NIST 06241511463D 1 1.00000 -1144.28652 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 67 68 0 0 0 0 0 0 0 1 V2000 4.7132 1.0280 3.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8407 -0.2964 3.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 1.3591 4.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8044 2.0737 2.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9988 -3.5982 3.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5744 -3.4460 2.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6073 -0.7278 1.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8355 -1.6171 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5852 -2.9003 3.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7089 -2.0536 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9809 -2.9668 -1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8555 -3.3899 -2.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 -4.3142 -3.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0225 -4.7279 -4.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6744 -1.2810 4.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2289 -1.4662 4.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2576 -2.0249 3.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 -2.1942 4.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 -2.7410 3.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4934 5.3683 2.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4857 4.3800 3.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6212 5.2728 1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6148 3.3154 3.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7058 3.1805 2.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9403 2.0139 1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7092 4.1874 1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 3.0246 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8008 4.0837 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6803 -3.9887 2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0263 -4.2869 3.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3977 -2.6349 3.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 -2.7796 1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2157 -4.4190 2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9662 0.1623 1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5001 -1.2663 2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4526 -2.5043 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9567 -1.0706 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5731 -3.5680 4.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9456 -1.9278 3.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -1.1617 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6026 -2.5722 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6219 -3.8639 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -2.4545 -1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2077 -2.4921 -3.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7589 -3.8935 -2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 -5.2128 -2.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2361 -3.8127 -3.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -5.3877 -5.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3585 -3.8524 -5.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9175 -5.2620 -4.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0660 -2.2339 3.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2942 -0.9687 4.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 -2.1464 5.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 -0.5056 4.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2358 -1.3581 2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 -2.9968 3.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -2.8642 4.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 -1.2242 4.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -2.0727 2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2031 -3.7134 2.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1860 6.2032 2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1701 4.4669 4.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6153 6.0294 0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5949 2.5787 4.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2462 1.1821 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 2.9560 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 4.8614 -0.4119 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 7 1 0 2 15 1 0 5 6 1 0 6 9 1 0 7 8 1 0 8 10 1 0 9 19 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 27 25 1 0 25 4 2 0 4 24 1 0 24 23 1 0 23 21 2 0 21 20 1 0 20 22 2 0 22 26 1 0 24 26 2 0 26 28 1 0 27 28 2 0 5 29 1 0 5 30 1 0 5 31 1 0 6 32 1 0 6 33 1 0 7 34 1 0 7 35 1 0 8 36 1 0 8 37 1 0 9 38 1 0 9 39 1 0 10 40 1 0 10 41 1 0 11 42 1 0 11 43 1 0 12 44 1 0 12 45 1 0 13 46 1 0 13 47 1 0 14 48 1 0 14 49 1 0 14 50 1 0 15 51 1 0 15 52 1 0 16 53 1 0 16 54 1 0 17 55 1 0 17 56 1 0 18 57 1 0 18 58 1 0 19 59 1 0 19 60 1 0 20 61 1 0 21 62 1 0 22 63 1 0 23 64 1 0 25 65 1 0 27 66 1 0 28 67 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. > 2015-06-24 > U308692 > B3LYP/6-31G* > 3.4061 debye > -1144.28652035 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 11.0357 0.0782 14.5946 0.0353 15.0494 0.0569 19.4250 0.1399 34.1335 0.0746 35.1240 0.0618 41.1872 0.8170 55.4647 0.3089 59.3453 0.0620 64.4041 0.2816 80.7778 0.0890 87.7390 0.7351 102.5100 0.0451 106.9010 0.1236 130.7462 0.0226 134.1324 0.0087 144.1771 0.4385 158.0342 0.0228 158.8723 0.0770 167.1428 0.4330 173.9030 1.8346 180.7457 1.3180 198.3724 2.2243 207.1486 0.6797 227.3332 0.5953 248.2050 0.0022 250.8621 1.6495 251.7531 0.0246 279.6788 0.3606 302.7108 3.9775 338.3608 0.1201 356.2229 4.9589 367.6441 12.6924 394.5981 0.3768 401.0820 1.2316 424.6974 4.4459 444.1898 2.6521 464.0739 3.0636 470.7368 0.8780 482.9736 0.4212 496.1915 2.1919 513.9606 1.3886 534.3711 1.8187 547.0836 1.5164 591.8578 6.6565 655.2854 7.0866 667.0878 11.0028 729.5095 4.7081 738.0532 0.2829 738.9064 9.8690 742.3238 0.5777 744.8416 2.0229 752.3864 0.9677 759.5817 6.2274 771.1091 0.8245 779.9116 5.8504 797.8047 30.2875 806.6062 5.0492 812.4175 29.6314 826.6700 17.9216 841.0105 3.0259 845.7343 1.0363 865.6678 1.7229 886.4854 4.6684 902.7195 2.1335 905.8435 1.7081 909.3398 1.5085 929.4596 5.0495 938.6489 7.2841 956.9082 5.6593 962.0838 0.2106 978.4248 1.7767 989.1620 0.9701 995.8795 0.6140 1005.2682 0.7972 1013.9826 5.7851 1027.9428 4.1640 1032.3833 1.1492 1036.3867 0.3014 1046.0588 0.6791 1056.5438 5.4186 1060.6572 0.6566 1064.1087 2.2282 1065.6742 0.5870 1070.0540 1.6625 1073.8847 0.4205 1078.1990 2.4392 1091.0638 1.3615 1099.4094 4.4096 1143.4872 18.6056 1147.8343 4.7319 1152.9857 11.4792 1159.3670 74.4551 1180.5523 6.2448 1197.8322 2.8724 1205.5265 13.9402 1216.2135 16.1110 1231.3118 13.4539 1235.7130 2.0625 1247.4432 2.3138 1252.4391 1.7317 1260.7238 4.2632 1262.6338 4.8285 1283.6846 29.3583 1286.7751 21.8372 1300.1676 4.3404 1310.4887 3.0373 1317.4259 6.9495 1323.6329 41.4174 1329.9648 35.5989 1338.6225 18.6565 1340.9004 14.5203 1346.9622 9.8173 1350.8778 3.7299 1351.5522 12.2496 1353.1493 6.7156 1354.3542 9.5351 1371.7476 2.1347 1376.5851 5.2865 1384.8240 3.9453 1398.9580 136.8403 1407.3550 1.9355 1409.6686 0.9136 1414.7215 5.4071 1423.7877 2.4157 1425.0256 0.3115 1425.6541 1.4711 1431.5371 40.1556 1435.5284 2.2078 1441.3225 1.1341 1441.4662 0.9778 1456.6025 52.5279 1487.0162 3.0126 1504.2644 5.0331 1507.2857 4.6505 1511.2396 5.8073 1513.8837 1.3893 1514.2902 2.0996 1514.5975 3.3778 1515.8597 1.3672 1519.7244 12.8358 1520.7172 3.8822 1521.4737 4.1787 1528.5631 2.1926 1529.7692 6.3587 1530.0899 2.2077 1530.2775 5.6482 1537.2126 1.2109 1538.6904 0.5811 1543.9480 5.2154 1544.4815 5.0493 1562.9352 17.6875 1630.4382 2.7868 1651.1107 7.5604 1679.3542 0.7675 1723.3015 240.3131 3009.5060 5.0640 3011.1144 8.3498 3012.0016 5.3048 3012.4877 0.9345 3013.4223 4.4446 3014.9795 9.6538 3020.6142 28.2150 3020.8670 11.8336 3027.5010 104.8939 3028.6263 70.1292 3031.3849 1.6349 3032.0800 32.5053 3033.5732 0.8405 3039.7462 14.4573 3040.5305 1.3588 3041.2690 50.4312 3041.8959 36.2256 3044.5980 53.9407 3050.9514 4.5124 3054.1131 38.0822 3055.5774 2.5567 3064.1890 4.3557 3070.8047 47.5512 3074.7954 113.0226 3085.8224 87.8907 3097.8912 10.7050 3105.8015 62.2622 3106.5095 70.0549 3110.2417 43.2376 3111.9485 44.5385 3117.0273 41.0817 3137.6753 25.9123 3178.8068 0.7023 3181.9705 1.7840 3191.6885 15.3250 3195.3264 23.7085 3206.4766 41.2105 3209.2044 17.4367 3236.4487 4.6872 > 0.12769 GHz 0.08332 GHz 0.05865 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$