NIST 07021513103D 1 1.00000 -1348.08558 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 62 63 0 0 0 0 0 0 0 0999 V2000 4.7636 3.9135 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9496 5.0772 -0.3852 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5077 3.3783 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 3.1781 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 2.7683 -0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 2.5611 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4122 2.1705 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5421 1.9550 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8812 1.5752 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0104 1.3543 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3507 0.9802 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4797 0.7549 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8143 0.3827 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7264 3.0107 -0.2027 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6168 -3.1779 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7065 -4.1214 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0464 -5.4876 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2671 -5.8900 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1763 -4.9354 -0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8802 -3.5379 -0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3173 -5.3800 -1.4657 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 0.7676 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3266 -0.6039 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7382 -1.0971 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 -0.1865 -1.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1252 1.1833 -1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6841 1.6556 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8668 -2.5598 -1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8561 -2.9163 -1.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1997 -6.4618 0.4943 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6937 2.4440 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1998 4.1357 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2508 4.1128 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 2.4142 0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 1.8435 -1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 3.5381 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2104 3.4826 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2213 1.7847 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2762 1.2532 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7110 2.9511 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 2.8701 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 1.1699 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7496 0.6628 -0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1787 2.3630 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1395 2.2656 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7142 0.5640 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2219 0.0704 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6490 1.7719 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6091 1.6636 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1825 -0.0372 1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5986 0.2266 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7247 -0.5408 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1563 1.1724 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3407 -2.1302 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7356 -3.8177 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -6.9429 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7965 -4.5791 -1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0162 1.1569 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 -1.2924 1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5224 -0.5715 -2.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4530 1.8907 -2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3864 -6.0544 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 17 30 1 0 0 0 0 17 16 2 0 0 0 0 18 17 1 0 0 0 0 18 56 1 0 0 0 0 19 21 1 0 0 0 0 19 18 2 0 0 0 0 20 19 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 22 58 1 0 0 0 0 23 24 2 0 0 0 0 23 59 1 0 0 0 0 24 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 27 14 1 0 0 0 0 28 29 2 0 0 0 0 28 20 1 0 0 0 0 30 62 1 0 0 0 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 > 116495-93-3 > B3LYP/6-31G* > 5.7065 debye > -1348.08557897 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 5.1748 0.0766 11.3809 0.8913 16.3845 0.2169 21.0608 0.0951 31.3933 0.4507 33.2013 0.9393 38.3249 1.2058 55.2978 0.0410 58.8769 0.2860 65.6854 0.7460 77.8334 0.1523 83.8260 1.3313 99.9050 0.5976 103.6182 0.2749 120.0354 0.8508 131.4065 1.0681 140.3272 1.3029 142.4241 0.0362 162.6401 0.1407 169.4547 0.3895 171.1164 0.1017 183.4571 0.2646 214.6757 0.5600 229.9091 1.8368 238.3646 3.6691 245.4596 1.1999 246.9685 0.1860 288.2269 0.8766 298.2359 1.1558 335.0359 1.6915 369.8986 2.8545 374.6869 1.8011 389.0398 2.7462 400.9410 110.9295 409.5269 2.4380 412.7289 1.6437 428.2662 1.4297 452.4148 5.2737 460.7486 3.9687 474.3811 1.8670 486.6933 1.2442 500.7818 0.8924 523.9697 2.4947 533.0047 32.2948 571.3321 11.7932 600.3620 28.1618 634.4684 14.4782 650.3749 11.1267 654.2852 3.1520 676.2215 11.2861 689.6740 3.9451 721.3251 8.1481 738.9823 4.4492 739.3606 2.7862 739.9857 2.5224 744.1359 2.5335 757.2533 2.9699 760.8345 5.5600 768.4965 16.5187 785.8678 2.5144 795.0539 14.1668 807.4707 10.4042 831.1484 125.3959 834.1904 0.7067 850.3752 3.4654 863.3732 5.8972 878.7689 29.0603 889.1450 1.5204 904.6827 1.3192 925.7524 6.2225 935.1489 102.8365 950.2336 2.1876 952.3748 2.0135 978.3711 6.3963 980.6244 1.0516 990.1925 0.3886 999.3911 12.2372 1000.0013 28.2751 1008.9629 3.0463 1031.5792 8.3146 1032.5447 3.8565 1037.7066 17.6887 1057.0767 4.5381 1058.1142 8.9092 1068.7186 3.1728 1072.2315 0.0503 1074.1085 0.2657 1090.7389 112.5853 1104.2016 107.0729 1135.8138 7.9496 1149.2518 80.9434 1149.8429 13.3275 1190.8054 172.8407 1197.4491 60.3705 1203.7944 40.6028 1207.2314 240.3832 1226.7310 35.3600 1237.6336 0.8447 1254.2310 72.5164 1257.2107 80.4457 1261.0752 213.2808 1272.0498 16.1902 1273.9230 4.3143 1285.6866 27.1334 1305.3481 12.9077 1309.5355 485.2977 1315.0642 17.4526 1333.8212 20.1668 1334.2612 0.4124 1338.4235 0.3772 1341.1739 27.5157 1345.1343 23.5313 1346.8453 1.7806 1350.5550 10.6775 1356.0420 0.0176 1357.7915 4.0392 1368.9424 13.6074 1373.2046 177.9669 1386.4681 49.2436 1392.9606 10.2644 1411.7440 0.2469 1423.5027 0.8171 1426.7985 0.0738 1428.0033 0.5909 1441.6168 1.0158 1448.3545 17.5260 1460.7391 148.9782 1498.2129 119.6119 1510.9152 8.2543 1512.9449 0.0442 1513.7938 1.6026 1515.8029 0.3117 1516.9651 0.4512 1519.2223 0.7040 1525.0289 1.1681 1529.4936 5.9183 1531.3903 0.5667 1537.4386 1.9886 1542.4304 0.2288 1545.7361 6.0162 1548.2291 43.7323 1555.2988 112.8089 1621.4483 29.8969 1639.9441 321.6805 1653.9034 128.8038 1666.9157 18.9254 1695.7438 416.7529 1863.7957 434.3847 3010.5387 0.3247 3011.1308 0.1729 3013.3845 0.3458 3014.6559 0.6296 3017.2588 1.3224 3021.5917 0.2277 3026.4847 17.3288 3029.2930 156.5106 3031.9154 23.9139 3033.9006 8.9263 3037.5802 0.0341 3041.6347 38.7191 3041.9941 26.0828 3044.8621 16.6602 3052.1686 1.4662 3061.4055 4.7055 3070.1716 1.6644 3077.4533 166.1545 3085.8860 11.7971 3089.2646 77.6757 3106.1098 69.0185 3110.9883 44.6565 3136.1171 31.4787 3181.1467 13.3545 3209.3661 9.9904 3210.8678 0.6873 3223.0712 2.1327 3227.9711 2.4196 3228.5890 4.3867 3237.5147 0.1210 3259.5601 372.0560 3747.6835 63.9821 > 0.12094 GHz 0.05421 GHz 0.03846 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$