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	hartrees
Energy at 0K	-306.225891
Energy at 298.15K	-306.231724
Nuclear repulsion energy	225.116208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3096	3074	0.00
2	A_g	2981	2960	0.00
3	A_g	1716	1704	0.00
4	A_g	1399	1390	0.00
5	A_g	1334	1325	0.00
6	A_g	1232	1224	0.00
7	A_g	972	966	0.00
8	A_g	666	661	0.00
9	A_g	500	497	0.00
10	A_g	350	347	0.00
11	A_u	3038	3017	2.92
12	A_u	1399	1389	20.75
13	A_u	908	902	5.46
14	A_u	330	327	3.05
15	A_u	105	104	0.00
16	A_u	42	42	10.90
17	B_g	3038	3017	0.00
18	B_g	1405	1395	0.00
19	B_g	1024	1017	0.00
20	B_g	599	595	0.00
21	B_g	99	99	0.00
22	B_u	3096	3075	12.12
23	B_u	2981	2960	0.16
24	B_u	1725	1713	223.29
25	B_u	1400	1391	29.86
26	B_u	1327	1318	86.26
27	B_u	1098	1090	82.40
28	B_u	882	876	26.34
29	B_u	525	522	36.35
30	B_u	231	229	15.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.079	0.774	0.000
C2	0.079	-0.774	0.000
C3	1.196	1.571	0.000
C4	-1.196	-1.571	0.000
O5	-1.196	1.265	0.000
O6	1.196	-1.265	0.000
H7	0.966	2.641	0.000
H8	-0.966	-2.641	0.000
H9	1.806	1.306	0.876
H10	1.806	1.306	-0.876
H11	-1.806	-1.306	0.876
H12	-1.806	-1.306	-0.876

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5565	1.5035	2.5979	1.2199	2.4045	2.1393	3.5285	2.1454	2.1454	2.8418	2.8418
C2	1.5565		2.5979	1.5035	2.4045	1.2199	3.5285	2.1393	2.8418	2.8418	2.1454	2.1454
C3	1.5035	2.5979		3.9492	2.4115	2.8357	1.0942	4.7346	1.0999	1.0999	4.2492	4.2492
C4	2.5979	1.5035	3.9492		2.8357	2.4115	4.7346	1.0942	4.2492	4.2492	1.0999	1.0999
O5	1.2199	2.4045	2.4115	2.8357		3.4810	2.5629	3.9123	3.1275	3.1275	2.7829	2.7829
O6	2.4045	1.2199	2.8357	2.4115	3.4810		3.9123	2.5629	2.7829	2.7829	3.1275	3.1275
H7	2.1393	3.5285	1.0942	4.7346	2.5629	3.9123		5.6242	1.8045	1.8045	4.9017	4.9017
H8	3.5285	2.1393	4.7346	1.0942	3.9123	2.5629	5.6242		4.9017	4.9017	1.8045	1.8045
H9	2.1454	2.8418	1.0999	4.2492	3.1275	2.7829	1.8045	4.9017		1.7514	4.4573	4.7890
H10	2.1454	2.8418	1.0999	4.2492	3.1275	2.7829	1.8045	4.9017	1.7514		4.7890	4.4573
H11	2.8418	2.1454	4.2492	1.0999	2.7829	3.1275	4.9017	1.8045	4.4573	4.7890		1.7514
H12	2.8418	2.1454	4.2492	1.0999	2.7829	3.1275	4.9017	1.8045	4.7890	4.4573	1.7514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.191	C1	C2	O6	119.518
C1	C3	H7	109.875	C1	C3	H9	110.024
C1	C3	H10	110.024	C2	C1	C3	116.191
C2	C1	O5	119.518	C2	C4	H8	109.875
C2	C4	H11	110.024	C2	C4	H12	110.024
C3	C1	O5	124.291	C4	C2	O6	124.291
H7	C3	H9	110.654	H7	C3	H10	110.654
H8	C4	H11	110.654	H8	C4	H12	110.654
H9	C3	H10	105.534	H11	C4	H12	105.534

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

using model chemistry: PBEPBE/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	0.138
2	C	0.138
3	C	-0.268
4	C	-0.268
5	O	-0.212
6	O	-0.212
7	H	0.111
8	H	0.111
9	H	0.115
10	H	0.115
11	H	0.115
12	H	0.115

	x	y	z
x	9.320	0.435	0.000
y	0.435	8.828	0.000
z	0.000	0.000	5.678

<r²>	163.958
(<r²>)^1/2	12.805

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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