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	hartrees
Energy at 0K	-306.134524
Energy at 298.15K	-306.140318
Nuclear repulsion energy	224.821483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3112	3080	0.00
2	A_g	2990	2959	0.00
3	A_g	1738	1720	0.00
4	A_g	1398	1384	0.00
5	A_g	1330	1316	0.00
6	A_g	1237	1224	0.00
7	A_g	970	960	0.00
8	A_g	666	659	0.00
9	A_g	504	498	0.00
10	A_g	348	345	0.00
11	A_u	3057	3025	2.01
12	A_u	1402	1387	17.76
13	A_u	905	896	6.19
14	A_u	331	328	2.81
15	A_u	105	104	0.20
16	A_u	44	44	9.31
17	B_g	3057	3026	0.00
18	B_g	1408	1393	0.00
19	B_g	1026	1015	0.00
20	B_g	603	597	0.00
21	B_g	92	91	0.00
22	B_u	3112	3080	11.80
23	B_u	2990	2959	0.09
24	B_u	1747	1729	196.04
25	B_u	1399	1384	26.11
26	B_u	1322	1308	74.31
27	B_u	1095	1084	86.19
28	B_u	879	869	22.29
29	B_u	517	511	34.39
30	B_u	228	225	15.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.774	0.000
C2	0.082	-0.774	0.000
C3	1.201	1.569	0.000
C4	-1.201	-1.569	0.000
O5	-1.201	1.262	0.000
O6	1.201	-1.262	0.000
H7	0.977	2.644	0.000
H8	-0.977	-2.644	0.000
H9	1.811	1.299	0.878
H10	1.811	1.299	-0.878
H11	-1.811	-1.299	0.878
H12	-1.811	-1.299	-0.878

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5563	1.5097	2.5962	1.2203	2.4068	2.1495	3.5327	2.1519	2.1519	2.8381	2.8381
C2	1.5563		2.5962	1.5097	2.4068	1.2203	3.5327	2.1495	2.8381	2.8381	2.1519	2.1519
C3	1.5097	2.5962		3.9518	2.4207	2.8318	1.0974	4.7428	1.1026	1.1026	4.2505	4.2505
C4	2.5962	1.5097	3.9518		2.8318	2.4207	4.7428	1.0974	4.2505	4.2505	1.1026	1.1026
O5	1.2203	2.4068	2.4207	2.8318		3.4844	2.5791	3.9126	3.1368	3.1368	2.7759	2.7759
O6	2.4068	1.2203	2.8318	2.4207	3.4844		3.9126	2.5791	2.7759	2.7759	3.1368	3.1368
H7	2.1495	3.5327	1.0974	4.7428	2.5791	3.9126		5.6373	1.8089	1.8089	4.9083	4.9083
H8	3.5327	2.1495	4.7428	1.0974	3.9126	2.5791	5.6373		4.9083	4.9083	1.8089	1.8089
H9	2.1519	2.8381	1.1026	4.2505	3.1368	2.7759	1.8089	4.9083		1.7558	4.4571	4.7905
H10	2.1519	2.8381	1.1026	4.2505	3.1368	2.7759	1.8089	4.9083	1.7558		4.7905	4.4571
H11	2.8381	2.1519	4.2505	1.1026	2.7759	3.1368	4.9083	1.8089	4.4571	4.7905		1.7558
H12	2.8381	2.1519	4.2505	1.1026	2.7759	3.1368	4.9083	1.8089	4.7905	4.4571	1.7558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.715	C1	C2	O6	119.695
C1	C3	H7	110.068	C1	C3	H9	109.948
C1	C3	H10	109.948	C2	C1	C3	115.715
C2	C1	O5	119.695	C2	C4	H8	110.068
C2	C4	H11	109.948	C2	C4	H12	109.948
C3	C1	O5	124.590	C4	C2	O6	124.590
H7	C3	H9	110.625	H7	C3	H10	110.625
H8	C4	H11	110.625	H8	C4	H12	110.625
H9	C3	H10	105.541	H11	C4	H12	105.541

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.272
2	C	0.272
3	C	-0.510
4	C	-0.510
5	O	-0.249
6	O	-0.249
7	H	0.150
8	H	0.150
9	H	0.168
10	H	0.168
11	H	0.168
12	H	0.168

	x	y	z
x	8.526	0.333	0.000
y	0.333	8.090	0.000
z	0.000	0.000	5.112

<r²>	163.680
(<r²>)^1/2	12.794

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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