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	hartrees
Energy at 0K	-306.132486
Energy at 298.15K	-306.138292
Nuclear repulsion energy	224.407465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3115	3097	0.00
2	A_g	2986	2969	0.00
3	A_g	1733	1723	0.00
4	A_g	1370	1362	0.00
5	A_g	1323	1315	0.00
6	A_g	1237	1230	0.00
7	A_g	963	958	0.00
8	A_g	672	668	0.00
9	A_g	506	503	0.00
10	A_g	352	350	0.00
11	A_u	3057	3040	1.64
12	A_u	1371	1363	20.44
13	A_u	896	891	6.87
14	A_u	333	331	1.90
15	A_u	106	105	0.12
16	A_u	43	43	9.92
17	B_g	3058	3040	0.00
18	B_g	1378	1370	0.00
19	B_g	1015	1009	0.00
20	B_g	604	600	0.00
21	B_g	88	87	0.00
22	B_u	3115	3097	9.85
23	B_u	2986	2969	0.37
24	B_u	1738	1728	213.61
25	B_u	1370	1363	28.24
26	B_u	1307	1299	82.13
27	B_u	1095	1089	85.47
28	B_u	882	877	17.68
29	B_u	520	517	34.95
30	B_u	232	231	14.97

Atom	x (Å)	y (Å)	z (Å)
C1	-0.079	0.773	0.000
C2	0.079	-0.773	0.000
C3	1.202	1.569	0.000
C4	-1.202	-1.569	0.000
O5	-1.202	1.267	0.000
O6	1.202	-1.267	0.000
H7	0.976	2.650	0.000
H8	-0.976	-2.650	0.000
H9	1.816	1.297	0.882
H10	1.816	1.297	-0.882
H11	-1.816	-1.297	0.882
H12	-1.816	-1.297	-0.882

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5551	1.5080	2.5977	1.2258	2.4090	2.1527	3.5387	2.1557	2.1557	2.8433	2.8433
C2	1.5551		2.5977	1.5080	2.4090	1.2258	3.5387	2.1527	2.8433	2.8433	2.1557	2.1557
C3	1.5080	2.5977		3.9530	2.4221	2.8360	1.1037	4.7479	1.1093	1.1093	4.2550	4.2550
C4	2.5977	1.5080	3.9530		2.8360	2.4221	4.7479	1.1037	4.2550	4.2550	1.1093	1.1093
O5	1.2258	2.4090	2.4221	2.8360		3.4918	2.5796	3.9230	3.1445	3.1445	2.7805	2.7805
O6	2.4090	1.2258	2.8360	2.4221	3.4918		3.9230	2.5796	2.7805	2.7805	3.1445	3.1445
H7	2.1527	3.5387	1.1037	4.7479	2.5796	3.9230		5.6476	1.8204	1.8204	4.9149	4.9149
H8	3.5387	2.1527	4.7479	1.1037	3.9230	2.5796	5.6476		4.9149	4.9149	1.8204	1.8204
H9	2.1557	2.8433	1.1093	4.2550	3.1445	2.7805	1.8204	4.9149		1.7646	4.4644	4.8005
H10	2.1557	2.8433	1.1093	4.2550	3.1445	2.7805	1.8204	4.9149	1.7646		4.8005	4.4644
H11	2.8433	2.1557	4.2550	1.1093	2.7805	3.1445	4.9149	1.8204	4.4644	4.8005		1.7646
H12	2.8433	2.1557	4.2550	1.1093	2.7805	3.1445	4.9149	1.8204	4.8005	4.4644	1.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.996	C1	C2	O6	119.584
C1	C3	H7	110.060	C1	C3	H9	109.965
C1	C3	H10	109.965	C2	C1	C3	115.996
C2	C1	O5	119.584	C2	C4	H8	110.060
C2	C4	H11	109.965	C2	C4	H12	109.965
C3	C1	O5	124.420	C4	C2	O6	124.420
H7	C3	H9	110.689	H7	C3	H10	110.689
H8	C4	H11	110.689	H8	C4	H12	110.689
H9	C3	H10	105.380	H11	C4	H12	105.380

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.006
2	C	-0.006
3	C	-0.019
4	C	-0.019
5	O	-0.160
6	O	-0.160
7	H	0.047
8	H	0.047
9	H	0.069
10	H	0.069
11	H	0.069
12	H	0.069

	x	y	z
x	8.596	0.405	0.000
y	0.405	8.021	0.000
z	0.000	0.000	4.962

<r²>	164.260
(<r²>)^1/2	12.816

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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