NIST 07021513133D 1 1.00000 -1050.96452 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 65 64 0 0 0 0 0 0 0 0999 V2000 8.9908 5.4552 -3.9771 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3364 13.6136 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2689 12.9611 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3498 13.2984 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 12.1547 0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7892 11.4258 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1686 11.9272 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3487 11.1397 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 11.2909 -1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 10.3812 0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 9.5127 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9823 8.0115 0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1885 7.1180 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2287 7.1591 1.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 6.3621 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3653 5.4255 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7511 5.7779 -2.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7609 5.1424 -2.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6102 4.1200 -2.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8552 4.7871 -1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8044 3.7768 -0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0422 4.4314 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0050 3.4260 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2375 4.0809 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1952 3.0709 1.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2891 14.7092 1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3420 13.3231 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2414 13.3440 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 14.3847 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5659 12.8276 -1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3195 12.9908 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4107 12.0054 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 10.3526 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 11.5119 -0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2692 12.9861 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 11.8947 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7659 10.9163 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7275 12.3514 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5056 10.7637 -1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7874 10.3668 1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5950 9.6266 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1187 9.8303 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6237 7.8997 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1601 7.6966 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5039 8.1933 2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8284 6.7207 2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1472 6.6223 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4471 6.4016 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2279 5.4861 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0025 4.3877 -0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0462 3.5820 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9306 3.3902 -2.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3828 5.3372 -2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5450 5.5352 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2614 3.2109 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1218 3.0395 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5779 5.0051 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7218 5.1639 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4675 2.8459 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3318 2.6983 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7740 4.6613 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9102 4.8068 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0615 3.5696 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6955 2.4959 2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5708 2.3552 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 1 2 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 2 26 1 0 2 27 1 0 2 28 1 0 4 29 1 0 4 30 1 0 4 31 1 0 5 32 1 0 6 33 1 0 6 34 1 0 7 35 1 0 7 36 1 0 9 37 1 0 9 38 1 0 9 39 1 0 10 40 1 0 11 41 1 0 11 42 1 0 12 43 1 0 12 44 1 0 14 45 1 0 14 46 1 0 14 47 1 0 15 48 1 0 16 49 1 0 16 50 1 0 19 51 1 0 19 52 1 0 20 53 1 0 20 54 1 0 21 55 1 0 21 56 1 0 22 57 1 0 22 58 1 0 23 59 1 0 23 60 1 0 24 61 1 0 24 62 1 0 25 63 1 0 25 64 1 0 25 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. > 2015-07-02 > R66401 > B3LYP/6-31G* > 4.1672 debye > -1050.96451976 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 6.7462 0.0521 8.6225 0.1290 14.5804 0.1343 16.0026 0.4637 22.8009 0.2293 32.1558 0.2979 38.9690 0.0485 43.4253 0.5863 54.5401 0.2477 58.1646 0.9875 64.4808 1.1007 67.2335 0.5730 82.6427 0.4524 99.6477 0.4519 107.1117 0.3561 109.6655 0.2051 121.9215 1.4349 135.8349 0.0640 141.7038 0.1448 148.3852 1.9818 152.9479 1.1738 154.0460 0.0423 162.4921 0.0330 171.0354 0.7718 190.2718 0.2236 212.5621 0.3634 232.6690 0.3239 250.7436 0.0014 262.9947 0.3034 277.1155 0.9179 291.3252 0.5761 303.3908 1.0685 306.3946 0.0239 308.3684 1.1093 346.7069 3.1861 382.7444 3.6665 398.0294 1.6211 414.1664 0.8379 418.3914 1.6544 432.1428 3.0643 462.8229 2.0084 466.3908 0.3699 487.3570 0.7454 504.2693 0.4850 526.1911 3.4618 549.1875 5.3330 581.3579 11.7509 599.8555 5.7291 621.7797 22.2824 725.9446 3.5283 740.1280 4.4147 747.6387 0.0561 759.1984 0.4956 775.3668 1.1610 779.1401 0.0504 811.1129 0.6227 818.3586 3.8366 833.3476 2.1170 844.3208 9.5483 854.2641 2.5272 868.0535 13.0112 882.7622 2.0426 898.5076 4.3348 907.2070 1.6127 939.5173 1.4311 973.3787 0.3686 979.6557 1.9057 996.0907 3.8069 997.4397 0.7256 1003.5616 3.8787 1013.5656 2.2057 1014.0618 3.6740 1018.0032 1.2437 1029.7534 11.6612 1031.5887 2.1213 1037.5660 6.3073 1046.5845 4.7523 1049.7666 4.2280 1064.2242 92.9450 1068.7351 2.6658 1070.9099 6.3885 1077.4024 0.8851 1079.5888 1.0865 1083.1155 1.9159 1107.5909 83.1043 1117.5221 23.9588 1119.3929 21.7460 1139.3485 14.2819 1145.2870 6.2587 1146.6811 26.5077 1182.3724 7.4157 1188.4811 1.9523 1221.1470 82.6696 1228.9486 23.4717 1248.7326 110.2521 1251.8046 36.2561 1259.8095 72.8019 1262.5561 0.4818 1278.4489 6.4497 1290.2999 88.5431 1296.9503 1.0518 1300.5408 0.4876 1311.6332 45.4170 1324.1475 0.6294 1326.7316 0.2857 1329.1859 81.0796 1344.1545 10.8949 1352.2220 3.2443 1354.7257 8.5723 1360.9353 51.6539 1376.0479 4.3614 1378.3033 2.9103 1382.2107 3.3126 1395.9799 15.5486 1406.0597 8.3156 1416.0980 0.8650 1420.4557 0.1569 1428.3353 0.2538 1432.0279 7.5107 1439.5596 5.9149 1441.4116 1.2027 1447.8188 8.5973 1449.0185 2.8991 1450.3963 4.0594 1501.7831 0.8590 1503.3479 0.6958 1507.3353 1.5064 1510.7681 4.5895 1513.8769 4.9273 1514.2299 3.9305 1515.6777 0.5177 1516.8381 0.3863 1519.6094 10.9286 1520.1469 4.8632 1520.8544 5.0449 1521.7227 2.3461 1522.8145 6.1093 1525.4724 4.3147 1529.1800 7.3260 1529.8778 1.4856 1531.5749 6.8638 1532.8446 6.2061 1536.1355 1.1391 1541.1874 0.3955 1545.9602 6.4878 1744.4053 2.8881 1751.4982 14.4743 1754.0391 1.5580 1838.5654 321.6383 3013.0082 1.0522 3015.1191 0.2501 3017.4243 1.2375 3021.4242 7.9197 3022.2288 44.0618 3022.3379 24.7235 3023.0857 17.8533 3026.3036 43.0115 3028.7709 64.5741 3028.9679 49.9240 3031.3815 49.4521 3032.7043 31.7499 3035.7346 31.2756 3036.3945 31.3989 3040.2109 25.0888 3041.9883 44.2993 3043.7205 10.4749 3057.1534 1.3723 3065.5755 10.3936 3068.9355 8.5845 3071.0313 46.1937 3071.0478 43.4201 3077.1003 26.7376 3078.2157 26.4863 3085.5556 58.9117 3086.9914 16.5365 3088.8958 19.1918 3102.1494 16.1271 3104.7607 8.0670 3105.6992 26.3763 3106.6347 68.3124 3111.8510 43.0635 3119.5831 5.6590 3124.2954 25.3785 3125.8585 39.6208 3127.9073 75.1892 3141.1147 39.2613 3145.1244 42.7064 3148.4012 29.4833 3163.7938 17.7337 > 0.46578 GHz 0.03696 GHz 0.03534 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$