NIST 08051408473D 1 1.00000 -1079.88026 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 52 52 0 0 0 0 0 0 0 0999 V2000 6.5499 1.6741 -1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3788 0.9695 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5962 1.5389 -2.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7002 2.6351 -1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2942 0.1169 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4841 0.7197 -2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3254 0.0001 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 -0.9867 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3116 2.8228 -2.5965 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0605 3.2845 -0.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 -0.7034 -1.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 -2.0487 -0.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4169 1.7882 -3.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8679 1.7489 -4.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4117 0.9084 -6.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0753 0.6804 -5.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1564 5.0775 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7339 4.9985 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0852 3.6210 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 3.5345 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 2.1570 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4752 0.6440 -1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0589 0.6962 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5839 2.0775 -0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1081 1.0994 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7072 2.0916 -3.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1787 -0.4651 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7516 0.6252 -2.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1152 0.8212 -3.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7449 2.0314 -4.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1360 2.7329 -4.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5132 1.5671 -3.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5476 0.0975 -7.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5748 1.9166 -6.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9254 -0.3483 -4.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5917 6.0723 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8165 4.3489 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1686 4.8661 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1063 5.7623 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7496 5.2485 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7127 2.8563 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0709 3.3701 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 4.2990 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6746 3.7869 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6337 1.3917 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9961 1.9024 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1286 1.3538 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 0.8934 -2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 -0.0718 -1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 0.4291 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0385 2.8412 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5994 2.3360 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 4 9 1 0 4 10 2 0 7 8 1 0 8 11 1 0 8 12 2 0 9 13 1 0 11 22 1 0 13 14 1 0 14 16 1 0 15 16 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 24 1 0 22 23 1 0 23 24 1 0 1 2 1 0 2 5 2 0 5 7 1 0 7 6 2 0 6 3 1 0 1 3 2 0 2 25 1 0 3 26 1 0 5 27 1 0 6 28 1 0 13 29 1 0 13 30 1 0 14 31 1 0 14 32 1 0 15 33 1 0 15 34 1 0 16 35 1 0 17 36 1 0 17 37 1 0 17 38 1 0 18 39 1 0 18 40 1 0 19 41 1 0 19 42 1 0 20 43 1 0 20 44 1 0 21 45 1 0 21 46 1 0 22 47 1 0 22 48 1 0 23 49 1 0 23 50 1 0 24 51 1 0 24 52 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. > 2014-08-05 > U356338 > B3LYP/6-31G* > 3.8133 debye > -1079.88025784 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 7.6132 0.3481 15.8205 0.1904 22.1489 0.5670 31.0732 0.1809 36.5398 0.3263 39.9122 1.4038 50.1569 0.4777 58.3677 0.1519 62.1537 0.3334 78.0461 4.3388 85.3031 1.0972 91.4503 0.4354 97.6976 0.3982 102.5269 1.5913 116.1266 3.8458 144.4996 0.0296 154.7711 0.0200 167.1671 1.6559 170.0321 0.7115 182.5952 1.0652 217.8115 0.7725 236.5017 3.0739 249.0275 0.2513 251.7681 0.0027 260.2324 1.6341 300.3107 0.9184 341.3099 0.9528 351.5148 1.9049 378.0986 5.3310 419.4225 1.2306 424.9379 7.8145 444.1312 6.4265 454.2326 2.1593 487.4682 2.6008 502.8699 18.3162 550.3234 0.9793 604.5429 0.6768 627.0611 11.8131 647.8901 0.2237 662.4041 3.1235 691.3756 2.7258 716.4779 34.6935 739.7431 4.5942 741.9270 71.1896 746.3433 1.0441 769.2210 1.5264 797.8528 2.3262 801.0299 6.1955 814.7111 2.4299 816.4638 2.2705 866.7434 6.3159 882.8136 10.6284 886.9536 11.4133 904.6131 1.4916 950.1888 25.3427 953.2957 13.7692 968.0232 1.5623 981.6511 0.0265 989.9272 0.2111 1002.9065 6.9569 1013.4018 40.2471 1015.2994 3.7411 1022.6692 36.9464 1032.0222 3.3500 1040.1909 12.2005 1044.8487 26.7563 1048.4417 5.3092 1054.9418 6.2561 1069.1808 1.6237 1075.5881 2.7533 1079.4656 0.2885 1091.7778 3.1154 1122.9470 166.0067 1133.5165 420.4994 1148.9286 1.9990 1151.6563 5.8804 1192.1155 2.3354 1205.7732 2.7391 1217.0810 7.4260 1235.0093 9.8728 1254.1844 54.8501 1256.0418 1.0490 1273.5023 115.9989 1291.3631 760.7859 1300.8833 171.4712 1304.9653 13.4494 1313.8893 3.8620 1319.1322 46.5885 1337.7439 10.6809 1340.3440 4.2377 1343.1548 0.3600 1344.3537 4.3471 1347.0401 4.2696 1350.6205 0.1042 1352.4060 1.2135 1354.7602 0.4813 1355.3681 2.3355 1397.2898 1.6177 1422.7597 0.9952 1427.2831 0.1780 1430.0746 5.3004 1438.8888 11.8068 1440.2143 0.7728 1448.5624 17.2484 1475.9410 2.0431 1513.9550 0.1106 1514.3256 0.0574 1515.6837 4.7281 1518.2426 0.4579 1521.7135 0.3750 1528.4155 2.0248 1530.0706 5.4927 1535.9774 0.3474 1538.1848 4.1097 1542.3722 3.2590 1546.1009 6.3728 1550.6525 9.2207 1616.9753 5.8587 1665.9343 0.0294 1734.0196 5.7877 1816.1853 329.6847 1817.6411 294.8040 3011.9492 0.9707 3014.8706 2.9921 3016.0640 0.2572 3024.6193 4.0412 3029.7165 116.6646 3033.5119 1.0964 3038.9630 1.5445 3041.8623 42.6423 3044.5322 7.1091 3047.0816 2.7118 3047.7955 0.3306 3055.3994 61.8889 3062.9167 0.8753 3063.0053 32.5812 3075.2952 94.6135 3089.4669 26.2733 3095.5424 1.2584 3106.6997 66.1718 3111.5757 43.3259 3116.9077 52.8412 3121.6687 22.6761 3142.7798 28.1103 3159.5268 6.0202 3206.6591 6.3347 3217.8923 0.0662 3221.7439 9.4332 3230.9423 1.5780 3239.2013 17.2285 > 0.36259 GHz 0.05526 GHz 0.05261 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$