NIST 07181217293D 1 1.00000 -763.56740 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 32 0 0 0 0 0 0 0 0999 V2000 0.9192 -1.3876 0.5723 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1992 -1.2750 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -0.1184 -0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1285 1.1852 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9476 1.5658 0.1840 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 0.7673 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2236 -0.6389 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3955 1.4319 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6005 0.7521 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 -0.6299 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4566 -1.3099 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 -2.0234 0.4057 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 2.0459 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0825 3.4073 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1552 4.2272 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4491 3.7006 0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6600 2.3475 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 1.5248 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7775 -2.2156 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 -0.1802 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -0.2016 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3488 2.5087 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5154 1.2939 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5725 -1.1736 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4726 -2.3842 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0728 3.8007 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9846 5.2802 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2861 4.3423 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6596 1.9270 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7664 0.4675 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 30 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. > 2012-07-18 > 16439-95-5 > B3LYP/6-31G* > 1.9932 debye > -763.567402604 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 46.4590 0.1549 54.1894 0.8306 75.2679 1.0825 95.4660 1.0643 147.5934 0.3914 178.9520 0.9292 206.1233 0.7793 279.7585 0.1799 332.2433 0.5785 342.9851 2.0687 376.6836 9.0008 388.9744 1.3019 417.0625 0.5126 443.2260 10.3541 468.2573 0.1563 505.4281 3.0024 543.7134 17.8602 562.8280 5.1057 580.0042 2.6714 591.5917 54.0650 627.6715 0.0928 636.0866 0.8833 650.2999 19.6322 674.2346 17.8046 697.2723 10.1989 709.5466 31.2154 747.0054 0.6716 773.0391 51.5552 782.9630 32.4821 801.8939 1.1103 845.5399 5.4206 865.4719 0.8771 870.7013 0.8024 890.4775 4.6679 938.0720 5.8049 945.3035 2.9935 948.7614 3.1747 978.9444 0.5111 981.6379 0.7419 988.3168 4.9482 1003.9283 0.9153 1017.4513 1.2905 1040.9066 18.9772 1066.5284 2.3759 1071.9827 4.6715 1117.6956 7.9928 1148.0033 9.7153 1175.4167 8.1912 1191.9272 0.5671 1194.3527 1.0259 1219.2466 14.3572 1245.3320 32.1984 1259.4065 53.3612 1278.3578 32.7985 1295.5387 11.5301 1327.6795 90.1236 1348.1720 2.0608 1357.0138 20.6104 1363.0339 29.0374 1372.7853 4.5278 1450.5748 11.3140 1492.8204 9.4858 1507.6864 23.2558 1514.3012 48.2173 1529.8484 11.1920 1546.8506 5.5116 1616.1504 4.2621 1633.1492 28.6907 1649.4512 29.3838 1662.3549 0.5176 1681.5499 92.5818 1805.2852 429.6275 3058.0027 4.8710 3180.4030 8.1553 3181.3234 5.4094 3185.1884 0.5737 3195.3634 10.7992 3196.1580 6.5536 3205.4540 26.2572 3209.4148 19.4041 3214.3292 20.2963 3219.4921 18.5332 3229.0821 5.4850 3580.5746 30.7547 > 0.89341 GHz 0.26741 GHz 0.21193 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$