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	hartrees
Energy at 0K	-306.381374
Energy at 298.15K	-306.387484
Nuclear repulsion energy	224.493311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3181	3060	0.00
2	A_g	3062	2945	0.00
3	A_g	1718	1653	0.00
4	A_g	1499	1442	0.00
5	A_g	1445	1390	0.00
6	A_g	1307	1257	0.00
7	A_g	1043	1004	0.00
8	A_g	696	670	0.00
9	A_g	537	517	0.00
10	A_g	373	358	0.00
11	A_u	3124	3005	6.24
12	A_u	1504	1447	27.54
13	A_u	1006	968	8.76
14	A_u	364	350	4.24
15	A_u	111	107	0.46
16	A_u	58	56	11.97
17	B_g	3124	3006	0.00
18	B_g	1509	1451	0.00
19	B_g	1097	1056	0.00
20	B_g	641	617	0.00
21	B_g	101	97	0.00
22	B_u	3181	3060	14.89
23	B_u	3062	2945	0.20
24	B_u	1714	1649	153.49
25	B_u	1502	1445	36.07
26	B_u	1443	1388	82.66
27	B_u	1170	1126	89.46
28	B_u	948	912	18.52
29	B_u	549	529	37.55
30	B_u	246	237	18.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.067	0.765	0.000
C2	0.067	-0.765	0.000
C3	1.203	1.568	0.000
C4	-1.203	-1.568	0.000
O5	-1.203	1.268	0.000
O6	1.203	-1.268	0.000
H7	0.966	2.632	0.000
H8	-0.966	-2.632	0.000
H9	1.813	1.319	0.876
H10	1.813	1.319	-0.876
H11	-1.813	-1.319	0.876
H12	-1.813	-1.319	-0.876

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5355	1.5024	2.5940	1.2419	2.3970	2.1342	3.5139	2.1469	2.1469	2.8561	2.8561
C2	1.5355		2.5940	1.5024	2.3970	1.2419	3.5139	2.1342	2.8561	2.8561	2.1469	2.1469
C3	1.5024	2.5940		3.9514	2.4239	2.8356	1.0908	4.7266	1.0961	1.0961	4.2654	4.2654
C4	2.5940	1.5024	3.9514		2.8356	2.4239	4.7266	1.0908	4.2654	4.2654	1.0961	1.0961
O5	1.2419	2.3970	2.4239	2.8356		3.4954	2.5619	3.9076	3.1404	3.1404	2.7991	2.7991
O6	2.3970	1.2419	2.8356	2.4239	3.4954		3.9076	2.5619	2.7991	2.7991	3.1404	3.1404
H7	2.1342	3.5139	1.0908	4.7266	2.5619	3.9076		5.6078	1.7913	1.7913	4.9094	4.9094
H8	3.5139	2.1342	4.7266	1.0908	3.9076	2.5619	5.6078		4.9094	4.9094	1.7913	1.7913
H9	2.1469	2.8561	1.0961	4.2654	3.1404	2.7991	1.7913	4.9094		1.7526	4.4838	4.8141
H10	2.1469	2.8561	1.0961	4.2654	3.1404	2.7991	1.7913	4.9094	1.7526		4.8141	4.4838
H11	2.8561	2.1469	4.2654	1.0961	2.7991	3.1404	4.9094	1.7913	4.4838	4.8141		1.7526
H12	2.8561	2.1469	4.2654	1.0961	2.7991	3.1404	4.9094	1.7913	4.8141	4.4838	1.7526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.266	C1	C2	O6	118.939
C1	C3	H7	109.757	C1	C3	H9	110.449
C1	C3	H10	110.449	C2	C1	C3	117.266
C2	C1	O5	118.939	C2	C4	H8	109.757
C2	C4	H11	110.449	C2	C4	H12	110.449
C3	C1	O5	123.795	C4	C2	O6	123.795
H7	C3	H9	109.987	H7	C3	H10	109.987
H8	C4	H11	109.987	H8	C4	H12	109.987
H9	C3	H10	106.157	H11	C4	H12	106.157

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

using model chemistry: B3LYP/6-31G

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	0.309
2	C	0.309
3	C	-0.465
4	C	-0.465
5	O	-0.385
6	O	-0.385
7	H	0.172
8	H	0.172
9	H	0.184
10	H	0.184
11	H	0.184
12	H	0.184

	x	y	z
x	8.073	-0.211	0.000
y	-0.211	6.937	0.000
z	0.000	0.000	4.453

<r²>	164.447
(<r²>)^1/2	12.824

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

using model chemistry: B3LYP/6-31G

States and conformations

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