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	hartrees
Energy at 0K	-306.397960
Energy at 298.15K	-306.403790
Nuclear repulsion energy	223.887328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3084	3067	0.00
2	A_g	2975	2958	0.00
3	A_g	1711	1702	0.00
4	A_g	1415	1408	0.00
5	A_g	1342	1335	0.00
6	A_g	1222	1215	0.00
7	A_g	977	971	0.00
8	A_g	651	647	0.00
9	A_g	499	496	0.00
10	A_g	349	347	0.00
11	A_u	3028	3012	6.45
12	A_u	1420	1413	13.83
13	A_u	923	918	4.65
14	A_u	335	333	3.58
15	A_u	108	108	0.14
16	A_u	48	48	8.82
17	B_g	3029	3012	0.00
18	B_g	1426	1418	0.00
19	B_g	1035	1029	0.00
20	B_g	608	604	0.00
21	B_g	100	99	0.00
22	B_u	3084	3068	18.13
23	B_u	2975	2958	0.70
24	B_u	1721	1712	189.02
25	B_u	1416	1408	23.62
26	B_u	1339	1332	51.72
27	B_u	1095	1089	83.34
28	B_u	868	864	32.58
29	B_u	520	517	34.98
30	B_u	230	229	14.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.084	0.778	0.000
C2	0.084	-0.778	0.000
C3	1.204	1.585	0.000
C4	-1.204	-1.585	0.000
O5	-1.204	1.267	0.000
O6	1.204	-1.267	0.000
H7	0.972	2.657	0.000
H8	-0.972	-2.657	0.000
H9	1.815	1.324	0.879
H10	1.815	1.324	-0.879
H11	-1.815	-1.324	0.879
H12	-1.815	-1.324	-0.879

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5646	1.5199	2.6152	1.2220	2.4161	2.1556	3.5480	2.1621	2.1621	2.8610	2.8610
C2	1.5646		2.6152	1.5199	2.4161	1.2220	3.5480	2.1556	2.8610	2.8610	2.1621	2.1621
C3	1.5199	2.6152		3.9813	2.4287	2.8520	1.0967	4.7680	1.1018	1.1018	4.2834	4.2834
C4	2.6152	1.5199	3.9813		2.8520	2.4287	4.7680	1.0967	4.2834	4.2834	1.1018	1.1018
O5	1.2220	2.4161	2.4287	2.8520		3.4948	2.5822	3.9307	3.1444	3.1444	2.8027	2.8027
O6	2.4161	1.2220	2.8520	2.4287	3.4948		3.9307	2.5822	2.8027	2.8027	3.1444	3.1444
H7	2.1556	3.5480	1.0967	4.7680	2.5822	3.9307		5.6589	1.8059	1.8059	4.9382	4.9382
H8	3.5480	2.1556	4.7680	1.0967	3.9307	2.5822	5.6589		4.9382	4.9382	1.8059	1.8059
H9	2.1621	2.8610	1.1018	4.2834	3.1444	2.8027	1.8059	4.9382		1.7578	4.4924	4.8241
H10	2.1621	2.8610	1.1018	4.2834	3.1444	2.8027	1.8059	4.9382	1.7578		4.8241	4.4924
H11	2.8610	2.1621	4.2834	1.1018	2.8027	3.1444	4.9382	1.8059	4.4924	4.8241		1.7578
H12	2.8610	2.1621	4.2834	1.1018	2.8027	3.1444	4.9382	1.8059	4.8241	4.4924	1.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.948	C1	C2	O6	119.722
C1	C3	H7	109.881	C1	C3	H9	110.089
C1	C3	H10	110.089	C2	C1	C3	115.948
C2	C1	O5	119.722	C2	C4	H8	109.881
C2	C4	H11	110.089	C2	C4	H12	110.089
C3	C1	O5	124.330	C4	C2	O6	124.330
H7	C3	H9	110.450	H7	C3	H10	110.450
H8	C4	H11	110.450	H8	C4	H12	110.450
H9	C3	H10	105.815	H11	C4	H12	105.815

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.271
2	C	0.271
3	C	-0.439
4	C	-0.439
5	O	-0.238
6	O	-0.238
7	H	0.123
8	H	0.123
9	H	0.141
10	H	0.141
11	H	0.141
12	H	0.141

	x	y	z
x	8.512	0.332	0.000
y	0.332	8.131	0.000
z	0.000	0.000	5.104

<r²>	165.367
(<r²>)^1/2	12.860

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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