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	hartrees
Energy at 0K	-304.976689
Energy at 298.15K	-304.982492
Nuclear repulsion energy	228.097891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3107	3073	0.00
2	A_g	2978	2946	0.00
3	A_g	1770	1750	0.00
4	A_g	1365	1350	0.00
5	A_g	1342	1328	0.00
6	A_g	1252	1238	0.00
7	A_g	966	955	0.00
8	A_g	697	689	0.00
9	A_g	515	509	0.00
10	A_g	356	352	0.00
11	A_u	3041	3008	0.33
12	A_u	1360	1346	28.97
13	A_u	888	878	8.69
14	A_u	330	326	2.51
15	A_u	100	99	0.61
16	A_u	31	31	12.35
17	B_g	3041	3008	0.00
18	B_g	1368	1353	0.00
19	B_g	1020	1009	0.00
20	B_g	599	593	0.00
21	B_g	80	80	0.00
22	B_u	3108	3074	4.55
23	B_u	2978	2946	3.75
24	B_u	1779	1760	244.26
25	B_u	1366	1351	34.15
26	B_u	1310	1295	147.13
27	B_u	1115	1103	69.66
28	B_u	897	887	12.00
29	B_u	524	518	37.38
30	B_u	237	234	18.72

Atom	x (Å)	y (Å)	z (Å)
C1	-0.075	0.761	0.000
C2	0.075	-0.761	0.000
C3	1.185	1.531	0.000
C4	-1.185	-1.531	0.000
O5	-1.185	1.245	0.000
O6	1.185	-1.245	0.000
H7	0.975	2.605	0.000
H8	-0.975	-2.605	0.000
H9	1.794	1.246	0.871
H10	1.794	1.246	-0.871
H11	-1.794	-1.246	0.871
H12	-1.794	-1.246	-0.871

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5295	1.4767	2.5464	1.2105	2.3693	2.1222	3.4843	2.1191	2.1191	2.7827	2.7827
C2	1.5295		2.5464	1.4767	2.3693	1.2105	3.4843	2.1222	2.7827	2.7827	2.1191	2.1191
C3	1.4767	2.5464		3.8717	2.3866	2.7764	1.0946	4.6659	1.1010	1.1010	4.1650	4.1650
C4	2.5464	1.4767	3.8717		2.7764	2.3866	4.6659	1.0946	4.1650	4.1650	1.1010	1.1010
O5	1.2105	2.3693	2.3866	2.7764		3.4378	2.5518	3.8564	3.1039	3.1039	2.7092	2.7092
O6	2.3693	1.2105	2.7764	2.3866	3.4378		3.8564	2.5518	2.7092	2.7092	3.1039	3.1039
H7	2.1222	3.4843	1.0946	4.6659	2.5518	3.8564		5.5631	1.8106	1.8106	4.8229	4.8229
H8	3.4843	2.1222	4.6659	1.0946	3.8564	2.5518	5.5631		4.8229	4.8229	1.8106	1.8106
H9	2.1191	2.7827	1.1010	4.1650	3.1039	2.7092	1.8106	4.8229		1.7430	4.3694	4.7042
H10	2.1191	2.7827	1.1010	4.1650	3.1039	2.7092	1.8106	4.8229	1.7430		4.7042	4.3694
H11	2.7827	2.1191	4.1650	1.1010	2.7092	3.1039	4.8229	1.8106	4.3694	4.7042		1.7430
H12	2.7827	2.1191	4.1650	1.1010	2.7092	3.1039	4.8229	1.8106	4.7042	4.3694	1.7430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.770	C1	C2	O6	119.245
C1	C3	H7	110.358	C1	C3	H9	109.733
C1	C3	H10	109.733	C2	C1	C3	115.770
C2	C1	O5	119.245	C2	C4	H8	110.358
C2	C4	H11	109.733	C2	C4	H12	109.733
C3	C1	O5	124.985	C4	C2	O6	124.985
H7	C3	H9	111.104	H7	C3	H10	111.104
H8	C4	H11	111.104	H8	C4	H12	111.104
H9	C3	H10	104.665	H11	C4	H12	104.665

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

using model chemistry: LSDA/cc-pVTZ

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	0.117
2	C	0.117
3	C	-0.324
4	C	-0.324
5	O	-0.197
6	O	-0.197
7	H	0.128
8	H	0.128
9	H	0.138
10	H	0.138
11	H	0.138
12	H	0.138

	x	y	z
x	9.273	0.419	0.000
y	0.419	8.635	0.000
z	0.000	0.000	5.670

<r²>	159.490
(<r²>)^1/2	12.629

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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