NIST 07021513093D 1 1.00000 -567.98461 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 42 60 0 0 0 0 0 0 0 0999 V2000 -1.4959 -0.3177 -0.7287 B 0 0 0 0 0 0 0 0 0 0 0 0 -3.1105 -0.8848 -0.2722 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.2698 1.0830 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 -1.0177 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8714 0.0685 -1.7580 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 1.3144 -1.4117 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.0801 -0.1821 0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7529 0.1991 0.9820 B 0 0 0 0 0 0 0 0 0 0 0 0 -3.2975 -2.0537 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2775 0.3918 -0.7017 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 1.4396 1.3232 B 0 0 0 0 0 0 0 0 0 0 0 0 -4.3602 -0.2533 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9135 1.8320 0.2959 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.2426 1.8072 2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 2.3955 -0.1513 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.2668 1.2437 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7447 2.5849 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 1.7534 -1.4077 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.8474 3.4892 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 1.6896 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9604 -0.4296 -2.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3855 0.1133 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4476 -0.9987 2.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8149 2.4637 -2.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3476 -2.0222 1.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 -1.4426 1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1225 -2.5277 1.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5401 -1.9712 1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -3.0647 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 -0.2985 2.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 -1.5247 2.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 -2.6114 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3123 -2.7306 2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3312 -0.8525 2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0794 -0.7475 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8482 -3.1220 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1141 -3.2261 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8123 -1.3725 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 -1.2786 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5912 -2.6372 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3637 -3.6589 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6299 -3.7527 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 9 1 0 0 0 0 2 8 1 0 0 0 0 2 7 1 0 0 0 0 2 1 1 0 0 0 0 3 16 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 3 11 1 0 0 0 0 3 7 1 0 0 0 0 3 1 1 0 0 0 0 5 21 1 0 0 0 0 5 2 1 0 0 0 0 5 1 1 0 0 0 0 6 20 1 0 0 0 0 6 18 1 0 0 0 0 6 5 1 0 0 0 0 6 15 1 0 0 0 0 6 1 1 0 0 0 0 7 23 1 0 0 0 0 7 1 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 11 1 0 0 0 0 8 7 1 0 0 0 0 10 22 1 0 0 0 0 10 5 1 0 0 0 0 10 2 1 0 0 0 0 10 8 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 7 1 0 0 0 0 13 17 1 0 0 0 0 13 15 1 0 0 0 0 13 11 1 0 0 0 0 15 19 1 0 0 0 0 15 11 1 0 0 0 0 18 24 1 0 0 0 0 18 10 1 0 0 0 0 18 5 1 0 0 0 0 18 13 1 0 0 0 0 18 15 1 0 0 0 0 23 25 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 25 26 1 0 0 0 0 25 32 1 0 0 0 0 25 33 1 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 26 35 1 0 0 0 0 27 28 1 0 0 0 0 27 36 1 0 0 0 0 27 37 1 0 0 0 0 28 29 1 0 0 0 0 28 38 1 0 0 0 0 28 39 1 0 0 0 0 29 40 1 0 0 0 0 29 41 1 0 0 0 0 29 42 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. > 2015-07-02 > 20740-05-0 > B3LYP/6-31G* > 5.3620 debye > -567.984607874 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.1985 1.2322 42.7947 0.6461 74.9384 0.0196 113.1401 0.2549 121.1643 0.2534 161.8112 0.0606 190.5933 0.5097 208.4629 0.0512 249.5077 0.0007 274.1829 0.0409 322.7792 0.0373 399.4922 0.3192 447.2227 0.4035 449.5805 0.0986 488.4923 0.1385 493.4083 0.9014 523.2767 0.0886 534.4685 0.0929 567.9810 0.0779 573.2018 0.0716 577.4805 0.0128 586.5701 0.1422 595.9791 0.5668 641.0940 0.2236 654.8632 0.8010 672.6810 0.0367 680.8151 1.4110 705.8592 0.5127 729.2918 11.4383 733.0784 5.2232 734.5487 4.1236 739.3841 3.4414 740.8113 7.6579 743.3301 8.2244 753.3000 0.3417 758.7758 0.1772 760.5190 0.4174 766.0568 0.6050 774.0156 0.6545 781.4672 1.0966 786.7672 0.3295 788.6351 0.2798 790.2081 0.1089 796.2643 0.6723 806.0812 3.4010 858.4907 3.3496 873.5648 0.0989 884.3331 0.0537 904.0759 0.3544 907.4807 1.0134 926.4217 0.8344 934.3898 0.3085 934.8874 1.9640 941.5096 0.5468 947.5438 0.4884 950.6083 0.0473 951.7595 0.3438 955.6051 0.3272 958.8924 0.2943 960.0134 0.1596 960.5760 0.2423 964.4109 0.0110 968.2081 0.0112 973.3479 0.2450 985.9013 0.0922 1000.8886 1.0137 1022.8192 3.2611 1030.8292 3.7999 1038.7489 0.6535 1047.4951 20.4425 1064.6421 3.3945 1074.1211 0.8768 1098.2342 28.7236 1133.8394 3.4417 1150.6941 2.2063 1151.9311 1.4422 1168.9999 1.5173 1235.1168 2.8558 1249.2672 0.2813 1274.3578 1.9581 1307.2424 1.1400 1327.7163 2.4253 1350.1876 1.0208 1352.4667 1.1965 1368.3528 0.2304 1396.9008 8.7581 1416.5905 4.7884 1428.1862 1.8054 1445.0957 1.5433 1509.6079 4.8613 1513.5518 6.9521 1517.1928 1.1080 1521.6814 1.3365 1530.6412 6.2370 1533.4612 0.3305 1543.6355 4.2030 2695.7513 25.2311 2697.6305 10.2833 2701.6549 62.0498 2706.3859 142.6984 2712.0656 43.5398 2719.1964 45.0487 2720.1025 145.7040 2726.8823 94.3279 2741.5235 72.1744 2768.7895 71.5839 3016.6867 1.3641 3019.8462 4.0201 3029.1576 52.9269 3041.3006 1.3219 3043.4616 10.0294 3044.5921 55.2070 3058.4282 11.9400 3063.1643 11.0215 3073.5847 32.5384 3092.2806 59.8453 3109.1460 61.4686 3109.8254 11.9092 3114.9186 39.1672 3236.8209 1.5704 > 1.11894 GHz 0.22739 GHz 0.21807 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$