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	hartrees
Energy at 0K	-305.590284
Energy at 298.15K	-305.596430
Nuclear repulsion energy	225.297271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3195	3042	0.00
2	A_g	3085	2938	0.00
3	A_g	1828	1740	0.00
4	A_g	1513	1441	0.00
5	A_g	1453	1384	0.00
6	A_g	1347	1282	0.00
7	A_g	1044	995	0.00
8	A_g	712	678	0.00
9	A_g	539	513	0.00
10	A_g	370	353	0.00
11	A_u	3157	3007	7.94
12	A_u	1513	1440	19.03
13	A_u	999	951	4.23
14	A_u	353	336	6.72
15	A_u	126	120	0.00
16	A_u	59	56	9.83
17	B_g	3157	3007	0.00
18	B_g	1515	1443	0.00
19	B_g	1092	1040	0.00
20	B_g	626	596	0.00
21	B_g	128	121	0.00
22	B_u	3195	3043	13.28
23	B_u	3085	2938	1.81
24	B_u	1807	1721	170.06
25	B_u	1514	1441	26.58
26	B_u	1443	1374	53.76
27	B_u	1171	1115	76.08
28	B_u	947	902	13.15
29	B_u	548	522	42.47
30	B_u	244	232	16.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.076	0.767	0.000
C2	0.076	-0.767	0.000
C3	1.198	1.574	0.000
C4	-1.198	-1.574	0.000
O5	-1.198	1.254	0.000
O6	1.198	-1.254	0.000
H7	0.950	2.638	0.000
H8	-0.950	-2.638	0.000
H9	1.801	1.324	0.880
H10	1.801	1.324	-0.880
H11	-1.801	-1.324	0.880
H12	-1.801	-1.324	-0.880

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5421	1.5078	2.5959	1.2224	2.3890	2.1339	3.5159	2.1470	2.1470	2.8500	2.8500
C2	1.5421		2.5959	1.5078	2.3890	1.2224	3.5159	2.1339	2.8500	2.8500	2.1470	2.1470
C3	1.5078	2.5959		3.9555	2.4168	2.8275	1.0929	4.7280	1.0963	1.0963	4.2619	4.2619
C4	2.5959	1.5078	3.9555		2.8275	2.4168	4.7280	1.0929	4.2619	4.2619	1.0963	1.0963
O5	1.2224	2.3890	2.4168	2.8275		3.4677	2.5554	3.8998	3.1264	3.1264	2.7894	2.7894
O6	2.3890	1.2224	2.8275	2.4168	3.4677		3.8998	2.5554	2.7894	2.7894	3.1264	3.1264
H7	2.1339	3.5159	1.0929	4.7280	2.5554	3.8998		5.6082	1.7967	1.7967	4.9031	4.9031
H8	3.5159	2.1339	4.7280	1.0929	3.8998	2.5554	5.6082		4.9031	4.9031	1.7967	1.7967
H9	2.1470	2.8500	1.0963	4.2619	3.1264	2.7894	1.7967	4.9031		1.7605	4.4707	4.8048
H10	2.1470	2.8500	1.0963	4.2619	3.1264	2.7894	1.7967	4.9031	1.7605		4.8048	4.4707
H11	2.8500	2.1470	4.2619	1.0963	2.7894	3.1264	4.9031	1.7967	4.4707	4.8048		1.7605
H12	2.8500	2.1470	4.2619	1.0963	2.7894	3.1264	4.9031	1.7967	4.8048	4.4707	1.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.664	C1	C2	O6	119.118
C1	C3	H7	109.235	C1	C3	H9	110.067
C1	C3	H10	110.067	C2	C1	C3	116.664
C2	C1	O5	119.118	C2	C4	H8	109.235
C2	C4	H11	110.067	C2	C4	H12	110.067
C3	C1	O5	124.218	C4	C2	O6	124.218
H7	C3	H9	110.315	H7	C3	H10	110.315
H8	C4	H11	110.315	H8	C4	H12	110.315
H9	C3	H10	106.820	H11	C4	H12	106.820

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

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

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