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	hartrees
Energy at 0K	-58.071507
Energy at 298.15K	-58.077479
Nuclear repulsion energy	120.130179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3139	3059	0.00
2	A_g	3011	2934	0.00
3	A_g	1660	1617	0.00
4	A_g	1478	1440	0.00
5	A_g	1425	1389	0.00
6	A_g	1290	1257	0.00
7	A_g	1024	998	0.00
8	A_g	678	661	0.00
9	A_g	521	508	0.00
10	A_g	355	346	0.00
11	A_u	3087	3008	17.89
12	A_u	1477	1439	29.81
13	A_u	993	968	5.08
14	A_u	356	347	4.86
15	A_u	103	101	0.90
16	A_u	37	36	13.32
17	B_g	3087	3008	0.00
18	B_g	1481	1444	0.00
19	B_g	1080	1052	0.00
20	B_g	621	605	0.00
21	B_g	92	90	0.00
22	B_u	3139	3059	26.13
23	B_u	3011	2934	3.04
24	B_u	1651	1609	173.02
25	B_u	1482	1444	49.90
26	B_u	1423	1387	79.70
27	B_u	1145	1116	78.30
28	B_u	931	907	17.73
29	B_u	533	519	39.21
30	B_u	233	227	17.89

Atom	x (Å)	y (Å)	z (Å)
C1	-0.067	0.777	0.000
C2	0.067	-0.777	0.000
C3	1.216	1.592	0.000
C4	-1.216	-1.592	0.000
O5	-1.216	1.285	0.000
O6	1.216	-1.285	0.000
H7	0.971	2.657	0.000
H8	-0.971	-2.657	0.000
H9	1.825	1.343	0.878
H10	1.825	1.343	-0.878
H11	-1.825	-1.343	0.878
H12	-1.825	-1.343	-0.878

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5599	1.5191	2.6330	1.2564	2.4285	2.1473	3.5513	2.1609	2.1609	2.8911	2.8911
C2	1.5599		2.6330	1.5191	2.4285	1.2564	3.5513	2.1473	2.8911	2.8911	2.1609	2.1609
C3	1.5191	2.6330		4.0060	2.4503	2.8774	1.0926	4.7787	1.0975	1.0975	4.3163	4.3163
C4	2.6330	1.5191	4.0060		2.8774	2.4503	4.7787	1.0926	4.3163	4.3163	1.0975	1.0975
O5	1.2564	2.4285	2.4503	2.8774		3.5382	2.5814	3.9498	3.1655	3.1655	2.8373	2.8373
O6	2.4285	1.2564	2.8774	2.4503	3.5382		3.9498	2.5814	2.8373	2.8373	3.1655	3.1655
H7	2.1473	3.5513	1.0926	4.7787	2.5814	3.9498		5.6578	1.7963	1.7963	4.9589	4.9589
H8	3.5513	2.1473	4.7787	1.0926	3.9498	2.5814	5.6578		4.9589	4.9589	1.7963	1.7963
H9	2.1609	2.8911	1.0975	4.3163	3.1655	2.8373	1.7963	4.9589		1.7558	4.5321	4.8603
H10	2.1609	2.8911	1.0975	4.3163	3.1655	2.8373	1.7963	4.9589	1.7558		4.8603	4.5321
H11	2.8911	2.1609	4.3163	1.0975	2.8373	3.1655	4.9589	1.7963	4.5321	4.8603		1.7558
H12	2.8911	2.1609	4.3163	1.0975	2.8373	3.1655	4.9589	1.7963	4.8603	4.5321	1.7558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.549	C1	C2	O6	118.753
C1	C3	H7	109.528	C1	C3	H9	110.313
C1	C3	H10	110.313	C2	C1	C3	117.549
C2	C1	O5	118.753	C2	C4	H8	109.528
C2	C4	H11	110.313	C2	C4	H12	110.313
C3	C1	O5	123.698	C4	C2	O6	123.698
H7	C3	H9	110.206	H7	C3	H10	110.206
H8	C4	H11	110.206	H8	C4	H12	110.206
H9	C3	H10	106.235	H11	C4	H12	106.235

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

using model chemistry: B3LYP/CEP-121G

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	0.123
2	C	0.123
3	C	-0.575
4	C	-0.575
5	O	-0.115
6	O	-0.115
7	H	0.189
8	H	0.189
9	H	0.189
10	H	0.189
11	H	0.189
12	H	0.189

	x	y	z
x	8.919	-0.188	0.000
y	-0.188	7.754	0.000
z	0.000	0.000	5.179

<r²>	137.300
(<r²>)^1/2	11.718

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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