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	hartrees
Energy at 0K	-303.611576
Energy at 298.15K	-303.617811
Nuclear repulsion energy	223.943132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3151	3014	0.00
2	A_g	3060	2927	0.00
3	A_g	1746	1670	0.00
4	A_g	1545	1477	0.00
5	A_g	1467	1403	0.00
6	A_g	1273	1218	0.00
7	A_g	1040	995	0.00
8	A_g	669	640	0.00
9	A_g	553	529	0.00
10	A_g	374	358	0.00
11	A_u	3120	2985	9.36
12	A_u	1556	1488	21.33
13	A_u	1042	997	5.21
14	A_u	390	373	2.83
15	A_u	128	122	1.19
16	A_u	81	78	5.98
17	B_g	3120	2985	0.00
18	B_g	1559	1491	0.00
19	B_g	1128	1079	0.00
20	B_g	673	643	0.00
21	B_g	110	105	0.00
22	B_u	3151	3014	15.09
23	B_u	3060	2927	2.11
24	B_u	1734	1659	44.36
25	B_u	1546	1478	24.55
26	B_u	1467	1403	59.59
27	B_u	1162	1111	77.97
28	B_u	919	879	22.37
29	B_u	538	515	30.74
30	B_u	246	235	16.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.081	0.764	0.000
C2	0.081	-0.764	0.000
C3	1.219	1.555	0.000
C4	-1.219	-1.555	0.000
O5	-1.219	1.260	0.000
O6	1.219	-1.260	0.000
H7	0.992	2.627	0.000
H8	-0.992	-2.627	0.000
H9	1.814	1.297	0.886
H10	1.814	1.297	-0.886
H11	-1.814	-1.297	0.886
H12	-1.814	-1.297	-0.886

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5376	1.5216	2.5833	1.2405	2.4060	2.1494	3.5113	2.1588	2.1588	2.8347	2.8347
C2	1.5376		2.5833	1.5216	2.4060	1.2405	3.5113	2.1494	2.8347	2.8347	2.1588	2.1588
C3	1.5216	2.5833		3.9513	2.4551	2.8151	1.0952	4.7301	1.0980	1.0980	4.2561	4.2561
C4	2.5833	1.5216	3.9513		2.8151	2.4551	4.7301	1.0952	4.2561	4.2561	1.0980	1.0980
O5	1.2405	2.4060	2.4551	2.8151		3.5059	2.5991	3.8932	3.1596	3.1596	2.7707	2.7707
O6	2.4060	1.2405	2.8151	2.4551	3.5059		3.8932	2.5991	2.7707	2.7707	3.1596	3.1596
H7	2.1494	3.5113	1.0952	4.7301	2.5991	3.8932		5.6155	1.7967	1.7967	4.9043	4.9043
H8	3.5113	2.1494	4.7301	1.0952	3.8932	2.5991	5.6155		4.9043	4.9043	1.7967	1.7967
H9	2.1588	2.8347	1.0980	4.2561	3.1596	2.7707	1.7967	4.9043		1.7716	4.4597	4.7987
H10	2.1588	2.8347	1.0980	4.2561	3.1596	2.7707	1.7967	4.9043	1.7716		4.7987	4.4597
H11	2.8347	2.1588	4.2561	1.0980	2.7707	3.1596	4.9043	1.7967	4.4597	4.7987		1.7716
H12	2.8347	2.1588	4.2561	1.0980	2.7707	3.1596	4.9043	1.7967	4.7987	4.4597	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.221	C1	C2	O6	119.627
C1	C3	H7	109.369	C1	C3	H9	109.942
C1	C3	H10	109.942	C2	C1	C3	115.221
C2	C1	O5	119.627	C2	C4	H8	109.369
C2	C4	H11	109.942	C2	C4	H12	109.942
C3	C1	O5	125.152	C4	C2	O6	125.152
H7	C3	H9	110.009	H7	C3	H10	110.009
H8	C4	H11	110.009	H8	C4	H12	110.009
H9	C3	H10	107.552	H11	C4	H12	107.552

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

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

using model chemistry: CCD/3-21G*

States and conformations

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