9326 0.8844 3041.2482 43.5413 3044.7654 3.6819 3047.3129 29.4112 3049.9581 0.1629 3050.3316 32.5758 3053.0578 63.5572 3060.3923 4.5582 3069.5840 2.0743 3076.8782 181.1295 3082.2178 8.2297 3087.3649 36.7439 3105.8027 69.4520 3110.7333 45.4400 3114.3328 56.1910 3120.9671 45.9262 3123.7496 33.1940 3180.3758 13.4937 3182.5015 15.7137 3212.0273 12.1946 3220.5992 3.2325 > 0.49157 GHz 0.05111 GHz 0.04743 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$