NIST 06301523393D 1 1.00000 -1259.27129 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 73 72 0 0 0 0 0 0 0 1 V2000 0.9459 28.7203 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8779 29.8987 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3597 29.4998 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2732 30.6843 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6587 30.2848 1.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8464 9.3585 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9914 10.8340 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3260 30.2236 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6418 29.8754 0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8246 30.4759 -1.2446 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9404 11.7381 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4229 29.6077 -1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4744 28.1541 -1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5689 27.3726 -1.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2414 27.7802 -2.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0770 13.2179 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5034 25.9905 -1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5203 25.1205 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3908 23.6400 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4174 22.7426 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2924 21.2614 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3288 20.3630 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2008 18.8817 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2443 17.9824 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1131 16.5015 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1610 15.6007 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0267 14.1204 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1799 29.4509 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 29.0329 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 28.2847 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0587 27.9255 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6122 30.3355 1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 30.6900 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 29.0824 -0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5354 28.7176 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0567 31.1164 1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1725 31.4578 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6105 8.7398 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8648 8.9666 0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9449 9.2215 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9954 11.1875 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9234 10.9345 2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9356 11.3834 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0084 11.6367 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0083 30.1939 -1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4584 29.9312 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0825 13.5715 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0073 13.3190 1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4789 25.6849 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6604 25.9554 -2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5279 25.4805 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3802 25.2401 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3764 23.2862 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5054 23.5352 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4306 23.0959 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3086 22.8501 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2812 20.9068 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3893 21.1576 -1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3394 20.7164 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2354 20.4684 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1925 18.5267 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2855 18.7785 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2525 18.3362 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1621 18.0862 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1065 16.1466 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1893 16.3993 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1675 15.9546 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0865 15.7030 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0212 13.7660 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0974 14.0192 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6699 29.9782 2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0663 28.3699 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2458 29.7001 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 8 1 0 6 7 1 0 7 11 1 0 8 9 1 0 8 10 2 0 9 12 1 0 9 28 1 0 11 16 1 0 12 13 1 0 13 14 1 0 13 15 2 0 14 17 1 0 16 27 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 32 1 0 2 33 1 0 3 34 1 0 3 35 1 0 4 36 1 0 4 37 1 0 6 38 1 0 6 39 1 0 6 40 1 0 7 41 1 0 7 42 1 0 11 43 1 0 11 44 1 0 12 45 1 0 12 46 1 0 16 47 1 0 16 48 1 0 17 49 1 0 17 50 1 0 18 51 1 0 18 52 1 0 19 53 1 0 19 54 1 0 20 55 1 0 20 56 1 0 21 57 1 0 21 58 1 0 22 59 1 0 22 60 1 0 23 61 1 0 23 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 26 67 1 0 26 68 1 0 27 69 1 0 27 70 1 0 28 71 1 0 28 72 1 0 28 73 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. > 2015-06-30 > U320659 > B3LYP/6-31G* > 3.4071 debye > -1259.27128926 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 6.3337 0.0729 12.3491 0.0516 14.6029 0.1558 22.2915 0.2519 29.5985 0.3378 33.3851 0.7685 41.9045 0.2689 42.4434 0.1127 52.3584 1.0327 56.3592 2.0704 62.1943 0.6838 63.2213 0.2920 70.3591 0.4574 76.3093 0.5119 86.8902 0.9031 93.7010 0.0620 104.3643 0.2010 106.0588 0.1553 110.6615 0.0825 122.9597 0.2513 126.9194 0.7404 132.3332 0.0512 136.6941 0.1368 148.6185 0.2737 153.9279 0.2530 158.6382 0.0392 171.6255 0.0106 174.8218 0.0108 180.3036 0.7052 198.8619 1.7569 234.8010 1.9459 240.9335 0.9676 247.8259 0.7763 252.1264 0.0012 253.1497 0.5458 274.7322 0.7613 296.6740 2.7057 320.9042 1.7903 335.3519 8.0605 360.1942 12.6264 389.8967 7.0788 396.5012 11.5267 407.6071 6.0034 416.0769 2.4072 460.9335 0.3563 473.3344 2.8144 489.6369 9.9655 514.0096 0.0490 517.4918 1.0558 568.0780 12.5917 615.1133 3.3748 653.5002 6.0546 701.7562 4.6513 738.5700 0.4066 738.8583 5.1106 739.9551 4.2526 744.3980 0.1844 751.4262 4.7364 753.5033 1.4854 765.7508 24.5620 768.5579 6.9398 790.1906 2.5446 801.3479 3.5326 818.3717 0.9832 846.7105 13.2521 859.0311 1.3787 878.8918 2.6784 904.8472 1.4926 914.8852 4.8058 917.4669 4.0994 958.0654 21.7027 960.5012 11.1225 970.7588 9.2705 984.1593 5.9668 992.0649 0.3440 1002.2310 19.2055 1004.0927 3.8786 1012.6435 23.4346 1023.2926 12.4067 1029.6967 20.4320 1042.5696 9.5975 1044.4389 17.9025 1046.7065 26.2339 1056.7600 28.9076 1063.0555 0.1600 1069.8778 2.3692 1071.2320 0.7589 1072.0932 0.2582 1073.1202 0.0962 1074.1011 0.0496 1074.8203 1.4999 1083.3537 0.8145 1095.7199 10.6819 1122.7029 2.2784 1143.8055 25.1981 1152.9608 2.0905 1159.4185 16.2539 1189.9986 208.0211 1213.2106 5.0094 1213.7962 29.4941 1224.4358 0.3005 1231.5736 2.9324 1243.4641 3.3027 1255.7925 91.0374 1258.2517 130.6143 1266.4045 24.6941 1276.9551 245.7316 1281.9214 8.6837 1284.4012 56.4833 1291.4027 38.9731 1308.9931 8.6374 1311.1537 4.0317 1312.4012 16.6013 1329.7293 2.2527 1334.5467 57.5014 1336.4351 98.0057 1338.1595 0.7501 1341.7913 0.9807 1343.5385 1.2316 1344.7614 1.6885 1346.9350 1.7042 1351.7160 0.2750 1354.1142 12.0500 1354.2908 3.7136 1356.1522 0.1777 1357.7614 2.6446 1360.4883 5.8327 1383.1079 0.7623 1383.7494 6.4027 1403.5908 2.7112 1405.0284 1.1051 1417.9576 0.0458 1426.0470 0.9548 1426.4903 4.8036 1427.7905 156.2806 1428.6227 0.2197 1429.5802 1.2530 1441.0885 8.7498 1442.0944 0.4519 1442.2311 1.0136 1453.5527 54.1307 1467.1567 7.4027 1494.7897 60.2904 1512.7283 0.2830 1512.9164 0.0066 1514.1933 2.5283 1515.1169 0.8233 1515.4531 48.0788 1516.0937 2.4655 1517.6264 0.5445 1518.7112 3.7353 1519.6997 0.7484 1519.9961 0.0648 1521.0654 3.0990 1523.6424 0.3208 1528.3429 0.1727 1529.2405 1.8290 1530.2269 4.8678 1530.3439 5.7856 1533.2606 0.6360 1537.8849 0.1620 1541.8036 1.2635 1542.4477 4.2168 1544.7351 0.1258 1546.5753 6.5371 1553.3770 69.3254 1793.9239 311.3461 1822.1641 214.4099 3008.9372 0.1743 3009.1084 0.0396 3010.6213 0.2131 3011.2270 0.0327 3013.0359 0.7615 3013.7212 0.2607 3015.6865 1.1911 3016.8984 0.2279 3020.6228 3.3731 3024.7007 0.0238 3026.1108 24.1009 3027.9017 4.8974 3029.5933 323.4118 3030.5212 0.2371 3030.8765 4.8106 3032.0820 5.3991 3034.3986 2.0058 3037.6298 0.1842 3041.3545 44.8685 3041.4380 2.7014 3042.5296 12.3355 3045.3547 5.5400 3045.7030 37.5830 3046.4535 50.4449 3048.8489 12.2392 3055.0336 3.3783 3057.2780 19.3197 3062.0442 0.2436 3068.6628 14.4747 3074.3795 4.3751 3078.4717 321.7464 3081.1195 35.5296 3082.2070 28.6149 3088.5571 28.1318 3096.4827 12.0197 3096.8547 39.8156 3104.5728 31.7386 3105.9543 70.3546 3110.5206 44.2483 3110.6214 54.9293 3114.6877 47.3673 3140.6047 25.6312 3141.5159 5.1385 3145.5901 22.0008 3188.5027 7.8777 > 0.35943 GHz 0.02188 GHz 0.02112 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$