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	hartrees
Energy at 0K	-305.077624
Energy at 298.15K	-305.083932
Nuclear repulsion energy	224.750478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3242	3040	0.00
2	A_g	3135	2940	0.00
3	A_g	1809	1696	0.00
4	A_g	1566	1469	0.00
5	A_g	1514	1420	0.00
6	A_g	1378	1292	0.00
7	A_g	1094	1026	0.00
8	A_g	727	682	0.00
9	A_g	563	528	0.00
10	A_g	383	359	0.00
11	A_u	3205	3006	9.26
12	A_u	1565	1468	25.07
13	A_u	1063	997	5.02
14	A_u	379	355	8.09
15	A_u	122	115	0.06
16	A_u	61	57	12.51
17	B_g	3205	3006	0.00
18	B_g	1567	1470	0.00
19	B_g	1146	1075	0.00
20	B_g	653	612	0.00
21	B_g	122	114	0.00
22	B_u	3242	3041	14.04
23	B_u	3133	2938	2.44
24	B_u	1787	1675	146.75
25	B_u	1568	1470	34.49
26	B_u	1513	1419	55.93
27	B_u	1218	1142	80.66
28	B_u	989	927	12.95
29	B_u	571	536	45.39
30	B_u	253	238	18.97

Atom	x (Å)	y (Å)	z (Å)
C1	-0.066	0.762	0.000
C2	0.066	-0.762	0.000
C3	1.200	1.579	0.000
C4	-1.200	-1.579	0.000
O5	-1.200	1.259	0.000
O6	1.200	-1.259	0.000
H7	0.940	2.637	0.000
H8	-0.940	-2.637	0.000
H9	1.805	1.345	0.878
H10	1.805	1.345	-0.878
H11	-1.805	-1.345	0.878
H12	-1.805	-1.345	-0.878

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5300	1.5066	2.6014	1.2374	2.3847	2.1280	3.5099	2.1480	2.1480	2.8699	2.8699
C2	1.5300		2.6014	1.5066	2.3847	1.2374	3.5099	2.1280	2.8699	2.8699	2.1480	2.1480
C3	1.5066	2.6014		3.9665	2.4203	2.8383	1.0892	4.7284	1.0926	1.0926	4.2840	4.2840
C4	2.6014	1.5066	3.9665		2.8383	2.4203	4.7284	1.0892	4.2840	4.2840	1.0926	1.0926
O5	1.2374	2.3847	2.4203	2.8383		3.4778	2.5451	3.9048	3.1319	3.1319	2.8140	2.8140
O6	2.3847	1.2374	2.8383	2.4203	3.4778		3.9048	2.5451	2.8140	2.8140	3.1319	3.1319
H7	2.1280	3.5099	1.0892	4.7284	2.5451	3.9048		5.5995	1.7862	1.7862	4.9160	4.9160
H8	3.5099	2.1280	4.7284	1.0892	3.9048	2.5451	5.5995		4.9160	4.9160	1.7862	1.7862
H9	2.1480	2.8699	1.0926	4.2840	3.1319	2.8140	1.7862	4.9160		1.7570	4.5026	4.8332
H10	2.1480	2.8699	1.0926	4.2840	3.1319	2.8140	1.7862	4.9160	1.7570		4.8332	4.5026
H11	2.8699	2.1480	4.2840	1.0926	2.8140	3.1319	4.9160	1.7862	4.5026	4.8332		1.7570
H12	2.8699	2.1480	4.2840	1.0926	2.8140	3.1319	4.9160	1.7862	4.8332	4.5026	1.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.890	C1	C2	O6	118.629
C1	C3	H7	109.074	C1	C3	H9	110.454
C1	C3	H10	110.454	C2	C1	C3	117.890
C2	C1	O5	118.629	C2	C4	H8	109.074
C2	C4	H11	110.454	C2	C4	H12	110.454
C3	C1	O5	123.481	C4	C2	O6	123.481
H7	C3	H9	109.908	H7	C3	H10	109.908
H8	C4	H11	109.908	H8	C4	H12	109.908
H9	C3	H10	107.027	H11	C4	H12	107.027

All results from a given calculation for C₄H₆O₂ (2,3-Butanedione)

using model chemistry: CISD/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C4H6O2 (2,3-Butanedione)

using model chemistry: CISD/6-31G

States and conformations

All results from a given calculation for C₄H₆O₂ (2,3-Butanedione)