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	hartrees
Energy at 0K	-306.160222
Energy at 298.15K	-306.166306
HF Energy	-305.872238
Nuclear repulsion energy	225.521929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3210	3047	0.00
2	A_g	3097	2940	0.00
3	A_g	1789	1699	0.00
4	A_g	1506	1430	0.00
5	A_g	1439	1366	0.00
6	A_g	1320	1253	0.00
7	A_g	1035	982	0.00
8	A_g	699	664	0.00
9	A_g	530	503	0.00
10	A_g	367	348	0.00
11	A_u	3165	3004	5.76
12	A_u	1510	1433	18.95
13	A_u	988	938	5.38
14	A_u	350	332	5.50
15	A_u	119	113	0.02
16	A_u	60	57	9.87
17	B_g	3165	3004	0.00
18	B_g	1514	1437	0.00
19	B_g	1088	1033	0.00
20	B_g	627	595	0.00
21	B_g	118	112	0.00
22	B_u	3210	3047	12.99
23	B_u	3097	2940	0.58
24	B_u	1784	1693	171.44
25	B_u	1507	1431	28.11
26	B_u	1432	1360	58.03
27	B_u	1160	1101	81.28
28	B_u	932	885	18.83
29	B_u	543	516	40.24
30	B_u	242	229	16.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.077	0.767	0.000
C2	0.077	-0.767	0.000
C3	1.197	1.571	0.000
C4	-1.197	-1.571	0.000
O5	-1.197	1.255	0.000
O6	1.197	-1.255	0.000
H7	0.955	2.634	0.000
H8	-0.955	-2.634	0.000
H9	1.801	1.319	0.876
H10	1.801	1.319	-0.876
H11	-1.801	-1.319	0.876
H12	-1.801	-1.319	-0.876

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5424	1.5063	2.5926	1.2209	2.3899	2.1328	3.5123	2.1442	2.1442	2.8441	2.8441
C2	1.5424		2.5926	1.5063	2.3899	1.2209	3.5123	2.1328	2.8441	2.8441	2.1442	2.1442
C3	1.5063	2.5926		3.9500	2.4141	2.8260	1.0895	4.7233	1.0935	1.0935	4.2547	4.2547
C4	2.5926	1.5063	3.9500		2.8260	2.4141	4.7233	1.0895	4.2547	4.2547	1.0935	1.0935
O5	1.2209	2.3899	2.4141	2.8260		3.4678	2.5556	3.8958	3.1232	3.1232	2.7849	2.7849
O6	2.3899	1.2209	2.8260	2.4141	3.4678		3.8958	2.5556	2.7849	2.7849	3.1232	3.1232
H7	2.1328	3.5123	1.0895	4.7233	2.5556	3.8958		5.6028	1.7918	1.7918	4.8972	4.8972
H8	3.5123	2.1328	4.7233	1.0895	3.8958	2.5556	5.6028		4.8972	4.8972	1.7918	1.7918
H9	2.1442	2.8441	1.0935	4.2547	3.1232	2.7849	1.7918	4.8972		1.7519	4.4638	4.7952
H10	2.1442	2.8441	1.0935	4.2547	3.1232	2.7849	1.7918	4.8972	1.7519		4.7952	4.4638
H11	2.8441	2.1442	4.2547	1.0935	2.7849	3.1232	4.8972	1.7918	4.4638	4.7952		1.7519
H12	2.8441	2.1442	4.2547	1.0935	2.7849	3.1232	4.8972	1.7918	4.7952	4.4638	1.7519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.505	C1	C2	O6	119.282
C1	C3	H7	109.446	C1	C3	H9	110.115
C1	C3	H10	110.115	C2	C1	C3	116.505
C2	C1	O5	119.282	C2	C4	H8	109.446
C2	C4	H11	110.115	C2	C4	H12	110.115
C3	C1	O5	124.213	C4	C2	O6	124.213
H7	C3	H9	110.333	H7	C3	H10	110.333
H8	C4	H11	110.333	H8	C4	H12	110.333
H9	C3	H10	106.466	H11	C4	H12	106.466

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	0.411
2	C	0.411
3	C	-0.539
4	C	-0.539
5	O	-0.458
6	O	-0.458
7	H	0.192
8	H	0.192
9	H	0.197
10	H	0.197
11	H	0.197
12	H	0.197

	x	y	z
x	7.864	-0.048	0.000
y	-0.048	7.116	0.000
z	0.000	0.000	4.628

<r²>	163.331
(<r²>)^1/2	12.780

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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