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	hartrees
Energy at 0K	-56.685490
Energy at 298.15K	-56.691866
Nuclear repulsion energy	121.399502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3358	3027	0.00
2	A_g	3241	2922	0.00
3	A_g	1896	1709	0.00
4	A_g	1603	1445	0.00
5	A_g	1567	1412	0.00
6	A_g	1443	1301	0.00
7	A_g	1136	1024	0.00
8	A_g	755	680	0.00
9	A_g	578	521	0.00
10	A_g	383	345	0.00
11	A_u	3326	2998	46.65
12	A_u	1605	1447	34.26
13	A_u	1112	1002	4.82
14	A_u	401	361	13.15
15	A_u	119	107	0.53
16	A_u	57	51	17.57
17	B_g	3325	2997	0.00
18	B_g	1607	1449	0.00
19	B_g	1205	1086	0.00
20	B_g	687	620	0.00
21	B_g	114	103	0.00
22	B_u	3359	3028	46.06
23	B_u	3241	2921	15.95
24	B_u	1857	1674	276.79
25	B_u	1604	1446	46.05
26	B_u	1562	1408	42.44
27	B_u	1255	1131	73.14
28	B_u	1025	924	8.18
29	B_u	579	522	60.50
30	B_u	252	227	20.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.070	0.770	0.000
C2	0.070	-0.770	0.000
C3	1.200	1.598	0.000
C4	-1.200	-1.598	0.000
O5	-1.200	1.256	0.000
O6	1.200	-1.256	0.000
H7	0.939	2.650	0.000
H8	-0.939	-2.650	0.000
H9	1.802	1.362	0.874
H10	1.802	1.362	-0.874
H11	-1.802	-1.362	0.874
H12	-1.802	-1.362	-0.874

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5456	1.5159	2.6234	1.2300	2.3907	2.1343	3.5288	2.1497	2.1497	2.8829	2.8829
C2	1.5456		2.6234	1.5159	2.3907	1.2300	3.5288	2.1343	2.8829	2.8829	2.1497	2.1497
C3	1.5159	2.6234		3.9964	2.4235	2.8541	1.0842	4.7564	1.0876	1.0876	4.3059	4.3059
C4	2.6234	1.5159	3.9964		2.8541	2.4235	4.7564	1.0842	4.3059	4.3059	1.0876	1.0876
O5	1.2300	2.3907	2.4235	2.8541		3.4738	2.5530	3.9152	3.1285	3.1285	2.8256	2.8256
O6	2.3907	1.2300	2.8541	2.4235	3.4738		3.9152	2.5530	2.8256	2.8256	3.1285	3.1285
H7	2.1343	3.5288	1.0842	4.7564	2.5530	3.9152		5.6237	1.7801	1.7801	4.9378	4.9378
H8	3.5288	2.1343	4.7564	1.0842	3.9152	2.5530	5.6237		4.9378	4.9378	1.7801	1.7801
H9	2.1497	2.8829	1.0876	4.3059	3.1285	2.8256	1.7801	4.9378		1.7483	4.5187	4.8452
H10	2.1497	2.8829	1.0876	4.3059	3.1285	2.8256	1.7801	4.9378	1.7483		4.8452	4.5187
H11	2.8829	2.1497	4.3059	1.0876	2.8256	3.1285	4.9378	1.7801	4.5187	4.8452		1.7483
H12	2.8829	2.1497	4.3059	1.0876	2.8256	3.1285	4.9378	1.7801	4.8452	4.5187	1.7483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.934	C1	C2	O6	118.486
C1	C3	H7	109.211	C1	C3	H9	110.226
C1	C3	H10	110.226	C2	C1	C3	117.934
C2	C1	O5	118.486	C2	C4	H8	109.211
C2	C4	H11	110.226	C2	C4	H12	110.226
C3	C1	O5	123.580	C4	C2	O6	123.580
H7	C3	H9	110.093	H7	C3	H10	110.093
H8	C4	H11	110.093	H8	C4	H12	110.093
H9	C3	H10	106.973	H11	C4	H12	106.973

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

using model chemistry: HF/CEP-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	0.007
2	C	0.007
3	C	-0.287
4	C	-0.287
5	O	-0.166
6	O	-0.166
7	H	0.172
8	H	0.172
9	H	0.137
10	H	0.137
11	H	0.137
12	H	0.137

	x	y	z
x	7.996	-0.518	0.000
y	-0.518	6.314	0.000
z	0.000	0.000	4.387

<r²>	135.745
(<r²>)^1/2	11.651

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

using model chemistry: HF/CEP-31G

States and conformations

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