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	hartrees
Energy at 0K	-306.555573
Energy at 298.15K	-306.561605
Nuclear repulsion energy	225.776993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3152	3046	0.00
2	A_g	3049	2946	0.00
3	A_g	1795	1734	0.00
4	A_g	1476	1426	0.00
5	A_g	1408	1361	0.00
6	A_g	1277	1234	0.00
7	A_g	1018	984	0.00
8	A_g	682	659	0.00
9	A_g	523	505	0.00
10	A_g	361	349	0.00
11	A_u	3103	2998	11.39
12	A_u	1475	1425	23.31
13	A_u	969	936	5.45
14	A_u	352	340	4.69
15	A_u	114	110	0.11
16	A_u	54	52	10.30
17	B_g	3103	2998	0.00
18	B_g	1480	1430	0.00
19	B_g	1077	1041	0.00
20	B_g	630	609	0.00
21	B_g	109	105	0.00
22	B_u	3152	3046	21.91
23	B_u	3049	2946	1.36
24	B_u	1796	1735	244.02
25	B_u	1477	1427	34.00
26	B_u	1403	1356	75.86
27	B_u	1138	1100	81.91
28	B_u	912	882	25.84
29	B_u	545	527	40.70
30	B_u	239	231	15.59

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.773	0.000
C2	0.082	-0.773	0.000
C3	1.191	1.579	0.000
C4	-1.191	-1.579	0.000
O5	-1.191	1.253	0.000
O6	1.191	-1.253	0.000
H7	0.953	2.642	0.000
H8	-0.953	-2.642	0.000
H9	1.800	1.330	0.873
H10	1.800	1.330	-0.873
H11	-1.800	-1.330	0.873
H12	-1.800	-1.330	-0.873

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5548	1.5064	2.6008	1.2090	2.3928	2.1356	3.5241	2.1476	2.1476	2.8527	2.8527
C2	1.5548		2.6008	1.5064	2.3928	1.2090	3.5241	2.1356	2.8527	2.8527	2.1476	2.1476
C3	1.5064	2.6008		3.9559	2.4045	2.8322	1.0890	4.7339	1.0934	1.0934	4.2627	4.2627
C4	2.6008	1.5064	3.9559		2.8322	2.4045	4.7339	1.0890	4.2627	4.2627	1.0934	1.0934
O5	1.2090	2.3928	2.4045	2.8322		3.4579	2.5541	3.9021	3.1168	3.1168	2.7938	2.7938
O6	2.3928	1.2090	2.8322	2.4045	3.4579		3.9021	2.5541	2.7938	2.7938	3.1168	3.1168
H7	2.1356	3.5241	1.0890	4.7339	2.5541	3.9021		5.6163	1.7893	1.7893	4.9103	4.9103
H8	3.5241	2.1356	4.7339	1.0890	3.9021	2.5541	5.6163		4.9103	4.9103	1.7893	1.7893
H9	2.1476	2.8527	1.0934	4.2627	3.1168	2.7938	1.7893	4.9103		1.7469	4.4756	4.8045
H10	2.1476	2.8527	1.0934	4.2627	3.1168	2.7938	1.7893	4.9103	1.7469		4.8045	4.4756
H11	2.8527	2.1476	4.2627	1.0934	2.7938	3.1168	4.9103	1.7893	4.4756	4.8045		1.7469
H12	2.8527	2.1476	4.2627	1.0934	2.7938	3.1168	4.9103	1.7893	4.8045	4.4756	1.7469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.328	C1	C2	O6	119.413
C1	C3	H7	109.692	C1	C3	H9	110.385
C1	C3	H10	110.385	C2	C1	C3	116.328
C2	C1	O5	119.413	C2	C4	H8	109.692
C2	C4	H11	110.385	C2	C4	H12	110.385
C3	C1	O5	124.259	C4	C2	O6	124.259
H7	C3	H9	110.143	H7	C3	H10	110.143
H8	C4	H11	110.143	H8	C4	H12	110.143
H9	C3	H10	106.040	H11	C4	H12	106.040

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

using model chemistry: B3LYP/6-311G*

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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Number	Element	Mulliken
1	C	0.230
2	C	0.230
3	C	-0.675
4	C	-0.675
5	O	-0.271
6	O	-0.271
7	H	0.235
8	H	0.235
9	H	0.241
10	H	0.241
11	H	0.241
12	H	0.241

	x	y	z
x	8.373	0.188	0.000
y	0.188	7.700	0.000
z	0.000	0.000	4.994

<r²>	163.676
(<r²>)^1/2	12.794

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

using model chemistry: B3LYP/6-311G*

States and conformations

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