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	hartrees
Energy at 0K	-306.352598
Energy at 298.15K	-306.358686
HF Energy	-305.986154
Nuclear repulsion energy	226.332077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3179	3050	0.00
2	A_g	3068	2944	0.00
3	A_g	1764	1693	0.00
4	A_g	1469	1409	0.00
5	A_g	1406	1349	0.00
6	A_g	1296	1244	0.00
7	A_g	1019	978	0.00
8	A_g	692	664	0.00
9	A_g	525	504	0.00
10	A_g	363	349	0.00
11	A_u	3131	3004	5.09
12	A_u	1474	1414	18.88
13	A_u	969	930	4.37
14	A_u	350	336	5.41
15	A_u	120	115	0.03
16	A_u	52	50	10.69
17	B_g	3131	3004	0.00
18	B_g	1478	1418	0.00
19	B_g	1078	1034	0.00
20	B_g	625	600	0.00
21	B_g	117	112	0.00
22	B_u	3180	3051	12.28
23	B_u	3068	2944	0.66
24	B_u	1763	1691	207.23
25	B_u	1470	1410	29.85
26	B_u	1398	1341	60.82
27	B_u	1144	1097	75.00
28	B_u	918	881	24.68
29	B_u	544	521	41.04
30	B_u	241	231	15.95

Atom	x (Å)	y (Å)	z (Å)
C1	-0.051	0.743	0.000
C2	0.051	-0.743	0.000
C3	1.183	1.577	0.000
C4	-1.183	-1.577	0.000
O5	-1.183	1.237	0.000
O6	1.183	-1.237	0.000
H7	0.905	2.625	0.000
H8	-0.905	-2.625	0.000
H9	1.790	1.352	0.876
H10	1.790	1.352	-0.876
H11	-1.790	-1.352	0.876
H12	-1.790	-1.352	-0.876

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4894	1.4890	2.5817	1.2354	2.3328	2.1106	3.4747	2.1269	2.1269	2.8600	2.8600
C2	1.4894		2.5817	1.4890	2.3328	1.2354	3.4747	2.1106	2.8600	2.8600	2.1269	2.1269
C3	1.4890	2.5817		3.9428	2.3901	2.8141	1.0843	4.6921	1.0890	1.0890	4.2639	4.2639
C4	2.5817	1.4890	3.9428		2.8141	2.3901	4.6921	1.0843	4.2639	4.2639	1.0890	1.0890
O5	1.2354	2.3328	2.3901	2.8141		3.4232	2.5069	3.8721	3.1010	3.1010	2.7995	2.7995
O6	2.3328	1.2354	2.8141	2.3901	3.4232		3.8721	2.5069	2.7995	2.7995	3.1010	3.1010
H7	2.1106	3.4747	1.0843	4.6921	2.5069	3.8721		5.5532	1.7809	1.7809	4.8828	4.8828
H8	3.4747	2.1106	4.6921	1.0843	3.8721	2.5069	5.5532		4.8828	4.8828	1.7809	1.7809
H9	2.1269	2.8600	1.0890	4.2639	3.1010	2.7995	1.7809	4.8828		1.7517	4.4855	4.8154
H10	2.1269	2.8600	1.0890	4.2639	3.1010	2.7995	1.7809	4.8828	1.7517		4.8154	4.4855
H11	2.8600	2.1269	4.2639	1.0890	2.7995	3.1010	4.8828	1.7809	4.4855	4.8154		1.7517
H12	2.8600	2.1269	4.2639	1.0890	2.7995	3.1010	4.8828	1.7809	4.8154	4.4855	1.7517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.176	C1	C2	O6	117.463
C1	C3	H7	109.199	C1	C3	H9	110.217
C1	C3	H10	110.217	C2	C1	C3	120.176
C2	C1	O5	117.463	C2	C4	H8	109.199
C2	C4	H11	110.217	C2	C4	H12	110.217
C3	C1	O5	122.361	C4	C2	O6	122.361
H7	C3	H9	110.056	H7	C3	H10	110.056
H8	C4	H11	110.056	H8	C4	H12	110.056
H9	C3	H10	107.079	H11	C4	H12	107.079

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	0.207
2	C	0.207
3	C	-0.283
4	C	-0.283
5	O	-0.282
6	O	-0.282
7	H	0.124
8	H	0.124
9	H	0.117
10	H	0.117
11	H	0.117
12	H	0.117

	x	y	z
x	8.790	0.231	0.000
y	0.231	8.235	0.000
z	0.000	0.000	5.490

<r²>	162.699
(<r²>)^1/2	12.755

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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