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	hartrees
Energy at 0K	-58.154136
Energy at 298.15K	-58.160077
Nuclear repulsion energy	120.575967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3170	3062	0.00
2	A_g	3061	2956	0.00
3	A_g	1786	1724	0.00
4	A_g	1457	1407	0.00
5	A_g	1401	1353	0.00
6	A_g	1280	1236	0.00
7	A_g	1003	969	0.00
8	A_g	679	656	0.00
9	A_g	511	493	0.00
10	A_g	350	338	0.00
11	A_u	3127	3019	22.22
12	A_u	1458	1408	24.33
13	A_u	956	923	6.20
14	A_u	352	340	4.17
15	A_u	114	110	0.01
16	A_u	57	55	11.90
17	B_g	3126	3019	0.00
18	B_g	1463	1413	0.00
19	B_g	1059	1023	0.00
20	B_g	615	593	0.00
21	B_g	112	108	0.00
22	B_u	3171	3062	30.95
23	B_u	3061	2956	3.26
24	B_u	1779	1718	262.72
25	B_u	1458	1408	32.53
26	B_u	1390	1342	59.10
27	B_u	1121	1082	83.18
28	B_u	908	877	16.65
29	B_u	529	511	38.72
30	B_u	230	222	15.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.081	0.782	0.000
C2	0.081	-0.782	0.000
C3	1.209	1.597	0.000
C4	-1.209	-1.597	0.000
O5	-1.209	1.271	0.000
O6	1.209	-1.271	0.000
H7	0.968	2.670	0.000
H8	-0.968	-2.670	0.000
H9	1.817	1.337	0.883
H10	1.817	1.337	-0.883
H11	-1.817	-1.337	0.883
H12	-1.817	-1.337	-0.883

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5733	1.5258	2.6336	1.2291	2.4247	2.1590	3.5643	2.1652	2.1652	2.8781	2.8781
C2	1.5733		2.6336	1.5258	2.4247	1.2291	3.5643	2.1590	2.8781	2.8781	2.1652	2.1652
C3	1.5258	2.6336		4.0065	2.4400	2.8678	1.0992	4.7901	1.1034	1.1034	4.3061	4.3061
C4	2.6336	1.5258	4.0065		2.8678	2.4400	4.7901	1.0992	4.3061	4.3061	1.1034	1.1034
O5	1.2291	2.4247	2.4400	2.8678		3.5077	2.5877	3.9476	3.1526	3.1526	2.8191	2.8191
O6	2.4247	1.2291	2.8678	2.4400	3.5077		3.9476	2.5877	2.8191	2.8191	3.1526	3.1526
H7	2.1590	3.5643	1.0992	4.7901	2.5877	3.9476		5.6794	1.8105	1.8105	4.9582	4.9582
H8	3.5643	2.1590	4.7901	1.0992	3.9476	2.5877	5.6794		4.9582	4.9582	1.8105	1.8105
H9	2.1652	2.8781	1.1034	4.3061	3.1526	2.8191	1.8105	4.9582		1.7669	4.5106	4.8444
H10	2.1652	2.8781	1.1034	4.3061	3.1526	2.8191	1.8105	4.9582	1.7669		4.8444	4.5106
H11	2.8781	2.1652	4.3061	1.1034	2.8191	3.1526	4.9582	1.8105	4.5106	4.8444		1.7669
H12	2.8781	2.1652	4.3061	1.1034	2.8191	3.1526	4.9582	1.8105	4.8444	4.5106	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.368	C1	C2	O6	119.307
C1	C3	H7	109.601	C1	C3	H9	109.839
C1	C3	H10	109.839	C2	C1	C3	116.368
C2	C1	O5	119.307	C2	C4	H8	109.601
C2	C4	H11	109.839	C2	C4	H12	109.839
C3	C1	O5	124.325	C4	C2	O6	124.325
H7	C3	H9	110.564	H7	C3	H10	110.564
H8	C4	H11	110.564	H8	C4	H12	110.564
H9	C3	H10	106.387	H11	C4	H12	106.387

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

using model chemistry: B3LYP/CEP-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	-0.074
2	C	-0.074
3	C	-0.419
4	C	-0.419
5	O	-0.043
6	O	-0.043
7	H	0.203
8	H	0.203
9	H	0.166
10	H	0.166
11	H	0.166
12	H	0.166

	x	y	z
x	8.501	0.127	0.000
y	0.127	7.510	0.000
z	0.000	0.000	4.800

<r²>	136.038
(<r²>)^1/2	11.664

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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