NIST 07021513063D 1 1.00000 -1431.63653 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 54 56 0 0 0 0 0 0 0 0999 V2000 5.0258 1.5768 0.5235 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5014 1.2556 -0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 1.1222 -1.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4028 1.3381 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8044 1.6701 1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 1.7795 1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 1.8132 2.1277 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6529 1.5901 1.4072 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0468 1.2906 0.1182 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4070 1.0440 -1.6803 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7257 2.0899 2.7200 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 1.0402 -0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 2.2981 -1.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3364 2.0203 -2.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 3.2660 -3.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6038 2.9169 -1.7859 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4726 3.0170 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3723 2.7246 0.2338 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3671 2.3301 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3849 2.1838 -1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5892 2.4971 -2.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1601 1.7562 -2.4002 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4017 1.6318 -1.3547 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1108 1.9819 -0.2335 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5561 3.4985 0.2696 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8358 2.4632 -3.9022 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5226 1.8879 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7670 0.5214 1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1875 0.4548 3.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3849 -0.9169 3.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0690 0.8746 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3980 1.2192 -1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9915 2.2037 3.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 0.2652 -1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8223 0.6354 -0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 2.6892 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6516 3.0690 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.6209 -2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9674 1.2328 -3.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4373 3.0383 -4.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 3.6694 -4.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0953 4.0589 -2.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4605 3.2199 -2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4685 3.4041 1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4804 3.3039 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9691 2.6898 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4513 2.0759 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3080 -0.2533 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8461 0.3182 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6626 1.2276 3.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1187 0.7009 3.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9691 -0.9374 4.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8898 -1.7056 3.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4488 -1.1757 3.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 14 15 1 0 2 10 1 0 6 11 1 0 9 12 1 0 12 13 1 0 17 25 1 0 21 26 2 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 6 1 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 9 1 0 9 8 1 0 8 7 2 0 7 5 1 0 6 5 1 0 4 5 2 0 21 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 20 1 0 20 22 1 0 22 23 2 0 23 24 1 0 19 24 1 0 10 31 1 0 10 32 1 0 11 33 1 0 12 34 1 0 12 35 1 0 13 36 1 0 13 37 1 0 14 38 1 0 14 39 1 0 15 40 1 0 15 41 1 0 15 42 1 0 16 43 1 0 25 44 1 0 25 45 1 0 27 46 1 0 27 47 1 0 28 48 1 0 28 49 1 0 29 50 1 0 29 51 1 0 30 52 1 0 30 53 1 0 30 54 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 > B6009901 > B3LYP/6-31G* > 5.9963 debye > -1431.63652773 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 8.6430 2.2431 13.2647 0.2796 17.0305 0.6707 25.7285 0.8489 29.2671 0.8056 36.1938 4.4128 45.1763 1.1266 53.4728 0.4556 55.4438 0.7513 68.9116 0.0797 79.3979 0.2236 86.3383 0.8104 113.5313 0.0934 115.8335 0.0781 126.5765 1.9916 133.7088 1.4433 157.2856 1.9979 162.9571 1.0585 174.6251 3.7370 209.9165 0.1069 223.1646 6.5073 226.6576 0.0891 237.5113 0.5899 242.1579 5.2441 253.9492 0.2401 254.3811 1.6749 283.8217 3.6000 299.8664 6.2302 329.0304 13.1348 337.5039 4.6598 348.5409 110.4851 362.4103 3.0716 369.9386 3.2941 391.8018 3.9724 404.8037 22.9291 424.1486 191.6580 444.2081 1.3514 445.4500 4.9942 488.1581 2.5619 505.4370 2.5318 524.4670 97.2109 543.2885 12.9924 561.6966 162.4455 562.5085 133.6051 604.1282 87.5638 629.4999 4.9578 637.1900 5.2304 667.4154 14.1659 674.8385 12.6954 679.1751 4.0163 682.7995 14.1517 691.1227 8.3580 707.2265 24.8715 707.9008 48.8739 734.7489 10.4217 743.9276 1.5333 748.5407 5.2319 751.2319 7.9497 767.6252 29.7291 770.9924 19.4661 783.9968 18.8218 788.6142 20.3195 806.9862 5.6296 812.7439 2.4377 872.6659 0.1802 873.3638 4.2806 919.4129 1.2256 920.2374 0.8668 946.1220 7.0724 953.8783 2.9642 1018.2625 19.2428 1021.8070 8.9334 1024.3368 1.6138 1042.1639 44.5397 1043.0883 12.3608 1055.0097 11.1233 1069.8002 0.3901 1071.4886 0.8878 1088.1608 25.6564 1097.6169 108.9927 1121.3629 4.8924 1129.5786 0.8974 1141.6622 5.6352 1142.2601 7.8526 1164.2815 48.9562 1218.0420 24.9007 1222.4729 7.6207 1259.4990 12.0033 1282.4142 46.7471 1287.0976 4.5900 1305.8506 27.0182 1310.0349 21.5824 1312.7349 1.6527 1317.5942 59.7835 1330.5849 146.3695 1336.6551 1.6189 1347.7253 13.5127 1350.7303 0.5555 1352.6439 28.0967 1356.2014 61.8747 1385.4896 3.5985 1393.0090 41.3418 1401.4011 36.3005 1404.4512 14.3741 1410.5139 9.8608 1416.4923 19.9159 1429.6782 24.8773 1431.9708 12.1714 1441.8291 2.4486 1442.9248 3.6808 1468.7764 151.7296 1486.8643 19.6352 1502.2772 10.8807 1512.0061 3.5434 1518.9937 1.1079 1520.8383 0.5870 1527.6727 13.4845 1528.0266 0.9674 1530.0708 1.7999 1530.4912 6.7350 1531.6031 90.7533 1541.2670 3.4635 1542.7547 4.3403 1562.7218 129.8407 1573.3932 135.6159 1611.0336 125.0641 1623.1026 380.9447 1632.2884 418.7566 1690.8486 667.3906 1695.7771 219.8847 1698.6859 501.9406 1840.8009 606.7749 3026.8950 22.2494 3029.9525 15.9947 3039.9708 13.7642 3043.9024 47.9483 3044.5099 13.5082 3048.4793 34.8210 3054.4010 8.8339 3071.5490 2.0187 3081.4503 30.5388 3085.8841 4.1211 3088.7032 10.8634 3089.4922 28.2644 3110.5058 68.5756 3112.3926 47.7666 3114.3323 39.0800 3116.4633 42.7760 3136.5880 16.5131 3147.1107 8.6772 3475.8331 1307.2348 3574.0092 51.2270 3586.2001 55.7335 3682.8482 34.8132 3698.9841 126.4614 3703.9177 77.6110 > 0.25178 GHz 0.05597 GHz 0.04782 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$