NIST 08021506553D 1 1.00000 -2241.05199 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. 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33 1 0 0 0 0 3 34 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 9 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 8 10 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 15 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 29 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 21 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 25 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 25 26 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 27 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 28 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 32 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 30 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 31 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 32 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 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. > 2015-08-02 > U353498 > B3LYP/6-31G* > 0.7114 debye > -2241.05199182 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 6.1791 0.0234 9.2807 0.0621 13.2452 0.0466 19.2324 1.1414 21.6506 0.8347 28.0421 0.5251 32.9934 0.1491 36.7144 0.3861 38.1917 0.5200 39.4367 1.7049 42.1957 0.3301 53.1291 0.5145 56.6212 0.0299 57.7401 1.3134 67.5542 3.3620 70.2248 1.1514 82.1133 0.0121 86.8485 0.9155 95.7353 0.0974 96.4726 0.1613 103.5322 0.2057 106.1757 1.5389 124.0396 1.0869 125.3375 0.1029 128.6771 0.0993 132.0974 0.3201 133.3941 0.0963 143.6837 0.3462 144.7158 0.1002 152.5570 0.7571 156.4926 0.1009 166.1146 0.4716 169.8099 0.1977 172.2620 0.1491 173.5120 0.0380 187.9404 6.4019 190.1876 0.3369 205.6386 0.3728 268.6938 2.5979 277.0792 0.5193 278.2925 6.6940 298.2088 4.4833 308.0768 2.8581 349.2032 0.0506 369.1377 26.9347 384.2486 14.7044 387.6905 5.7734 404.8287 10.5177 429.9369 0.3553 478.0577 2.9197 485.0103 0.4541 490.1490 0.8071 492.6880 1.4552 540.5569 0.1267 543.7730 0.5165 590.5182 3.1099 593.0298 8.8581 701.4899 0.0880 703.4430 11.5287 733.3490 65.9185 733.4551 44.8731 739.3946 5.3273 740.0780 6.3209 740.1355 7.8359 743.1116 0.0425 743.6838 0.0361 752.8181 2.7330 753.2415 3.0737 770.2102 0.1385 770.3365 0.7440 802.2601 0.1838 802.4041 1.4485 808.3875 0.0399 850.7124 0.0461 851.5442 0.1091 895.3442 0.0213 899.8194 7.1552 928.0908 3.7700 928.6144 2.7369 930.4417 5.8671 980.4466 22.9746 986.5325 0.5331 992.7790 1.2190 993.5346 1.3815 999.8549 5.8658 1000.2299 3.4697 1005.8486 28.2087 1013.9689 2.9140 1036.4478 0.7122 1038.1763 0.0091 1042.0926 6.6814 1044.4092 3.3997 1051.4648 0.2153 1053.4882 0.2540 1061.6884 0.5535 1062.7102 2.8269 1064.2798 1.3661 1068.8414 25.6107 1071.2796 2.6401 1072.3633 2.4330 1073.6917 3.2542 1075.3901 2.5581 1081.6498 5.7379 1082.1481 5.7693 1108.9908 1.0726 1115.7833 0.0367 1124.3909 0.7521 1125.0324 0.7709 1127.7556 9.1491 1128.0381 3.4853 1168.6999 2.0255 1190.9603 827.0073 1208.2451 14.3772 1216.4427 42.5088 1220.2906 11.6551 1235.2911 1.8207 1235.8256 1.6665 1244.6965 7.2578 1245.3211 1.1830 1268.1384 7.2108 1268.3597 1.5567 1276.5685 0.6985 1278.1448 0.4395 1278.7854 0.4164 1292.4212 319.4831 1302.2063 0.1203 1302.8084 5.3615 1309.8441 2.8481 1310.6638 27.0756 1331.5931 0.1171 1332.5018 0.0766 1336.5773 1.8927 1337.3390 58.6991 1338.1169 0.7231 1338.8208 1.4039 1340.2603 0.4691 1343.5153 0.2615 1343.9313 2.3827 1345.7317 2.4777 1348.8754 0.8914 1349.1623 3.2385 1353.6186 0.1992 1355.3299 0.2269 1356.5798 0.8541 1357.0600 2.3760 1364.7810 6.5048 1369.7233 10.6080 1372.9328 1.1170 1396.9683 12.1339 1398.0930 1.2936 1415.0345 80.6560 1417.8428 4.6975 1420.5046 46.0807 1426.9463 1.7448 1428.0628 0.8083 1428.1665 3.3150 1429.2414 1.0442 1434.7071 1.4918 1444.7236 10.0025 1446.0499 5.9274 1489.7730 23.0584 1493.0563 0.0049 1513.1579 2.9901 1513.2574 2.6680 1514.2528 0.0089 1514.6744 0.0312 1514.9950 4.9147 1515.2556 3.7524 1516.1420 0.1011 1517.7338 2.7349 1518.0251 2.9433 1519.4062 0.8308 1519.6067 1.8404 1519.7258 1.8551 1520.0542 0.7224 1526.0021 0.2031 1526.2693 0.1465 1533.7999 1.4640 1534.1388 1.7057 1534.4037 9.7402 1540.7620 0.0274 1541.1444 0.0180 1545.2226 5.6031 1545.6081 5.5917 1817.8269 313.0741 1818.8785 16.0672 3012.4309 0.1920 3012.7052 0.1600 3014.0524 0.2271 3014.2556 0.3318 3016.7205 1.8117 3016.9312 1.7929 3017.9412 2.4005 3018.0834 2.2292 3023.6149 1.9821 3023.8354 1.8937 3029.8991 131.3069 3030.0207 144.4802 3034.7006 2.4475 3034.8668 2.2744 3037.8594 0.6867 3038.1930 0.7469 3042.7249 3.3533 3042.9663 3.2642 3044.0415 6.4825 3045.3632 0.0958 3046.8527 22.5193 3047.0330 24.4717 3048.6883 0.0350 3053.2436 7.4681 3053.3442 6.5276 3054.6710 25.6105 3054.7899 25.5259 3058.8629 52.0997 3066.3700 0.5882 3066.5717 0.5321 3067.6337 0.0002 3072.6153 1.3197 3077.2766 97.6249 3077.3793 135.2871 3083.8976 36.9005 3084.7601 34.6481 3086.0978 0.4036 3094.2950 41.2779 3094.4457 38.0612 3096.3782 53.2453 3096.4894 55.5653 3098.6072 26.2375 3098.9475 25.8810 3104.1854 64.2948 3140.1440 26.0928 3141.0069 26.2411 3156.9075 19.6406 3157.2855 19.5939 > 0.09558 GHz 0.01096 GHz 0.00997 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$