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	hartrees
Energy at 0K	-305.073979
Energy at 298.15K	-305.080297
Nuclear repulsion energy	224.860915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3245	3034	0.00
2	A_g	3138	2935	0.00
3	A_g	1817	1699	0.00
4	A_g	1567	1466	0.00
5	A_g	1515	1417	0.00
6	A_g	1381	1292	0.00
7	A_g	1095	1024	0.00
8	A_g	730	683	0.00
9	A_g	565	528	0.00
10	A_g	384	359	0.00
11	A_u	3208	3000	9.17
12	A_u	1565	1464	25.16
13	A_u	1064	995	5.04
14	A_u	379	355	8.04
15	A_u	123	115	0.05
16	A_u	61	57	12.46
17	B_g	3208	3000	0.00
18	B_g	1568	1466	0.00
19	B_g	1147	1073	0.00
20	B_g	653	611	0.00
21	B_g	122	114	0.00
22	B_u	3245	3035	13.80
23	B_u	3136	2933	2.36
24	B_u	1797	1680	142.38
25	B_u	1569	1467	33.87
26	B_u	1514	1416	56.60
27	B_u	1220	1141	81.05
28	B_u	991	927	12.63
29	B_u	573	536	45.54
30	B_u	254	237	18.93

Atom	x (Å)	y (Å)	z (Å)
C1	-0.066	0.762	0.000
C2	0.066	-0.762	0.000
C3	1.199	1.580	0.000
C4	-1.199	-1.580	0.000
O5	-1.199	1.258	0.000
O6	1.199	-1.258	0.000
H7	0.938	2.637	0.000
H8	-0.938	-2.637	0.000
H9	1.805	1.346	0.878
H10	1.805	1.346	-0.878
H11	-1.805	-1.346	0.878
H12	-1.805	-1.346	-0.878

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5290	1.5062	2.6007	1.2363	2.3828	2.1276	3.5089	2.1478	2.1478	2.8698	2.8698
C2	1.5290		2.6007	1.5062	2.3828	1.2363	3.5089	2.1276	2.8698	2.8698	2.1478	2.1478
C3	1.5062	2.6007		3.9656	2.4186	2.8375	1.0891	4.7273	1.0926	1.0926	4.2836	4.2836
C4	2.6007	1.5062	3.9656		2.8375	2.4186	4.7273	1.0891	4.2836	4.2836	1.0926	1.0926
O5	1.2363	2.3828	2.4186	2.8375		3.4749	2.5433	3.9037	3.1303	3.1303	2.8140	2.8140
O6	2.3828	1.2363	2.8375	2.4186	3.4749		3.9037	2.5433	2.8140	2.8140	3.1303	3.1303
H7	2.1276	3.5089	1.0891	4.7273	2.5433	3.9037		5.5982	1.7860	1.7860	4.9153	4.9153
H8	3.5089	2.1276	4.7273	1.0891	3.9037	2.5433	5.5982		4.9153	4.9153	1.7860	1.7860
H9	2.1478	2.8698	1.0926	4.2836	3.1303	2.8140	1.7860	4.9153		1.7570	4.5025	4.8332
H10	2.1478	2.8698	1.0926	4.2836	3.1303	2.8140	1.7860	4.9153	1.7570		4.8332	4.5025
H11	2.8698	2.1478	4.2836	1.0926	2.8140	3.1303	4.9153	1.7860	4.5025	4.8332		1.7570
H12	2.8698	2.1478	4.2836	1.0926	2.8140	3.1303	4.9153	1.7860	4.8332	4.5025	1.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.927	C1	C2	O6	118.629
C1	C3	H7	109.069	C1	C3	H9	110.466
C1	C3	H10	110.466	C2	C1	C3	117.927
C2	C1	O5	118.629	C2	C4	H8	109.069
C2	C4	H11	110.466	C2	C4	H12	110.466
C3	C1	O5	123.443	C4	C2	O6	123.443
H7	C3	H9	109.896	H7	C3	H10	109.896
H8	C4	H11	109.896	H8	C4	H12	109.896
H9	C3	H10	107.032	H11	C4	H12	107.032

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

using model chemistry: CID/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: CID/6-31G

States and conformations

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