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	hartrees
Energy at 0K	-304.545050
Energy at 298.15K	-304.551517
Nuclear repulsion energy	227.121089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3325	3002	0.00
2	A_g	3215	2903	0.00
3	A_g	1940	1752	0.00
4	A_g	1616	1459	0.00
5	A_g	1579	1426	0.00
6	A_g	1433	1294	0.00
7	A_g	1145	1034	0.00
8	A_g	757	683	0.00
9	A_g	590	533	0.00
10	A_g	399	360	0.00
11	A_u	3284	2965	8.89
12	A_u	1622	1464	28.44
13	A_u	1112	1004	7.23
14	A_u	405	366	11.42
15	A_u	122	110	0.57
16	A_u	61	55	14.93
17	B_g	3284	2965	0.00
18	B_g	1625	1467	0.00
19	B_g	1205	1088	0.00
20	B_g	696	629	0.00
21	B_g	118	107	0.00
22	B_u	3325	3003	14.48
23	B_u	3215	2903	2.74
24	B_u	1908	1723	246.17
25	B_u	1618	1461	35.85
26	B_u	1577	1424	60.58
27	B_u	1267	1144	90.21
28	B_u	1029	929	11.83
29	B_u	596	538	57.15
30	B_u	265	239	21.53

Atom	x (Å)	y (Å)	z (Å)
C1	-0.068	0.757	0.000
C2	0.068	-0.757	0.000
C3	1.185	1.573	0.000
C4	-1.185	-1.573	0.000
O5	-1.185	1.239	0.000
O6	1.185	-1.239	0.000
H7	0.929	2.622	0.000
H8	-0.929	-2.622	0.000
H9	1.788	1.343	0.870
H10	1.788	1.343	-0.870
H11	-1.788	-1.343	0.870
H12	-1.788	-1.343	-0.870

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5209	1.4955	2.5843	1.2161	2.3573	2.1145	3.4870	2.1319	2.1319	2.8505	2.8505
C2	1.5209		2.5843	1.4955	2.3573	1.2161	3.4870	2.1145	2.8505	2.8505	2.1319	2.1319
C3	1.4955	2.5843		3.9392	2.3934	2.8124	1.0791	4.6977	1.0829	1.0829	4.2544	4.2544
C4	2.5843	1.4955	3.9392		2.8124	2.3934	4.6977	1.0791	4.2544	4.2544	1.0829	1.0829
O5	1.2161	2.3573	2.3934	2.8124		3.4290	2.5262	3.8692	3.0991	3.0991	2.7909	2.7909
O6	2.3573	1.2161	2.8124	2.3934	3.4290		3.8692	2.5262	2.7909	2.7909	3.0991	3.0991
H7	2.1145	3.4870	1.0791	4.6977	2.5262	3.8692		5.5630	1.7684	1.7684	4.8847	4.8847
H8	3.4870	2.1145	4.6977	1.0791	3.8692	2.5262	5.5630		4.8847	4.8847	1.7684	1.7684
H9	2.1319	2.8505	1.0829	4.2544	3.0991	2.7909	1.7684	4.8847		1.7394	4.4724	4.7988
H10	2.1319	2.8505	1.0829	4.2544	3.0991	2.7909	1.7684	4.8847	1.7394		4.7988	4.4724
H11	2.8505	2.1319	4.2544	1.0829	2.7909	3.0991	4.8847	1.7684	4.4724	4.7988		1.7394
H12	2.8505	2.1319	4.2544	1.0829	2.7909	3.0991	4.8847	1.7684	4.7988	4.4724	1.7394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.906	C1	C2	O6	118.497
C1	C3	H7	109.362	C1	C3	H9	110.528
C1	C3	H10	110.528	C2	C1	C3	117.906
C2	C1	O5	118.497	C2	C4	H8	109.362
C2	C4	H11	110.528	C2	C4	H12	110.528
C3	C1	O5	123.597	C4	C2	O6	123.597
H7	C3	H9	109.764	H7	C3	H10	109.764
H8	C4	H11	109.764	H8	C4	H12	109.764
H9	C3	H10	106.864	H11	C4	H12	106.864

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

using model chemistry: HF/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	0.399
2	C	0.399
3	C	-0.513
4	C	-0.513
5	O	-0.503
6	O	-0.503
7	H	0.205
8	H	0.205
9	H	0.206
10	H	0.206
11	H	0.206
12	H	0.206

	x	y	z
x	7.709	-0.529	0.000
y	-0.529	6.274	0.000
z	0.000	0.000	4.326

<r²>	162.365
(<r²>)^1/2	12.742

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

using model chemistry: HF/6-31G

States and conformations

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