NIST 07021513093D 1 1.00000 -1430.57647 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 50 51 0 0 1 0 0 0 0 0999 V2000 0.9681 -1.7872 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 -2.7620 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 -1.4469 1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 -0.8296 1.8572 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6303 -1.8786 2.3848 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3787 -1.5818 3.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 -2.6117 4.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8101 -3.5281 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4618 2.6668 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 1.2792 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3577 0.4744 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 1.1438 -1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 2.5438 -1.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 3.3091 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 -1.0550 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8572 -3.1645 -1.6135 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9693 -2.7355 -2.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0695 -1.7616 -2.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9457 -1.3767 -3.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8541 -0.5151 -2.7358 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 -1.7632 -4.4275 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8808 -0.0251 -3.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 1.1899 -4.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1190 -3.4319 -3.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 0.4532 -2.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4797 1.2767 -2.8287 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9514 0.0146 -3.6967 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0091 -0.6156 -1.8988 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 -1.5925 4.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9555 -0.5775 3.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 -2.3980 5.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5314 -2.5800 3.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8692 -3.6221 4.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2966 -4.0397 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3462 -4.2784 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 -2.8577 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1978 3.2398 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3611 0.7869 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 3.0340 -2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 4.3912 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 -1.1021 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5475 -3.8469 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1848 -0.8320 -4.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7124 0.2299 -2.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2188 1.5896 -5.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 1.9765 -3.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 0.9155 -5.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 -2.7138 -4.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 -4.2200 -3.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1755 -3.8704 -4.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 1 15 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 10 9 2 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 12 25 1 0 0 0 0 13 12 1 0 0 0 0 13 39 1 0 0 0 0 14 13 2 0 0 0 0 14 40 1 0 0 0 0 15 41 1 1 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 24 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 15 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 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 > 23191-75-5 > B3LYP/6-31G* > 3.1498 debye > -1430.57647282 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.7066 0.0447 24.7036 0.6129 29.8441 0.0448 38.1911 0.6516 51.9481 0.2367 59.7556 2.1648 69.4826 1.3175 74.0215 1.2548 90.9673 3.0355 95.2147 1.2119 101.4949 0.5974 104.6768 0.2295 116.5876 0.5649 135.7843 0.8728 145.6145 2.4817 151.9927 0.0053 160.3002 1.0599 173.2721 0.6295 209.9120 0.2389 220.4092 2.1959 230.4214 2.9388 245.8125 1.2178 266.9203 0.3842 282.3245 0.5305 294.5620 0.3433 300.6670 1.7546 330.6071 1.8872 342.1801 0.2413 348.5182 17.2995 357.6908 8.1954 374.6502 3.2586 389.7768 1.5169 396.5969 7.5700 404.4823 9.7041 431.9554 28.3992 440.2704 36.9290 450.2689 3.4479 484.0075 3.3713 486.2205 4.4769 521.8893 0.2888 564.1779 0.3172 577.0052 2.6058 602.4414 2.3784 604.4194 1.1581 610.4564 2.0793 617.9892 1.9542 655.6852 5.1886 664.2175 5.7269 683.2272 10.6440 732.3543 15.4159 759.8811 3.8833 762.8898 9.9524 776.9660 15.0545 779.3944 15.2087 779.7557 17.5748 801.0933 7.7365 806.3917 1.4305 844.7032 3.4661 856.8810 7.9455 865.2891 2.0192 888.5982 2.5712 891.3905 0.1162 902.3977 1.7812 963.9549 2.6464 992.4636 0.1451 1003.1677 28.4252 1012.4825 28.2366 1028.3563 0.5867 1043.8090 108.3637 1055.8945 35.9537 1064.0035 24.8898 1067.4551 8.1914 1079.7819 59.7693 1086.3147 12.3303 1109.5794 82.3319 1129.3772 21.3910 1133.5528 96.5738 1137.3799 200.7425 1143.6863 187.3131 1158.5677 23.6456 1167.8228 170.6528 1189.0184 106.4049 1203.8551 21.4264 1207.5112 39.0942 1208.4553 49.5738 1214.7678 58.0466 1249.7239 848.4684 1284.5010 12.8082 1289.9088 69.5604 1325.7629 92.4037 1337.6209 39.6180 1341.9601 59.6979 1343.1230 56.4137 1344.0974 7.6367 1349.3714 67.4102 1360.7032 129.8354 1417.5899 7.8664 1419.0553 16.4353 1420.7694 21.5985 1442.2947 20.6619 1442.6943 30.5390 1443.3177 11.0732 1446.9978 0.7132 1489.1127 12.7297 1495.3279 9.3645 1500.8936 8.9445 1512.8038 62.9140 1514.5816 10.3078 1516.2751 10.8019 1517.6643 10.4823 1517.8383 7.0754 1521.0585 24.8092 1531.6633 392.5325 1536.2231 3.0368 1537.9288 6.1942 1539.1600 15.8053 1630.5849 3.6188 1661.6635 4.7593 1670.4539 59.6162 1693.6880 132.0205 1755.6603 236.7775 1769.0309 243.0101 3057.9887 21.1687 3058.3271 38.6945 3058.7171 13.0876 3064.7032 32.1681 3070.3171 5.7459 3089.6074 34.2361 3090.7283 31.1152 3120.6331 27.5550 3125.6148 28.1308 3135.6362 12.2159 3136.4932 12.2988 3139.4598 18.4625 3140.0164 6.4115 3155.6219 22.9001 3157.4915 23.4041 3157.6725 6.5799 3160.4828 2.0220 3188.6385 5.9002 3205.8003 25.4459 3233.9747 4.1346 3239.2798 5.6965 3638.9364 50.6584 > 0.22866 GHz 0.14768 GHz 0.13599 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$