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	hartrees
Energy at 0K	-305.577077
Energy at 298.15K	-305.583277
Nuclear repulsion energy	225.756264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3207	3035	0.00
2	A_g	3096	2930	0.00
3	A_g	1864	1764	0.00
4	A_g	1518	1437	0.00
5	A_g	1460	1382	0.00
6	A_g	1356	1284	0.00
7	A_g	1051	994	0.00
8	A_g	721	682	0.00
9	A_g	547	518	0.00
10	A_g	373	353	0.00
11	A_u	3170	3000	6.69
12	A_u	1516	1435	19.75
13	A_u	1005	951	4.39
14	A_u	359	339	6.46
15	A_u	130	123	0.01
16	A_u	62	58	9.70
17	B_g	3170	3000	0.00
18	B_g	1518	1437	0.00
19	B_g	1099	1041	0.00
20	B_g	631	597	0.00
21	B_g	131	124	0.00
22	B_u	3207	3036	11.21
23	B_u	3096	2930	1.39
24	B_u	1852	1753	148.42
25	B_u	1518	1437	25.71
26	B_u	1448	1370	56.43
27	B_u	1176	1113	77.41
28	B_u	956	905	11.76
29	B_u	554	525	43.65
30	B_u	246	233	16.31

Atom	x (Å)	y (Å)	z (Å)
C1	-0.076	0.765	0.000
C2	0.076	-0.765	0.000
C3	1.194	1.575	0.000
C4	-1.194	-1.575	0.000
O5	-1.194	1.249	0.000
O6	1.194	-1.249	0.000
H7	0.943	2.638	0.000
H8	-0.943	-2.638	0.000
H9	1.798	1.328	0.880
H10	1.798	1.328	-0.880
H11	-1.798	-1.328	0.880
H12	-1.798	-1.328	-0.880

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5381	1.5064	2.5935	1.2179	2.3810	2.1319	3.5118	2.1459	2.1459	2.8497	2.8497
C2	1.5381		2.5935	1.5064	2.3810	1.2179	3.5118	2.1319	2.8497	2.8497	2.1459	2.1459
C3	1.5064	2.5935		3.9528	2.4104	2.8235	1.0924	4.7237	1.0957	1.0957	4.2608	4.2608
C4	2.5935	1.5064	3.9528		2.8235	2.4104	4.7237	1.0924	4.2608	4.2608	1.0957	1.0957
O5	1.2179	2.3810	2.4104	2.8235		3.4553	2.5487	3.8946	3.1203	3.1203	2.7886	2.7886
O6	2.3810	1.2179	2.8235	2.4104	3.4553		3.8946	2.5487	2.7886	2.7886	3.1203	3.1203
H7	2.1319	3.5118	1.0924	4.7237	2.5487	3.8946		5.6026	1.7954	1.7954	4.9004	4.9004
H8	3.5118	2.1319	4.7237	1.0924	3.8946	2.5487	5.6026		4.9004	4.9004	1.7954	1.7954
H9	2.1459	2.8497	1.0957	4.2608	3.1203	2.7886	1.7954	4.9004		1.7598	4.4708	4.8047
H10	2.1459	2.8497	1.0957	4.2608	3.1203	2.7886	1.7954	4.9004	1.7598		4.8047	4.4708
H11	2.8497	2.1459	4.2608	1.0957	2.7886	3.1203	4.9004	1.7954	4.4708	4.8047		1.7598
H12	2.8497	2.1459	4.2608	1.0957	2.7886	3.1203	4.9004	1.7954	4.8047	4.4708	1.7598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.826	C1	C2	O6	119.065
C1	C3	H7	109.204	C1	C3	H9	110.112
C1	C3	H10	110.112	C2	C1	C3	116.826
C2	C1	O5	119.065	C2	C4	H8	109.204
C2	C4	H11	110.112	C2	C4	H12	110.112
C3	C1	O5	124.109	C4	C2	O6	124.109
H7	C3	H9	110.277	H7	C3	H10	110.277
H8	C4	H11	110.277	H8	C4	H12	110.277
H9	C3	H10	106.838	H11	C4	H12	106.838

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

using model chemistry: CCD/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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All results from a given calculation for C4H6O2 (2,3-Butanedione)

using model chemistry: CCD/6-31G*

States and conformations

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