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	hartrees
Energy at 0K	-304.699302
Energy at 298.15K	-304.705715
Nuclear repulsion energy	227.796547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3314	2991	0.00
2	A_g	3207	2895	0.00
3	A_g	2041	1842	0.00
4	A_g	1586	1432	0.00
5	A_g	1548	1397	0.00
6	A_g	1423	1284	0.00
7	A_g	1113	1004	0.00
8	A_g	750	677	0.00
9	A_g	576	520	0.00
10	A_g	388	350	0.00
11	A_u	3275	2956	15.32
12	A_u	1593	1438	17.01
13	A_u	1064	961	4.23
14	A_u	391	353	12.83
15	A_u	132	119	0.17
16	A_u	56	51	12.24
17	B_g	3275	2956	0.00
18	B_g	1597	1441	0.00
19	B_g	1179	1064	0.00
20	B_g	680	614	0.00
21	B_g	132	119	0.00
22	B_u	3314	2991	21.31
23	B_u	3207	2894	4.88
24	B_u	2015	1819	329.34
25	B_u	1586	1432	23.83
26	B_u	1534	1385	41.59
27	B_u	1234	1114	90.43
28	B_u	994	897	14.63
29	B_u	587	530	59.13
30	B_u	256	231	18.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.765	0.000
C2	0.082	-0.765	0.000
C3	1.179	1.585	0.000
C4	-1.179	-1.585	0.000
O5	-1.179	1.228	0.000
O6	1.179	-1.228	0.000
H7	0.921	2.634	0.000
H8	-0.921	-2.634	0.000
H9	1.778	1.346	0.871
H10	1.778	1.346	-0.871
H11	-1.778	-1.346	0.871
H12	-1.778	-1.346	-0.871

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5386	1.5042	2.5929	1.1904	2.3583	2.1214	3.5011	2.1350	2.1350	2.8444	2.8444
C2	1.5386		2.5929	1.5042	2.3583	1.1904	3.5011	2.1214	2.8444	2.8444	2.1350	2.1350
C3	1.5042	2.5929		3.9502	2.3847	2.8126	1.0809	4.7126	1.0842	1.0842	4.2535	4.2535
C4	2.5929	1.5042	3.9502		2.8126	2.3847	4.7126	1.0809	4.2535	4.2535	1.0842	1.0842
O5	1.1904	2.3583	2.3847	2.8126		3.4045	2.5272	3.8708	3.0852	3.0852	2.7824	2.7824
O6	2.3583	1.1904	2.8126	2.3847	3.4045		3.8708	2.5272	2.7824	2.7824	3.0852	3.0852
H7	2.1214	3.5011	1.0809	4.7126	2.5272	3.8708		5.5811	1.7762	1.7762	4.8872	4.8872
H8	3.5011	2.1214	4.7126	1.0809	3.8708	2.5272	5.5811		4.8872	4.8872	1.7762	1.7762
H9	2.1350	2.8444	1.0842	4.2535	3.0852	2.7824	1.7762	4.8872		1.7426	4.4603	4.7886
H10	2.1350	2.8444	1.0842	4.2535	3.0852	2.7824	1.7762	4.8872	1.7426		4.7886	4.4603
H11	2.8444	2.1350	4.2535	1.0842	2.7824	3.0852	4.8872	1.7762	4.4603	4.7886		1.7426
H12	2.8444	2.1350	4.2535	1.0842	2.7824	3.0852	4.8872	1.7762	4.7886	4.4603	1.7426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.891	C1	C2	O6	119.022
C1	C3	H7	109.205	C1	C3	H9	110.085
C1	C3	H10	110.085	C2	C1	C3	116.891
C2	C1	O5	119.022	C2	C4	H8	109.205
C2	C4	H11	110.085	C2	C4	H12	110.085
C3	C1	O5	124.087	C4	C2	O6	124.087
H7	C3	H9	110.246	H7	C3	H10	110.246
H8	C4	H11	110.246	H8	C4	H12	110.246
H9	C3	H10	106.953	H11	C4	H12	106.953

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

using model chemistry: HF/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	0.421
2	C	0.421
3	C	-0.398
4	C	-0.398
5	O	-0.492
6	O	-0.492
7	H	0.156
8	H	0.156
9	H	0.157
10	H	0.157
11	H	0.157
12	H	0.157

	x	y	z
x	7.518	-0.198	0.000
y	-0.198	6.656	0.000
z	0.000	0.000	4.607

<r²>	161.573
(<r²>)^1/2	12.711

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

using model chemistry: HF/6-31G**

States and conformations

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