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	hartrees
Energy at 0K	-306.002585
Energy at 298.15K	-306.008806
Nuclear repulsion energy	227.400367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3219	3056	0.00
2	A_g	3108	2951	0.00
3	A_g	1760	1671	0.00
4	A_g	1480	1405	0.00
5	A_g	1415	1343	0.00
6	A_g	1321	1255	0.00
7	A_g	1020	969	0.00
8	A_g	711	675	0.00
9	A_g	536	509	0.00
10	A_g	369	350	0.00
11	A_u	3175	3014	2.16
12	A_u	1487	1411	19.91
13	A_u	968	919	4.21
14	A_u	358	340	4.97
15	A_u	139	132	0.01
16	A_u	60	57	9.78
17	B_g	3175	3014	0.00
18	B_g	1491	1416	0.00
19	B_g	1077	1023	0.00
20	B_g	634	602	0.00
21	B_g	140	133	0.00
22	B_u	3220	3057	7.38
23	B_u	3108	2951	0.48
24	B_u	1761	1672	146.01
25	B_u	1481	1406	30.40
26	B_u	1399	1328	66.14
27	B_u	1153	1095	69.50
28	B_u	934	886	17.03
29	B_u	543	516	38.79
30	B_u	244	232	15.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.075	0.760	0.000
C2	0.075	-0.760	0.000
C3	1.189	1.550	0.000
C4	-1.189	-1.550	0.000
O5	-1.189	1.248	0.000
O6	1.189	-1.248	0.000
H7	0.957	2.606	0.000
H8	-0.957	-2.606	0.000
H9	1.784	1.288	0.869
H10	1.784	1.288	-0.869
H11	-1.784	-1.288	0.869
H12	-1.784	-1.288	-0.869

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5275	1.4907	2.5643	1.2155	2.3729	2.1152	3.4796	2.1195	2.1195	2.8052	2.8052
C2	1.5275		2.5643	1.4907	2.3729	1.2155	3.4796	2.1152	2.8052	2.8052	2.1195	2.1195
C3	1.4907	2.5643		3.9067	2.3965	2.7982	1.0812	4.6774	1.0854	1.0854	4.2009	4.2009
C4	2.5643	1.4907	3.9067		2.7982	2.3965	4.6774	1.0812	4.2009	4.2009	1.0854	1.0854
O5	1.2155	2.3729	2.3965	2.7982		3.4472	2.5394	3.8612	3.0975	3.0975	2.7462	2.7462
O6	2.3729	1.2155	2.7982	2.3965	3.4472		3.8612	2.5394	2.7462	2.7462	3.0975	3.0975
H7	2.1152	3.4796	1.0812	4.6774	2.5394	3.8612		5.5526	1.7822	1.7822	4.8409	4.8409
H8	3.4796	2.1152	4.6774	1.0812	3.8612	2.5394	5.5526		4.8409	4.8409	1.7822	1.7822
H9	2.1195	2.8052	1.0854	4.2009	3.0975	2.7462	1.7822	4.8409		1.7376	4.4012	4.7318
H10	2.1195	2.8052	1.0854	4.2009	3.0975	2.7462	1.7822	4.8409	1.7376		4.7318	4.4012
H11	2.8052	2.1195	4.2009	1.0854	2.7462	3.0975	4.8409	1.7822	4.4012	4.7318		1.7376
H12	2.8052	2.1195	4.2009	1.0854	2.7462	3.0975	4.8409	1.7822	4.7318	4.4012	1.7376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.333	C1	C2	O6	119.347
C1	C3	H7	109.633	C1	C3	H9	109.718
C1	C3	H10	109.718	C2	C1	C3	116.333
C2	C1	O5	119.347	C2	C4	H8	109.633
C2	C4	H11	109.718	C2	C4	H12	109.718
C3	C1	O5	124.320	C4	C2	O6	124.320
H7	C3	H9	110.688	H7	C3	H10	110.688
H8	C4	H11	110.688	H8	C4	H12	110.688
H9	C3	H10	106.343	H11	C4	H12	106.343

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

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

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