NIST 07071514433D 1 1.00000 -630.20607 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 50 49 0 0 0 0 0 0 0 0999 V2000 7.3568 -0.1785 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0429 -5.0517 2.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -3.8442 2.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1039 -2.9797 1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1574 -1.7729 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 -0.9107 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 0.2765 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2438 -0.3345 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 0.4998 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 -0.2293 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 0.5528 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6145 0.6101 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 1.0864 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7854 1.1530 1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5706 1.7660 1.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2102 2.3034 -1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3703 -1.1547 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3720 -0.3951 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0203 -5.6486 3.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0803 -4.7359 2.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7616 -5.7097 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0805 -4.1910 2.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 -3.2238 3.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1279 -2.6291 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8251 -3.6022 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 -2.1378 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4327 -1.1668 2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2101 -0.5217 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 -1.5643 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 -0.6435 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 -1.2645 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4853 0.7171 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4736 1.4725 -0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8074 -0.4424 -1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8062 -1.2090 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0386 0.7676 1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0425 1.5313 -0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5265 0.0621 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6462 1.5775 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6465 0.8107 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6604 1.4163 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3354 0.3870 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 0.5527 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5102 1.9684 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4809 2.3357 2.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 2.4563 0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3432 1.0048 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7249 2.8196 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2137 2.0211 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3192 3.0317 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 9 10 1 0 5 6 1 0 10 11 1 0 1 11 1 0 3 4 1 0 1 12 1 0 6 7 1 0 7 13 1 0 2 3 1 0 7 14 1 0 7 8 1 0 14 15 1 0 4 5 1 0 13 16 1 0 1 17 1 0 1 18 1 0 2 19 1 0 2 20 1 0 2 21 1 0 3 22 1 0 3 23 1 0 4 24 1 0 4 25 1 0 5 26 1 0 5 27 1 0 6 28 1 0 6 29 1 0 8 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 38 1 0 12 39 1 0 12 40 1 0 13 41 1 0 13 42 1 0 14 43 1 0 14 44 1 0 15 45 1 0 15 46 1 0 15 47 1 0 16 48 1 0 16 49 1 0 16 50 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. > 2015-07-07 > R415740 > B3LYP/6-31G* > 0.0487 debye > -630.206067467 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 27.5992 0.0001 43.0938 0.0012 49.2120 0.0020 62.6958 0.0036 69.7747 0.0060 77.8741 0.0100 84.5609 0.0026 107.0354 0.0180 118.2968 0.0052 130.6406 0.0125 149.1746 0.0017 156.0551 0.0093 166.2288 0.0082 171.3417 0.0148 192.1880 0.0824 216.2005 0.0007 244.6456 0.0041 251.3534 0.0204 253.5973 0.0113 255.6144 0.0087 283.5900 0.0794 292.9106 0.0161 316.0708 0.1278 327.1322 0.0426 363.7618 0.0522 405.1091 0.0443 432.0877 0.2852 445.7544 0.7696 483.9349 0.5095 517.4057 0.4607 600.5880 0.9620 712.3451 0.3014 738.5071 2.9665 739.0238 4.2617 747.2419 0.1587 759.4403 0.8365 783.7741 2.2960 793.3826 1.3395 807.8162 3.7494 852.0216 1.4181 876.3499 0.9782 904.7851 1.0469 908.8040 1.3463 925.9031 2.2343 951.8945 1.0753 976.8077 1.8106 1004.0363 0.4692 1009.4084 1.3548 1022.8350 0.3399 1024.8283 0.8169 1042.4074 0.2331 1046.1558 1.3335 1049.5748 0.0732 1064.9107 0.1891 1068.4926 0.6601 1074.1038 0.1637 1075.6443 0.1159 1090.8993 0.9564 1104.5313 1.5752 1129.2150 2.6795 1143.5080 2.0028 1150.5400 0.4064 1196.7380 3.9402 1216.2975 1.3496 1223.1463 0.8480 1247.2759 0.4448 1257.3246 0.2046 1272.9819 3.0754 1287.3768 1.8194 1306.1373 0.0786 1315.5417 0.1741 1328.9793 0.7524 1336.3289 1.7052 1339.3729 1.4460 1346.1785 0.1647 1348.1616 0.2020 1350.1915 0.3976 1356.5515 0.1985 1370.2239 2.9545 1372.1037 6.9769 1386.5186 2.1683 1403.6815 1.2232 1408.3816 2.2427 1417.6662 0.1796 1425.2837 1.2269 1425.9252 1.4703 1426.9501 0.2220 1438.7971 3.1747 1441.8100 1.3923 1442.2407 0.5552 1443.3717 1.6442 1504.8644 0.1148 1512.2649 1.1800 1514.4125 0.2257 1515.8942 0.2242 1516.3791 0.0947 1519.9781 1.4479 1523.3455 1.2988 1525.6938 3.0852 1529.2884 1.0052 1530.6096 4.0468 1530.6861 5.5139 1530.8292 5.6100 1533.6025 1.1920 1536.4291 3.5906 1539.2655 2.9005 1542.1140 12.1442 1542.6137 0.3497 1546.4679 0.0762 1547.2339 2.6056 3009.5384 0.0201 3011.1075 0.3273 3013.9471 6.3372 3015.2349 9.5730 3017.8331 15.7934 3023.9853 18.9869 3027.3087 42.7103 3028.1654 35.0925 3032.4093 1.4489 3034.1829 75.1395 3036.4568 2.6039 3041.0051 31.4929 3041.2820 63.6158 3041.6437 19.4246 3044.3693 4.3000 3046.0321 21.2826 3048.3812 17.4322 3051.0363 20.4628 3051.2022 17.3460 3054.8713 29.0032 3058.8274 13.7756 3063.0018 31.1323 3066.8542 40.3119 3077.7247 22.0528 3080.0334 103.9804 3095.1436 90.4255 3106.0303 70.0119 3106.2318 74.9817 3108.6067 22.2710 3110.1799 41.3391 3110.2033 45.5478 3111.5532 52.9993 3120.5081 57.7656 3127.6318 42.7628 > 0.53904 GHz 0.18082 GHz 0.14797 GHz > Gaussian 09, Revision D.01 > Yvonne Niyonzima $$$$