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	hartrees
Energy at 0K	-304.851762
Energy at 298.15K	-304.857509
HF Energy	-304.851762
Nuclear repulsion energy	227.086998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3133	3074	0.00
2	A_g	3002	2945	0.00
3	A_g	1794	1760	0.00
4	A_g	1404	1378	0.00
5	A_g	1366	1340	0.00
6	A_g	1275	1251	0.00
7	A_g	977	959	0.00
8	A_g	700	686	0.00
9	A_g	518	508	0.00
10	A_g	356	350	0.00
11	A_u	3070	3012	0.06
12	A_u	1402	1375	31.52
13	A_u	904	887	10.78
14	A_u	329	323	2.14
15	A_u	100	98	1.18
16	A_u	27	27	10.80
17	B_g	3070	3012	0.00
18	B_g	1409	1382	0.00
19	B_g	1029	1010	0.00
20	B_g	606	594	0.00
21	B_g	70	69	0.00
22	B_u	3134	3074	4.78
23	B_u	3002	2945	3.01
24	B_u	1800	1766	201.96
25	B_u	1405	1378	33.86
26	B_u	1339	1313	139.89
27	B_u	1124	1103	80.24
28	B_u	906	889	8.23
29	B_u	521	511	34.02
30	B_u	235	230	18.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.076	0.761	0.000
C2	0.076	-0.761	0.000
C3	1.192	1.534	0.000
C4	-1.192	-1.534	0.000
O5	-1.192	1.248	0.000
O6	1.192	-1.248	0.000
H7	0.982	2.613	0.000
H8	-0.982	-2.613	0.000
H9	1.804	1.255	0.876
H10	1.804	1.255	-0.876
H11	-1.804	-1.255	0.876
H12	-1.804	-1.255	-0.876

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5296	1.4854	2.5525	1.2182	2.3761	2.1326	3.4934	2.1324	2.1324	2.7965	2.7965
C2	1.5296		2.5525	1.4854	2.3761	1.2182	3.4934	2.1326	2.7965	2.7965	2.1324	2.1324
C3	1.4854	2.5525		3.8864	2.4019	2.7827	1.0988	4.6826	1.1046	1.1046	4.1868	4.1868
C4	2.5525	1.4854	3.8864		2.7827	2.4019	4.6826	1.0988	4.1868	4.1868	1.1046	1.1046
O5	1.2182	2.3761	2.4019	2.7827		3.4526	2.5670	3.8669	3.1222	3.1222	2.7220	2.7220
O6	2.3761	1.2182	2.7827	2.4019	3.4526		3.8669	2.5670	2.7220	2.7220	3.1222	3.1222
H7	2.1326	3.4934	1.0988	4.6826	2.5670	3.8669		5.5825	1.8132	1.8132	4.8468	4.8468
H8	3.4934	2.1326	4.6826	1.0988	3.8669	2.5670	5.5825		4.8468	4.8468	1.8132	1.8132
H9	2.1324	2.7965	1.1046	4.1868	3.1222	2.7220	1.8132	4.8468		1.7525	4.3959	4.7323
H10	2.1324	2.7965	1.1046	4.1868	3.1222	2.7220	1.8132	4.8468	1.7525		4.7323	4.3959
H11	2.7965	2.1324	4.1868	1.1046	2.7220	3.1222	4.8468	1.8132	4.3959	4.7323		1.7525
H12	2.7965	2.1324	4.1868	1.1046	2.7220	3.1222	4.8468	1.8132	4.7323	4.3959	1.7525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.681	C1	C2	O6	119.269
C1	C3	H7	110.327	C1	C3	H9	109.959
C1	C3	H10	109.959	C2	C1	C3	115.681
C2	C1	O5	119.269	C2	C4	H8	110.327
C2	C4	H11	109.959	C2	C4	H12	109.959
C3	C1	O5	125.050	C4	C2	O6	125.050
H7	C3	H9	110.746	H7	C3	H10	110.746
H8	C4	H11	110.746	H8	C4	H12	110.746
H9	C3	H10	104.982	H11	C4	H12	104.982

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

using model chemistry: SVWN/6-31G*

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	0.340
2	C	0.340
3	C	-0.628
4	C	-0.628
5	O	-0.365
6	O	-0.365
7	H	0.207
8	H	0.207
9	H	0.222
10	H	0.222
11	H	0.222
12	H	0.222

	x	y	z
x	8.255	0.157	0.000
y	0.157	7.469	0.000
z	0.000	0.000	4.743

<r²>	160.164
(<r²>)^1/2	12.656

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

using model chemistry: SVWN/6-31G*

States and conformations

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