NIST 07281514093D 1 1.00000 -1179.43222 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 65 65 0 0 0 0 0 0 0 0999 V2000 -2.8064 0.0258 -3.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 0.6003 -2.4333 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 -0.8202 -2.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0540 -2.6433 -2.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4248 -1.4943 -3.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6037 -0.0195 -1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 1.3758 -1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5621 0.5510 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5883 -0.9107 -0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7300 -0.3693 -0.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3682 -2.0804 -0.6534 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9244 -1.3298 -3.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1333 0.9889 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4282 1.2237 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9925 2.6344 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 -0.1795 -3.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3051 2.8737 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8915 4.2743 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2092 4.5071 1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8051 5.9029 1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1259 6.1318 1.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7260 7.5255 1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 0.6051 -2.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1127 -0.0899 -3.6526 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2427 1.1572 -1.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.0462 7.7436 2.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2370 -0.5794 -4.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2827 0.8408 -3.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6019 -1.1716 -3.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4273 -1.7075 -2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1239 -2.7382 -2.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 -2.4834 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 -3.6007 -2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 -1.6641 -4.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9442 -0.5563 -3.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1278 0.8230 -2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7043 1.6902 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9609 2.2837 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0844 -0.2847 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0471 1.1790 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7619 -1.1409 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 -2.2578 -3.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3549 1.6870 -0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2917 1.1374 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1605 0.4713 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2415 1.0472 1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2499 3.3821 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1591 2.8043 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4353 -0.3355 -4.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7706 0.7741 -3.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0423 2.1185 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1376 2.7121 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1561 5.0303 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0531 4.4357 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9410 3.7462 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0467 4.3504 2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0751 6.6645 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9646 6.0601 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8554 5.3689 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9670 5.9768 2.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9986 8.2881 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8840 7.6806 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4478 8.7471 2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8057 7.0185 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9131 7.6287 3.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 2 23 1 0 4 5 1 0 5 12 1 0 6 9 1 0 9 10 1 0 9 11 2 0 10 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 15 17 1 0 16 24 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 26 1 0 23 24 1 0 23 25 2 0 2 7 1 0 7 8 1 0 8 6 1 0 6 3 1 0 3 1 1 0 2 1 1 0 1 27 1 0 1 28 1 0 3 29 1 0 3 30 1 0 4 31 1 0 4 32 1 0 4 33 1 0 5 34 1 0 5 35 1 0 6 36 1 0 7 37 1 0 7 38 1 0 8 39 1 0 8 40 1 0 12 41 1 0 12 42 1 0 13 43 1 0 13 44 1 0 14 45 1 0 14 46 1 0 15 47 1 0 15 48 1 0 16 49 1 0 16 50 1 0 17 51 1 0 17 52 1 0 18 53 1 0 18 54 1 0 19 55 1 0 19 56 1 0 20 57 1 0 20 58 1 0 21 59 1 0 21 60 1 0 22 61 1 0 22 62 1 0 26 63 1 0 26 64 1 0 26 65 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. > 2015-07-28 > U322055 > B3LYP/6-31G* > 4.0190 debye > -1179.43222361 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 10.3582 0.0856 13.3875 0.2218 23.5256 0.5238 26.1796 0.2019 37.0141 0.0388 43.1341 0.9695 51.4258 0.8326 55.8849 0.1649 65.1307 0.0144 66.9592 1.5529 77.6602 0.0295 88.0971 0.2694 98.6732 2.0206 108.8433 0.6212 118.9811 0.5724 120.2289 0.3493 129.6528 0.0308 145.1996 1.6605 145.6765 0.4856 155.2992 0.5165 165.1298 0.0055 170.4774 1.4969 179.6400 1.6766 195.1862 1.0184 202.2682 1.7219 237.1873 0.9288 245.7027 0.7100 249.5394 0.7945 253.9865 0.0063 270.3088 2.4768 288.6327 6.1672 315.4472 4.5763 337.1919 2.2141 365.9729 5.5747 384.5921 10.3535 389.4630 9.5090 419.6211 3.7626 443.2732 1.6850 470.3663 0.3422 481.1416 1.6717 496.0957 4.2753 517.2959 7.7577 559.5227 3.3884 566.3561 12.5063 648.7819 3.7724 674.4975 3.6489 728.7021 7.7792 739.0467 5.4701 741.4252 0.1935 750.7825 5.0045 752.1979 1.4085 755.1735 18.9786 777.0242 0.0115 785.3623 4.9667 816.2942 0.2540 829.1471 2.0503 832.1386 3.8353 848.5566 0.0202 873.4987 0.2819 903.3097 1.2427 905.6785 0.8791 916.6843 6.2510 938.7826 0.0407 948.4453 5.8537 965.3321 12.6703 977.4816 27.0303 995.7580 0.1728 1005.2298 2.5096 1008.3276 9.9497 1011.9128 1.1147 1018.7770 2.6935 1037.0388 2.2917 1039.2301 28.9239 1049.6217 39.7485 1061.8051 1.9221 1063.8294 0.0181 1070.1309 1.6410 1071.0080 1.1295 1076.7138 13.5324 1079.9552 1.6259 1084.0590 18.1189 1107.9208 66.1075 1112.1787 7.0446 1117.3125 94.6583 1143.7924 27.7074 1150.2434 6.4848 1155.2625 62.2952 1191.9290 2.0046 1199.2275 332.6416 1204.0842 400.1923 1212.4217 31.4831 1228.4838 28.5047 1229.1342 2.2846 1247.5773 25.1098 1260.9111 0.8358 1272.3544 138.0390 1282.7061 2.7944 1286.3271 0.2669 1295.6711 1.8124 1302.9569 51.5146 1311.2573 6.1384 1314.8197 100.5645 1325.5903 0.9649 1326.4673 0.2659 1336.0825 48.4456 1340.1619 4.6248 1346.2015 2.2043 1347.1483 0.1353 1348.9109 0.2475 1353.8342 7.4182 1357.2236 1.4713 1359.2034 2.6698 1363.3360 208.9264 1364.9810 2.9583 1380.7186 34.4691 1394.0844 5.6591 1398.0510 2.3568 1404.9406 3.8819 1420.9001 0.8081 1424.9002 56.9157 1428.2783 14.9408 1428.7059 4.6858 1430.5362 1.9740 1438.0151 39.7712 1441.6054 1.1100 1442.5142 18.7616 1443.0132 7.3621 1478.1650 233.7226 1508.6159 2.3015 1513.9286 0.0239 1514.1823 0.0191 1515.1154 48.3708 1517.3117 0.4888 1518.3753 0.1520 1519.5265 0.8212 1520.7861 10.3557 1522.5066 2.4937 1524.4358 8.2660 1528.1889 0.5543 1529.1874 1.4440 1530.2450 5.5161 1530.5774 5.8010 1534.1151 14.4627 1534.6977 1.9566 1540.5646 0.1606 1542.0316 7.3155 1545.2840 5.0272 1549.0369 2.7285 1790.0047 383.3155 1833.2576 281.5127 2987.0112 17.0632 2991.5174 89.5936 3011.0692 0.2184 3012.3521 0.0211 3014.1378 2.1759 3015.7133 1.6630 3020.1733 0.9652 3025.4156 23.9136 3026.6320 1.7562 3029.9567 156.7991 3031.7850 0.3248 3032.2585 46.2241 3034.5853 0.5405 3039.0989 1.0366 3041.6969 43.7706 3042.7362 12.2199 3046.0777 0.6439 3046.1789 32.3830 3052.8891 35.9128 3054.5195 19.0086 3056.2092 18.7634 3057.4804 33.6637 3057.7337 5.4324 3065.6135 22.1416 3068.2758 0.0879 3073.5108 41.8437 3077.8607 128.9579 3081.6594 38.7703 3095.1874 14.7544 3101.3195 37.3481 3103.2316 72.6499 3106.3552 71.5902 3111.1861 44.5662 3111.3453 51.0828 3114.7986 47.3022 3122.2838 22.8751 3140.0284 26.2007 3161.6097 2.9743 3178.9298 4.0190 > 0.58060 GHz 0.03215 GHz 0.03113 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$