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	hartrees
Energy at 0K	-306.499511
Energy at 298.15K	-306.505530
Nuclear repulsion energy	225.911645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3162	3051	0.00
2	A_g	3050	2943	0.00
3	A_g	1807	1743	0.00
4	A_g	1452	1402	0.00
5	A_g	1389	1340	0.00
6	A_g	1280	1235	0.00
7	A_g	1010	975	0.00
8	A_g	683	659	0.00
9	A_g	523	505	0.00
10	A_g	359	347	0.00
11	A_u	3111	3002	4.72
12	A_u	1458	1407	15.85
13	A_u	956	922	5.54
14	A_u	353	340	5.12
15	A_u	116	112	0.17
16	A_u	52	51	9.47
17	B_g	3111	3002	0.00
18	B_g	1463	1412	0.00
19	B_g	1073	1035	0.00
20	B_g	628	606	0.00
21	B_g	109	105	0.00
22	B_u	3162	3052	14.32
23	B_u	3050	2943	0.45
24	B_u	1810	1747	217.03
25	B_u	1453	1402	24.81
26	B_u	1382	1334	56.88
27	B_u	1132	1092	84.63
28	B_u	905	874	24.25
29	B_u	538	519	40.12
30	B_u	237	229	15.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.083	0.771	0.000
C2	0.083	-0.771	0.000
C3	1.193	1.575	0.000
C4	-1.193	-1.575	0.000
O5	-1.193	1.250	0.000
O6	1.193	-1.250	0.000
H7	0.958	2.639	0.000
H8	-0.958	-2.639	0.000
H9	1.798	1.316	0.874
H10	1.798	1.316	-0.874
H11	-1.798	-1.316	0.874
H12	-1.798	-1.316	-0.874

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5504	1.5081	2.5948	1.2090	2.3902	2.1392	3.5206	2.1451	2.1451	2.8392	2.8392
C2	1.5504		2.5948	1.5081	2.3902	1.2090	3.5206	2.1392	2.8392	2.8392	2.1451	2.1451
C3	1.5081	2.5948		3.9511	2.4075	2.8253	1.0901	4.7314	1.0946	1.0946	4.2506	4.2506
C4	2.5948	1.5081	3.9511		2.8253	2.4075	4.7314	1.0901	4.2506	4.2506	1.0946	1.0946
O5	1.2090	2.3902	2.4075	2.8253		3.4563	2.5605	3.8969	3.1170	3.1170	2.7782	2.7782
O6	2.3902	1.2090	2.8253	2.4075	3.4563		3.8969	2.5605	2.7782	2.7782	3.1170	3.1170
H7	2.1392	3.5206	1.0901	4.7314	2.5605	3.8969		5.6159	1.7948	1.7948	4.8998	4.8998
H8	3.5206	2.1392	4.7314	1.0901	3.8969	2.5605	5.6159		4.8998	4.8998	1.7948	1.7948
H9	2.1451	2.8392	1.0946	4.2506	3.1170	2.7782	1.7948	4.8998		1.7489	4.4568	4.7876
H10	2.1451	2.8392	1.0946	4.2506	3.1170	2.7782	1.7948	4.8998	1.7489		4.7876	4.4568
H11	2.8392	2.1451	4.2506	1.0946	2.7782	3.1170	4.8998	1.7948	4.4568	4.7876		1.7489
H12	2.8392	2.1451	4.2506	1.0946	2.7782	3.1170	4.8998	1.7948	4.7876	4.4568	1.7489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.068	C1	C2	O6	119.532
C1	C3	H7	109.799	C1	C3	H9	109.995
C1	C3	H10	109.995	C2	C1	C3	116.068
C2	C1	O5	119.532	C2	C4	H8	109.799
C2	C4	H11	109.995	C2	C4	H12	109.995
C3	C1	O5	124.400	C4	C2	O6	124.400
H7	C3	H9	110.479	H7	C3	H10	110.479
H8	C4	H11	110.479	H8	C4	H12	110.479
H9	C3	H10	106.035	H11	C4	H12	106.035

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

using model chemistry: B3LYP/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	0.290
2	C	0.290
3	C	-0.474
4	C	-0.474
5	O	-0.270
6	O	-0.270
7	H	0.141
8	H	0.141
9	H	0.157
10	H	0.157
11	H	0.157
12	H	0.157

	x	y	z
x	8.182	0.213	0.000
y	0.213	7.715	0.000
z	0.000	0.000	5.011

<r²>	162.795
(<r²>)^1/2	12.759

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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