NIST 08021400373D 1 1.00000 -782.64277 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 29 0 0 0 0 0 0 0 0999 V2000 2.1161 -0.1565 -1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3766 -0.5724 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 -0.8316 -0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 -1.8568 0.1962 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2589 -2.2499 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 -1.6514 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7772 -2.0324 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6406 0.0022 -1.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 -0.6679 -2.0578 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9685 1.2734 -1.0277 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4225 1.9302 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2060 -3.3003 0.6634 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4215 -1.2219 1.4182 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7361 -4.1251 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2676 3.1650 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7312 -5.2591 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 0.6624 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -0.5337 -0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2831 -3.0748 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 2.1951 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 1.2346 0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7352 -4.5053 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6816 -3.5101 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8886 3.7012 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3091 2.8869 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2351 3.8402 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 -5.9165 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7262 -4.8686 -0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7960 -5.8520 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 6 7 1 0 7 12 1 0 7 13 2 0 8 9 2 0 8 10 1 0 10 11 1 0 11 15 1 0 12 14 1 0 14 16 1 0 1 2 2 0 2 6 1 0 6 5 2 0 5 4 1 0 4 3 2 0 1 3 1 0 1 17 1 0 3 18 1 0 5 19 1 0 11 20 1 0 11 21 1 0 14 22 1 0 14 23 1 0 15 24 1 0 15 25 1 0 15 26 1 0 16 27 1 0 16 28 1 0 16 29 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. > 2014-08-02 > 1678-52-0 > B3LYP/6-31G* > 2.9135 debye > -782.642769080 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 30.2564 5.5726 40.4663 1.1776 58.0600 0.5836 66.9462 0.4317 77.4570 3.1565 96.5513 0.6586 116.6487 0.7594 122.5120 6.3790 128.3882 0.6889 179.8788 0.5925 215.2265 2.2517 229.3457 6.5616 262.7988 0.0557 269.8798 0.2969 298.8219 3.1149 325.6816 6.4952 358.2381 2.9808 386.3455 6.6905 427.8303 11.2334 465.6494 1.8739 612.2679 24.1459 615.8674 16.1898 620.7327 5.2078 643.3444 11.6877 717.6824 7.2410 753.1871 3.5181 764.1457 5.2319 787.5765 8.8728 815.9077 11.9747 832.9379 1.5269 836.0687 1.1821 865.9595 23.6708 944.9813 19.1363 947.5429 9.9140 960.0413 1.3998 993.0422 1.0439 1044.7190 22.2837 1052.7428 16.5970 1080.0191 43.9546 1124.8301 239.2061 1137.6818 2.2583 1142.5373 6.4648 1167.9033 25.6998 1191.0518 3.3186 1193.8200 1.2410 1223.2546 11.1740 1285.4894 146.2721 1303.0842 401.4246 1322.2310 101.8979 1327.8949 7.2760 1331.3526 96.1746 1335.8689 197.9881 1424.9662 9.6967 1425.9424 5.7169 1448.0313 10.7487 1451.8695 3.1157 1452.7440 12.4091 1514.2943 6.2087 1514.4976 5.7464 1526.1886 0.2845 1527.9404 4.2421 1529.1516 2.4689 1545.7025 0.5332 1546.7673 0.2128 1607.4409 22.8747 1633.6870 26.9204 1811.3283 313.1567 1821.5742 301.3442 3064.8690 17.7437 3065.4442 12.2734 3065.5753 27.5623 3066.4490 24.8696 3117.9894 3.4272 3123.5609 1.5741 3136.6974 19.3256 3136.8719 20.1209 3150.6045 23.1094 3151.3521 21.7302 3177.2673 19.3294 3183.2549 13.0630 3210.7611 8.9011 > 0.69395 GHz 0.40565 GHz 0.31801 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$