1-Piperazinecarboxaldehyde NIST 06271323103D 1 1.00000 -381.27684 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 18 0 0 0 0 0 0 0 0999 V2000 -1.4183 1.9354 -0.7083 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8212 1.3772 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2420 0.5356 0.0508 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9313 -0.0774 1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7959 0.2443 -1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4283 0.2440 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9429 -0.1796 -0.1877 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 0.5509 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 1.5076 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4910 0.2968 2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 -1.1678 1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2508 0.8518 -1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 -0.8181 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 1.3265 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9558 -0.3061 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9499 -0.0396 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7289 0.2201 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 1.6461 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 5 1 0 3 5 1 0 2 9 1 0 4 10 1 0 4 11 1 0 5 12 1 0 5 13 1 0 6 14 1 0 6 15 1 0 7 16 1 0 8 17 1 0 8 18 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. > 2013-06-27 > 7755-92-2 > 1-Piperazinecarboxaldehyde 1-Formylpiperazine 1-Formylpyrazine 1-Piperazinecarbaldehyde > B3LYP/6-31G* > 4.0082 debye > -381.276839125 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 59.2483 1.5569 209.9105 5.7557 257.5406 0.3806 309.4649 16.7400 329.1506 5.1783 404.9340 2.9608 433.4049 8.0302 478.0524 2.9158 567.1655 37.8122 665.6980 2.5547 801.2011 84.8781 819.0382 4.7305 867.7720 0.1613 901.6978 3.8824 939.0171 0.3710 1019.3783 0.4922 1032.5196 26.5716 1073.1880 34.3843 1090.2623 0.4671 1133.9704 28.7841 1164.9033 23.5247 1197.9703 14.4583 1236.0322 6.2899 1238.4205 56.7656 1301.3587 45.8266 1322.1195 8.9497 1361.5447 24.5978 1388.1052 20.9743 1413.8497 8.3049 1444.2762 21.7033 1446.6916 10.5812 1473.4747 88.2427 1499.3068 3.7133 1507.8337 3.0612 1516.0478 12.8848 1519.9869 0.6984 1531.5943 2.1103 1796.9110 425.1605 2941.9688 49.4540 2952.7458 87.2154 2958.0915 97.9758 3033.9284 33.1861 3042.6687 45.8838 3088.9382 47.6659 3092.0988 39.9051 3106.9990 24.9379 3155.1729 3.8453 3506.3410 0.5734 > 4.07175 GHz 1.54714 GHz 1.23402 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$