NIST 07021513133D 1 1.00000 -699.59927 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 42 41 0 0 0 0 0 0 0 0999 V2000 0.8836 0.6792 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 1.7981 0.8007 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5247 0.3155 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8164 -0.3114 0.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 -1.6689 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 -2.4870 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5633 -3.9661 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8462 -4.8003 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6430 -6.2811 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 -7.1157 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7230 -8.5964 -0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0055 -9.4309 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7954 -10.9174 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0739 -11.7111 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3751 -12.7495 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5073 -13.4078 1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1342 1.2184 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5372 -0.0832 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 -0.4459 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7206 -2.0579 0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1147 -1.7154 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5386 -2.0495 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1511 -2.3884 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7941 -4.3925 0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 -4.0508 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 -4.3743 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2440 -4.7153 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 -6.7068 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2403 -6.3641 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6928 -6.6896 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3289 -7.0330 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9554 -9.0219 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3204 -8.6793 -1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7732 -9.0079 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4111 -9.3568 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0407 -11.3439 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3722 -10.9794 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8442 -11.3706 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3674 -13.1893 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3469 -14.4678 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9906 -13.3821 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 -12.9360 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 3 17 1 0 3 18 1 0 3 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 6 23 1 0 7 24 1 0 7 25 1 0 8 26 1 0 8 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 10 31 1 0 11 32 1 0 11 33 1 0 12 34 1 0 12 35 1 0 13 36 1 0 13 37 1 0 14 38 1 0 15 39 1 0 16 40 1 0 16 41 1 0 16 42 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. > 2015-07-02 > R86841 > B3LYP/6-31G* > 4.5182 debye > -699.599268379 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.7830 0.3027 19.7740 2.5151 31.3192 0.9590 37.1013 2.0511 44.4710 0.1717 68.4678 0.5644 76.0310 0.8017 82.5417 0.5211 110.3455 0.0158 122.0050 0.0688 131.5019 0.5460 148.1217 0.3869 153.3924 0.3339 155.2321 0.5227 159.6642 0.2184 165.8113 0.1115 181.4937 0.7828 229.1161 0.7883 276.5425 0.6173 299.3272 0.1313 355.3817 1.4746 383.6885 0.1501 447.4313 0.3750 475.8154 0.7066 497.4402 2.4016 530.9793 0.5243 574.6115 6.0312 580.8064 10.7461 600.9764 14.6455 727.9103 28.4289 738.7090 4.8618 742.3089 0.7162 757.2159 0.8134 788.7646 0.6529 831.1132 4.5740 836.8687 0.5130 894.3885 0.7550 918.3461 1.5233 975.6831 2.0151 988.2208 2.9331 998.1416 4.8273 1013.2579 12.7766 1015.7465 25.9245 1023.2523 6.9122 1039.2588 1.4071 1045.9806 1.2674 1059.1562 3.0454 1069.4053 7.1166 1070.4903 1.6675 1073.7201 3.4518 1075.7213 0.5497 1079.9450 10.3310 1088.8616 84.1496 1097.4590 2.0007 1132.1162 5.4692 1186.7414 0.2216 1202.2950 1.6191 1235.7239 0.4714 1245.6451 0.4918 1270.1956 375.0866 1275.1306 141.5106 1281.3537 0.8160 1307.1952 0.3579 1314.3568 1.9707 1319.4135 0.9162 1335.4056 0.0564 1342.9418 0.4000 1343.6974 0.0502 1352.4044 0.2452 1355.0294 0.0164 1356.7984 0.0737 1386.2757 1.7958 1411.4135 1.2966 1421.2115 49.1495 1424.9589 2.3279 1427.4109 1.4566 1433.3914 4.9110 1443.4721 13.3126 1459.4150 9.4716 1496.7136 14.6896 1509.5284 0.1004 1513.4523 1.1278 1514.3399 2.6906 1514.5881 11.6559 1515.0583 0.4183 1517.6577 0.0032 1521.1401 1.2034 1525.0595 1.1543 1529.8135 2.3974 1536.5574 0.6656 1542.9359 3.3940 1547.9406 3.1573 1749.3132 1.5232 1853.5149 357.6812 3008.6490 11.1713 3011.0345 3.3064 3012.4475 4.1316 3015.0546 5.8672 3017.5570 1.7857 3024.7478 0.8321 3028.7053 7.7826 3029.6609 168.7593 3032.8966 6.9272 3033.7764 30.2244 3036.1750 3.5306 3041.6515 4.7239 3053.2063 40.7583 3054.5033 5.1144 3063.4429 8.3410 3065.4319 5.1161 3068.4098 18.2050 3075.4791 18.2841 3075.8324 88.4309 3086.8743 82.5574 3101.4918 79.4687 3122.8743 13.3382 3124.3898 11.6001 3134.3892 12.2996 3153.4196 69.1725 3182.9143 8.0350 > 2.92227 GHz 0.07419 GHz 0.07384 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$