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	hartrees
Energy at 0K	-305.641926
Energy at 298.15K	-305.648051
Nuclear repulsion energy	225.733638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3244	3057	0.00
2	A_g	3125	2945	0.00
3	A_g	1845	1738	0.00
4	A_g	1515	1428	0.00
5	A_g	1458	1374	0.00
6	A_g	1348	1270	0.00
7	A_g	1052	991	0.00
8	A_g	720	678	0.00
9	A_g	543	511	0.00
10	A_g	370	349	0.00
11	A_u	3205	3020	8.51
12	A_u	1511	1424	18.12
13	A_u	997	940	1.63
14	A_u	357	337	7.81
15	A_u	119	112	0.11
16	A_u	42	40	11.32
17	B_g	3205	3020	0.00
18	B_g	1514	1427	0.00
19	B_g	1088	1026	0.00
20	B_g	620	584	0.00
21	B_g	118	111	0.00
22	B_u	3244	3057	12.29
23	B_u	3125	2945	3.05
24	B_u	1834	1728	191.40
25	B_u	1516	1428	25.74
26	B_u	1448	1364	44.83
27	B_u	1174	1106	68.60
28	B_u	954	899	14.70
29	B_u	555	523	42.95
30	B_u	242	228	15.97

Atom	x (Å)	y (Å)	z (Å)
C1	-0.074	0.767	0.000
C2	0.074	-0.767	0.000
C3	1.193	1.580	0.000
C4	-1.193	-1.580	0.000
O5	-1.193	1.251	0.000
O6	1.193	-1.251	0.000
H7	0.938	2.636	0.000
H8	-0.938	-2.636	0.000
H9	1.794	1.334	0.876
H10	1.794	1.334	-0.876
H11	-1.794	-1.334	0.876
H12	-1.794	-1.334	-0.876

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5407	1.5056	2.5998	1.2193	2.3824	2.1253	3.5106	2.1393	2.1393	2.8523	2.8523
C2	1.5407		2.5998	1.5056	2.3824	1.2193	3.5106	2.1253	2.8523	2.8523	2.1393	2.1393
C3	1.5056	2.5998		3.9595	2.4091	2.8303	1.0867	4.7236	1.0902	1.0902	4.2633	4.2633
C4	2.5998	1.5056	3.9595		2.8303	2.4091	4.7236	1.0867	4.2633	4.2633	1.0902	1.0902
O5	1.2193	2.3824	2.4091	2.8303		3.4571	2.5416	3.8949	3.1138	3.1138	2.7939	2.7939
O6	2.3824	1.2193	2.8303	2.4091	3.4571		3.8949	2.5416	2.7939	2.7939	3.1138	3.1138
H7	2.1253	3.5106	1.0867	4.7236	2.5416	3.8949		5.5954	1.7879	1.7879	4.8973	4.8973
H8	3.5106	2.1253	4.7236	1.0867	3.8949	2.5416	5.5954		4.8973	4.8973	1.7879	1.7879
H9	2.1393	2.8523	1.0902	4.2633	3.1138	2.7939	1.7879	4.8973		1.7522	4.4700	4.8012
H10	2.1393	2.8523	1.0902	4.2633	3.1138	2.7939	1.7879	4.8973	1.7522		4.8012	4.4700
H11	2.8523	2.1393	4.2633	1.0902	2.7939	3.1138	4.8973	1.7879	4.4700	4.8012		1.7522
H12	2.8523	2.1393	4.2633	1.0902	2.7939	3.1138	4.8973	1.7879	4.8012	4.4700	1.7522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.166	C1	C2	O6	118.891
C1	C3	H7	109.071	C1	C3	H9	109.970
C1	C3	H10	109.970	C2	C1	C3	117.166
C2	C1	O5	118.891	C2	C4	H8	109.071
C2	C4	H11	109.970	C2	C4	H12	109.970
C3	C1	O5	123.943	C4	C2	O6	123.943
H7	C3	H9	110.430	H7	C3	H10	110.430
H8	C4	H11	110.430	H8	C4	H12	110.430
H9	C3	H10	106.954	H11	C4	H12	106.954

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

using model chemistry: CCD/6-31+G**

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/6-31+G**

States and conformations

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