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	hartrees
Energy at 0K	-305.537245
Energy at 298.15K	-305.543563
Nuclear repulsion energy	227.477161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3277	3032	0.00
2	A_g	3169	2932	0.00
3	A_g	1941	1796	0.00
4	A_g	1546	1431	0.00
5	A_g	1497	1385	0.00
6	A_g	1377	1274	0.00
7	A_g	1077	996	0.00
8	A_g	735	680	0.00
9	A_g	561	519	0.00
10	A_g	380	351	0.00
11	A_u	3239	2998	11.55
12	A_u	1546	1430	22.96
13	A_u	1027	950	4.62
14	A_u	377	349	7.66
15	A_u	131	121	0.07
16	A_u	56	52	10.69
17	B_g	3239	2997	0.00
18	B_g	1550	1434	0.00
19	B_g	1139	1054	0.00
20	B_g	660	611	0.00
21	B_g	131	121	0.00
22	B_u	3277	3032	16.99
23	B_u	3168	2931	2.91
24	B_u	1924	1781	268.77
25	B_u	1546	1431	31.88
26	B_u	1483	1373	62.40
27	B_u	1201	1111	78.93
28	B_u	973	900	14.18
29	B_u	571	528	48.73
30	B_u	251	232	16.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.766	0.000
C2	0.082	-0.766	0.000
C3	1.183	1.575	0.000
C4	-1.183	-1.575	0.000
O5	-1.183	1.235	0.000
O6	1.183	-1.235	0.000
H7	0.934	2.629	0.000
H8	-0.934	-2.629	0.000
H9	1.784	1.331	0.871
H10	1.784	1.331	-0.871
H11	-1.784	-1.331	0.871
H12	-1.784	-1.331	-0.871

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5407	1.5014	2.5865	1.1964	2.3675	2.1223	3.5002	2.1355	2.1355	2.8375	2.8375
C2	1.5407		2.5865	1.5014	2.3675	1.1964	3.5002	2.1223	2.8375	2.8375	2.1355	2.1355
C3	1.5014	2.5865		3.9389	2.3895	2.8102	1.0832	4.7067	1.0864	1.0864	4.2429	4.2429
C4	2.5865	1.5014	3.9389		2.8102	2.3895	4.7067	1.0832	4.2429	4.2429	1.0864	1.0864
O5	1.1964	2.3675	2.3895	2.8102		3.4204	2.5343	3.8724	3.0933	3.0933	2.7760	2.7760
O6	2.3675	1.1964	2.8102	2.3895	3.4204		3.8724	2.5343	2.7760	2.7760	3.0933	3.0933
H7	2.1223	3.5002	1.0832	4.7067	2.5343	3.8724		5.5801	1.7796	1.7796	4.8813	4.8813
H8	3.5002	2.1223	4.7067	1.0832	3.8724	2.5343	5.5801		4.8813	4.8813	1.7796	1.7796
H9	2.1355	2.8375	1.0864	4.2429	3.0933	2.7760	1.7796	4.8813		1.7430	4.4511	4.7802
H10	2.1355	2.8375	1.0864	4.2429	3.0933	2.7760	1.7796	4.8813	1.7430		4.7802	4.4511
H11	2.8375	2.1355	4.2429	1.0864	2.7760	3.0933	4.8813	1.7796	4.4511	4.7802		1.7430
H12	2.8375	2.1355	4.2429	1.0864	2.7760	3.0933	4.8813	1.7796	4.7802	4.4511	1.7430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.474	C1	C2	O6	119.228
C1	C3	H7	109.331	C1	C3	H9	110.192
C1	C3	H10	110.192	C2	C1	C3	116.474
C2	C1	O5	119.228	C2	C4	H8	109.331
C2	C4	H11	110.192	C2	C4	H12	110.192
C3	C1	O5	124.298	C4	C2	O6	124.298
H7	C3	H9	110.215	H7	C3	H10	110.215
H8	C4	H11	110.215	H8	C4	H12	110.215
H9	C3	H10	106.669	H11	C4	H12	106.669

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

using model chemistry: CISD/6-311G*

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: CISD/6-311G*

States and conformations

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