NIST 07121507133D 1 1.00000 -1023.35029 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 80 79 0 0 0 0 0 0 0 0999 V2000 173.7276 150.0863 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 173.3405 148.5968 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 175.1876 150.2207 0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 173.5076 150.8701 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 173.0901 147.8398 1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 175.5528 151.5952 1.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 172.1898 151.6799 -1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 172.7490 146.3588 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 177.0206 151.7000 1.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 172.1684 152.2654 -2.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 170.9416 150.7966 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 172.1435 152.8458 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 172.4646 145.5986 2.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 177.3951 153.0764 2.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 172.1401 144.1147 2.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 178.8639 153.1852 2.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 171.8453 143.3543 3.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 179.2449 154.5703 3.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 171.5290 141.8689 3.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 180.7147 154.6803 3.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 171.2263 141.1087 4.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 181.1011 156.0703 4.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 170.9125 139.6228 4.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 182.5715 156.1806 4.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 170.6051 138.8725 5.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 182.9510 157.5734 5.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 173.0795 150.5135 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 172.4362 148.5221 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 174.1336 148.0898 -0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 175.3862 149.4625 1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 175.8627 149.9833 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 174.3335 151.5795 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 173.5823 150.1603 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 173.9687 147.9114 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 172.2662 148.3268 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 175.3432 152.3826 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 174.9023 151.8082 2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 171.8755 146.2789 0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 173.5787 145.8698 0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 177.2339 150.9266 2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 177.6701 151.4729 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 171.2683 152.8707 -2.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 173.0398 152.9077 -2.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 172.1788 151.4700 -3.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 170.0283 151.3857 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 170.8916 150.3686 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 170.9242 149.9689 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 172.1449 152.4935 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 173.0052 153.5128 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 171.2349 153.4439 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 173.3336 145.6864 3.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 171.6274 146.0808 3.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 177.1804 153.8476 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 176.7472 153.3059 3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 171.2760 144.0265 1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 172.9808 143.6319 1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 179.0759 152.4255 3.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 179.5105 152.9393 2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 172.7068 143.4467 4.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 171.0006 143.8335 4.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 179.0325 155.3283 2.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 178.5992 154.8183 4.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 170.6709 141.7765 2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 172.3761 141.3889 3.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 180.9253 153.9297 4.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 181.3594 154.4215 3.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 172.0830 141.2015 5.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 170.3774 141.5865 5.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 180.8912 156.8209 3.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 180.4578 156.3312 5.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 170.0586 139.5301 3.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 171.7622 139.1439 4.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 182.7806 155.4337 5.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 183.2139 155.9171 4.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 170.3855 137.8154 5.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 171.4536 138.9173 6.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 169.7373 139.3064 6.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 184.0062 157.6191 5.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 182.7856 158.3379 4.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 182.3502 157.8512 6.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 2 5 1 0 3 6 1 0 4 7 1 0 5 8 1 0 6 9 1 0 7 10 1 0 7 11 1 0 7 12 1 0 8 13 1 0 9 14 1 0 13 15 1 0 14 16 1 0 15 17 1 0 16 18 1 0 17 19 1 0 18 20 1 0 19 21 1 0 20 22 1 0 21 23 1 0 22 24 1 0 23 25 1 0 24 26 1 0 1 27 1 0 2 28 1 0 2 29 1 0 3 30 1 0 3 31 1 0 4 32 1 0 4 33 1 0 5 34 1 0 5 35 1 0 6 36 1 0 6 37 1 0 8 38 1 0 8 39 1 0 9 40 1 0 9 41 1 0 10 42 1 0 10 43 1 0 10 44 1 0 11 45 1 0 11 46 1 0 11 47 1 0 12 48 1 0 12 49 1 0 12 50 1 0 13 51 1 0 13 52 1 0 14 53 1 0 14 54 1 0 15 55 1 0 15 56 1 0 16 57 1 0 16 58 1 0 17 59 1 0 17 60 1 0 18 61 1 0 18 62 1 0 19 63 1 0 19 64 1 0 20 65 1 0 20 66 1 0 21 67 1 0 21 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 24 73 1 0 24 74 1 0 25 75 1 0 25 76 1 0 25 77 1 0 26 78 1 0 26 79 1 0 26 80 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. > 2015-07-12 > 55282-10-5 > B3LYP/6-31G* > 0.0394 debye > -1023.35028882 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 8.0677 0.0001 14.4610 0.0007 20.2684 0.0009 24.3909 0.0005 28.1059 0.0018 36.6987 0.0009 41.6434 0.0004 42.0091 0.0014 47.9961 0.0017 61.8348 0.0002 73.4752 0.0037 75.8683 0.0029 79.9735 0.0018 82.3646 0.0011 104.2188 0.0022 112.1577 0.0016 120.1239 0.0010 123.3492 0.0064 125.2127 0.0047 133.3632 0.0021 142.9280 0.0026 160.1632 0.0020 163.0410 0.0005 164.9948 0.0005 168.3789 0.0015 171.6080 0.0058 187.1300 0.0243 201.6887 0.0101 219.1474 0.0227 232.4415 0.0152 247.2886 0.0013 252.5315 0.0013 255.4355 0.0055 265.4955 0.1057 279.4867 0.0409 292.7288 0.0701 311.4228 0.0914 315.7293 0.0025 331.5234 0.0911 348.1755 0.0721 362.8791 0.1172 392.0828 0.0601 404.3844 0.0360 408.8607 0.0110 423.0666 0.1541 455.8363 0.1844 474.2665 0.0461 478.6698 0.0691 499.3863 0.0244 521.3841 0.2699 532.6255 0.2255 548.9914 0.5133 736.2618 1.6321 737.5772 3.7578 737.7644 3.5209 738.7729 4.2896 740.4909 0.4448 744.0576 1.2442 748.0233 0.5665 763.3166 0.0547 765.4347 0.0337 800.0094 0.5986 801.3656 1.1659 849.0241 0.0645 854.8524 0.2865 873.5843 1.5904 900.5547 0.4451 904.0863 1.5681 905.3692 1.6553 913.7110 0.2636 929.7675 2.7137 943.2615 0.1299 946.7168 0.2354 957.0754 0.3665 971.0224 0.0060 984.2646 0.3754 988.9057 0.1269 994.6535 0.0055 999.3407 0.0495 1008.3732 0.0611 1014.4717 0.2005 1023.3062 0.0987 1027.8799 0.2291 1036.2444 0.5445 1037.9793 0.4294 1050.4616 0.1565 1056.1954 0.0882 1059.9997 0.0977 1062.9900 0.0270 1066.9004 0.0749 1070.3530 0.1338 1072.1485 0.0716 1072.7712 0.0363 1073.9620 0.1325 1076.6387 0.0102 1077.5193 0.0502 1083.9230 0.6591 1085.3365 0.6054 1113.2483 0.5184 1141.9772 2.6208 1150.2881 1.5608 1159.8972 1.8954 1176.6533 1.3098 1213.0626 2.1578 1224.1293 0.3399 1226.1448 0.6859 1238.0744 5.5063 1242.3892 8.6568 1245.5760 2.6828 1253.3921 0.6573 1260.4053 1.9790 1274.2077 1.7616 1277.7055 2.9901 1283.2984 4.9359 1289.2321 1.7132 1294.4753 0.9439 1306.6737 1.0053 1310.7144 0.0652 1321.3375 1.0618 1324.9496 1.0964 1331.6008 0.5913 1335.9054 0.1535 1337.5626 0.4312 1340.5000 0.4181 1343.7881 0.7220 1345.1504 1.2184 1346.6546 0.2772 1349.8894 0.0699 1351.2589 0.6751 1353.4714 0.1803 1354.4184 0.2077 1356.5938 0.2075 1356.9757 0.1982 1363.7266 1.2687 1375.3382 2.1885 1389.4463 0.9284 1398.1786 0.0684 1406.9938 1.0250 1413.4470 3.4402 1416.4284 1.5947 1421.8286 1.4159 1423.6971 1.9957 1425.5500 0.2643 1426.4387 1.7418 1426.8094 1.3284 1427.1670 3.9607 1427.7868 2.0379 1428.0799 1.0190 1441.1113 1.0015 1443.5854 1.0340 1457.1689 4.5598 1508.8054 0.4790 1510.3118 1.5487 1512.4672 0.1299 1512.8548 0.1282 1513.3351 0.0312 1513.7746 0.1290 1514.4426 0.7730 1515.3146 0.8271 1516.3937 0.5035 1516.6275 0.1689 1517.1327 0.0630 1517.5470 0.1721 1520.0308 1.5538 1521.0225 0.4632 1522.6847 1.1677 1524.3036 1.9039 1529.0950 5.7290 1529.3779 0.0559 1530.2354 0.0618 1530.9683 5.8030 1535.9339 1.8269 1536.5004 2.3747 1538.4466 2.5820 1540.1826 7.3944 1541.5402 0.6910 1542.0457 0.7632 1545.0127 6.5212 1545.4868 4.2862 1549.0375 10.9619 3007.0212 0.9414 3008.6694 0.5150 3009.1192 0.0825 3009.5420 0.0435 3009.8020 0.0953 3010.6267 0.3124 3011.6091 1.5225 3011.8503 0.9695 3012.2607 3.6969 3013.1209 0.5560 3013.5200 1.1466 3015.8257 0.7802 3015.8635 0.6898 3019.4248 4.7818 3021.3953 1.2648 3023.9303 11.3755 3026.0691 19.6042 3028.0503 14.9685 3028.8683 132.8654 3029.6008 221.6871 3029.7813 108.2184 3030.1392 1.3747 3030.7416 1.2562 3031.2594 1.6208 3033.3281 41.4227 3034.5036 4.7305 3035.1567 4.0488 3036.0690 48.1116 3040.3340 3.2011 3040.6800 44.4673 3041.5015 42.8156 3042.0577 0.6611 3044.1260 10.1249 3047.2808 3.1247 3050.5104 2.4263 3053.9684 36.2617 3055.8159 0.6846 3059.1336 3.7947 3064.6904 7.1757 3067.2531 3.0942 3072.5898 14.0190 3074.8635 81.3484 3077.7734 255.5424 3081.2596 213.5928 3097.1653 5.5700 3098.9729 0.0715 3103.2134 42.7375 3105.1966 69.6596 3106.0483 55.2219 3106.2079 109.9513 3108.2690 22.9848 3109.9094 45.6315 3110.3573 46.1785 3112.2390 73.0670 > 0.15037 GHz 0.03571 GHz 0.02939 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$