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	hartrees
Energy at 0K	-306.499337
Energy at 298.15K	-306.505345
Nuclear repulsion energy	225.236989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3169	3055	0.00
2	A_g	3055	2945	0.00
3	A_g	1788	1724	0.00
4	A_g	1460	1408	0.00
5	A_g	1401	1351	0.00
6	A_g	1281	1235	0.00
7	A_g	1015	979	0.00
8	A_g	687	662	0.00
9	A_g	520	501	0.00
10	A_g	362	349	0.00
11	A_u	3116	3004	4.69
12	A_u	1463	1411	23.34
13	A_u	961	927	5.11
14	A_u	352	339	5.93
15	A_u	112	108	0.04
16	A_u	49	47	12.81
17	B_g	3116	3004	0.00
18	B_g	1468	1416	0.00
19	B_g	1066	1028	0.00
20	B_g	619	597	0.00
21	B_g	111	107	0.00
22	B_u	3169	3056	12.56
23	B_u	3055	2945	0.66
24	B_u	1787	1723	271.47
25	B_u	1462	1409	31.72
26	B_u	1394	1344	71.53
27	B_u	1135	1094	80.77
28	B_u	916	883	22.98
29	B_u	544	525	40.07
30	B_u	238	230	16.92

Atom	x (Å)	y (Å)	z (Å)
C1	-0.076	0.773	0.000
C2	0.076	-0.773	0.000
C3	1.194	1.582	0.000
C4	-1.194	-1.582	0.000
O5	-1.194	1.258	0.000
O6	1.194	-1.258	0.000
H7	0.949	2.645	0.000
H8	-0.949	-2.645	0.000
H9	1.801	1.330	0.875
H10	1.801	1.330	-0.875
H11	-1.801	-1.330	0.875
H12	-1.801	-1.330	-0.875

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5542	1.5056	2.6074	1.2179	2.3955	2.1341	3.5282	2.1450	2.1450	2.8576	2.8576
C2	1.5542		2.6074	1.5056	2.3955	1.2179	3.5282	2.1341	2.8576	2.8576	2.1450	2.1450
C3	1.5056	2.6074		3.9642	2.4090	2.8404	1.0905	4.7395	1.0953	1.0953	4.2681	4.2681
C4	2.6074	1.5056	3.9642		2.8404	2.4090	4.7395	1.0905	4.2681	4.2681	1.0953	1.0953
O5	1.2179	2.3955	2.4090	2.8404		3.4681	2.5523	3.9108	3.1211	3.1211	2.7986	2.7986
O6	2.3955	1.2179	2.8404	2.4090	3.4681		3.9108	2.5523	2.7986	2.7986	3.1211	3.1211
H7	2.1341	3.5282	1.0905	4.7395	2.5523	3.9108		5.6205	1.7954	1.7954	4.9123	4.9123
H8	3.5282	2.1341	4.7395	1.0905	3.9108	2.5523	5.6205		4.9123	4.9123	1.7954	1.7954
H9	2.1450	2.8576	1.0953	4.2681	3.1211	2.7986	1.7954	4.9123		1.7508	4.4780	4.8081
H10	2.1450	2.8576	1.0953	4.2681	3.1211	2.7986	1.7954	4.9123	1.7508		4.8081	4.4780
H11	2.8576	2.1450	4.2681	1.0953	2.7986	3.1211	4.9123	1.7954	4.4780	4.8081		1.7508
H12	2.8576	2.1450	4.2681	1.0953	2.7986	3.1211	4.9123	1.7954	4.8081	4.4780	1.7508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.882	C1	C2	O6	119.074
C1	C3	H7	109.546	C1	C3	H9	110.122
C1	C3	H10	110.122	C2	C1	C3	116.882
C2	C1	O5	119.074	C2	C4	H8	109.546
C2	C4	H11	110.122	C2	C4	H12	110.122
C3	C1	O5	124.045	C4	C2	O6	124.045
H7	C3	H9	110.448	H7	C3	H10	110.448
H8	C4	H11	110.448	H8	C4	H12	110.448
H9	C3	H10	106.110	H11	C4	H12	106.110

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

using model chemistry: B3LYP/6-31+G**

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	0.423
2	C	0.423
3	C	-0.558
4	C	-0.558
5	O	-0.413
6	O	-0.413
7	H	0.179
8	H	0.179
9	H	0.184
10	H	0.184
11	H	0.184
12	H	0.184

	x	y	z
x	9.294	-0.054	0.000
y	-0.054	8.403	0.000
z	0.000	0.000	5.534

<r²>	164.493
(<r²>)^1/2	12.825

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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