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	hartrees
Energy at 0K	-302.980380
Energy at 298.15K	-302.986885
Nuclear repulsion energy	227.572986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3316	2993	0.00
2	A_g	3222	2908	0.00
3	A_g	1963	1772	0.00
4	A_g	1621	1463	0.00
5	A_g	1571	1418	0.00
6	A_g	1362	1229	0.00
7	A_g	1123	1014	0.00
8	A_g	718	648	0.00
9	A_g	591	533	0.00
10	A_g	401	362	0.00
11	A_u	3276	2957	5.12
12	A_u	1640	1480	27.96
13	A_u	1112	1004	9.74
14	A_u	427	386	6.76
15	A_u	130	118	2.39
16	A_u	78	70	8.75
17	B_g	3276	2957	0.00
18	B_g	1644	1484	0.00
19	B_g	1217	1098	0.00
20	B_g	732	661	0.00
21	B_g	110	99	0.00
22	B_u	3316	2993	12.43
23	B_u	3221	2907	1.09
24	B_u	1940	1751	173.05
25	B_u	1623	1465	31.27
26	B_u	1570	1417	76.12
27	B_u	1245	1123	97.20
28	B_u	983	887	20.24
29	B_u	579	523	47.69
30	B_u	270	244	21.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.083	0.758	0.000
C2	0.083	-0.758	0.000
C3	1.196	1.545	0.000
C4	-1.196	-1.545	0.000
O5	-1.196	1.231	0.000
O6	1.196	-1.231	0.000
H7	0.975	2.602	0.000
H8	-0.975	-2.602	0.000
H9	1.787	1.291	0.872
H10	1.787	1.291	-0.872
H11	-1.787	-1.291	0.872
H12	-1.787	-1.291	-0.872

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5251	1.5015	2.5579	1.2095	2.3647	2.1257	3.4763	2.1310	2.1310	2.8044	2.8044
C2	1.5251		2.5579	1.5015	2.3647	1.2095	3.4763	2.1257	2.8044	2.8044	2.1310	2.1310
C3	1.5015	2.5579		3.9075	2.4124	2.7760	1.0798	4.6806	1.0834	1.0834	4.2075	4.2075
C4	2.5579	1.5015	3.9075		2.7760	2.4124	4.6806	1.0798	4.2075	4.2075	1.0834	1.0834
O5	1.2095	2.3647	2.4124	2.7760		3.4326	2.5674	3.8393	3.1084	3.1084	2.7334	2.7334
O6	2.3647	1.2095	2.7760	2.4124	3.4326		3.8393	2.5674	2.7334	2.7334	3.1084	3.1084
H7	2.1257	3.4763	1.0798	4.6806	2.5674	3.8393		5.5570	1.7713	1.7713	4.8524	4.8524
H8	3.4763	2.1257	4.6806	1.0798	3.8393	2.5674	5.5570		4.8524	4.8524	1.7713	1.7713
H9	2.1310	2.8044	1.0834	4.2075	3.1084	2.7334	1.7713	4.8524		1.7435	4.4097	4.7418
H10	2.1310	2.8044	1.0834	4.2075	3.1084	2.7334	1.7713	4.8524	1.7435		4.7418	4.4097
H11	2.8044	2.1310	4.2075	1.0834	2.7334	3.1084	4.8524	1.7713	4.4097	4.7418		1.7435
H12	2.8044	2.1310	4.2075	1.0834	2.7334	3.1084	4.8524	1.7713	4.7418	4.4097	1.7435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.373	C1	C2	O6	119.256
C1	C3	H7	109.795	C1	C3	H9	110.002
C1	C3	H10	110.002	C2	C1	C3	115.373
C2	C1	O5	119.256	C2	C4	H8	109.795
C2	C4	H11	110.002	C2	C4	H12	110.002
C3	C1	O5	125.371	C4	C2	O6	125.371
H7	C3	H9	109.930	H7	C3	H10	109.930
H8	C4	H11	109.930	H8	C4	H12	109.930
H9	C3	H10	107.144	H11	C4	H12	107.144

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

using model chemistry: HF/3-21G*

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	0.441
2	C	0.441
3	C	-0.658
4	C	-0.658
5	O	-0.533
6	O	-0.533
7	H	0.247
8	H	0.247
9	H	0.252
10	H	0.252
11	H	0.252
12	H	0.252

	x	y	z
x	7.117	-0.319	0.000
y	-0.319	5.968	0.000
z	0.000	0.000	4.023

<r²>	160.977
(<r²>)^1/2	12.688

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

using model chemistry: HF/3-21G*

States and conformations

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