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	hartrees
Energy at 0K	-305.691691
Energy at 298.15K	-305.697789
Nuclear repulsion energy	224.827718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3213	3114	0.00
2	A_g	3081	2986	0.00
3	A_g	1714	1661	0.00
4	A_g	1447	1403	0.00
5	A_g	1394	1351	0.00
6	A_g	1306	1266	0.00
7	A_g	1007	976	0.00
8	A_g	705	683	0.00
9	A_g	524	508	0.00
10	A_g	361	350	0.00
11	A_u	3168	3070	3.91
12	A_u	1454	1409	18.65
13	A_u	949	920	3.31
14	A_u	342	332	6.11
15	A_u	133	128	0.03
16	A_u	53	52	10.81
17	B_g	3168	3070	0.00
18	B_g	1460	1415	0.00
19	B_g	1055	1022	0.00
20	B_g	612	593	0.00
21	B_g	131	127	0.00
22	B_u	3214	3115	9.66
23	B_u	3081	2986	0.97
24	B_u	1714	1661	158.50
25	B_u	1447	1403	29.01
26	B_u	1374	1331	56.09
27	B_u	1140	1105	64.41
28	B_u	924	896	15.37
29	B_u	535	518	39.48
30	B_u	236	229	15.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.073	0.768	0.000
C2	0.073	-0.768	0.000
C3	1.201	1.570	0.000
C4	-1.201	-1.570	0.000
O5	-1.201	1.261	0.000
O6	1.201	-1.261	0.000
H7	0.959	2.639	0.000
H8	-0.959	-2.639	0.000
H9	1.804	1.307	0.882
H10	1.804	1.307	-0.882
H11	-1.804	-1.307	0.882
H12	-1.804	-1.307	-0.882

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5430	1.5056	2.5960	1.2307	2.3963	2.1374	3.5207	2.1426	2.1426	2.8418	2.8418
C2	1.5430		2.5960	1.5056	2.3963	1.2307	3.5207	2.1374	2.8418	2.8418	2.1426	2.1426
C3	1.5056	2.5960		3.9536	2.4213	2.8317	1.0960	4.7316	1.1003	1.1003	4.2522	4.2522
C4	2.5960	1.5056	3.9536		2.8317	2.4213	4.7316	1.0960	4.2522	4.2522	1.1003	1.1003
O5	1.2307	2.3963	2.4213	2.8317		3.4832	2.5622	3.9083	3.1315	3.1315	2.7813	2.7813
O6	2.3963	1.2307	2.8317	2.4213	3.4832		3.9083	2.5622	2.7813	2.7813	3.1315	3.1315
H7	2.1374	3.5207	1.0960	4.7316	2.5622	3.9083		5.6167	1.8074	1.8074	4.8972	4.8972
H8	3.5207	2.1374	4.7316	1.0960	3.9083	2.5622	5.6167		4.8972	4.8972	1.8074	1.8074
H9	2.1426	2.8418	1.1003	4.2522	3.1315	2.7813	1.8074	4.8972		1.7636	4.4544	4.7908
H10	2.1426	2.8418	1.1003	4.2522	3.1315	2.7813	1.8074	4.8972	1.7636		4.7908	4.4544
H11	2.8418	2.1426	4.2522	1.1003	2.7813	3.1315	4.8972	1.8074	4.4544	4.7908		1.7636
H12	2.8418	2.1426	4.2522	1.1003	2.7813	3.1315	4.8972	1.8074	4.7908	4.4544	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.745	C1	C2	O6	119.088
C1	C3	H7	109.474	C1	C3	H9	109.631
C1	C3	H10	109.631	C2	C1	C3	116.745
C2	C1	O5	119.088	C2	C4	H8	109.474
C2	C4	H11	109.631	C2	C4	H12	109.631
C3	C1	O5	124.167	C4	C2	O6	124.167
H7	C3	H9	110.762	H7	C3	H10	110.762
H8	C4	H11	110.762	H8	C4	H12	110.762
H9	C3	H10	106.536	H11	C4	H12	106.536

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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