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	hartrees
Energy at 0K	-306.594552
Energy at 298.15K	-306.600613
Nuclear repulsion energy	226.198256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3149	3044	0.00
2	A_g	3044	2942	0.00
3	A_g	1785	1726	0.00
4	A_g	1457	1408	0.00
5	A_g	1396	1350	0.00
6	A_g	1276	1233	0.00
7	A_g	1014	980	0.00
8	A_g	683	660	0.00
9	A_g	520	503	0.00
10	A_g	362	350	0.00
11	A_u	3097	2993	5.58
12	A_u	1460	1411	19.14
13	A_u	962	930	5.09
14	A_u	351	340	5.33
15	A_u	119	115	0.03
16	A_u	48	46	11.17
17	B_g	3097	2993	0.00
18	B_g	1465	1416	0.00
19	B_g	1074	1038	0.00
20	B_g	626	605	0.00
21	B_g	116	112	0.00
22	B_u	3149	3044	14.22
23	B_u	3044	2942	0.40
24	B_u	1787	1728	248.32
25	B_u	1458	1409	28.98
26	B_u	1390	1344	67.30
27	B_u	1136	1098	80.56
28	B_u	910	879	28.86
29	B_u	546	528	41.87
30	B_u	241	232	16.31

Atom	x (Å)	y (Å)	z (Å)
C1	-0.080	0.772	0.000
C2	0.080	-0.772	0.000
C3	1.188	1.577	0.000
C4	-1.188	-1.577	0.000
O5	-1.188	1.253	0.000
O6	1.188	-1.253	0.000
H7	0.949	2.636	0.000
H8	-0.949	-2.636	0.000
H9	1.793	1.322	0.872
H10	1.793	1.322	-0.872
H11	-1.793	-1.322	0.872
H12	-1.793	-1.322	-0.872

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5518	1.5021	2.5971	1.2085	2.3888	2.1292	3.5170	2.1378	2.1378	2.8425	2.8425
C2	1.5518		2.5971	1.5021	2.3888	1.2085	3.5170	2.1292	2.8425	2.8425	2.1378	2.1378
C3	1.5021	2.5971		3.9490	2.3990	2.8293	1.0863	4.7240	1.0911	1.0911	4.2488	4.2488
C4	2.5971	1.5021	3.9490		2.8293	2.3990	4.7240	1.0863	4.2488	4.2488	1.0911	1.0911
O5	1.2085	2.3888	2.3990	2.8293		3.4533	2.5460	3.8962	3.1073	3.1073	2.7845	2.7845
O6	2.3888	1.2085	2.8293	2.3990	3.4533		3.8962	2.5460	2.7845	2.7845	3.1073	3.1073
H7	2.1292	3.5170	1.0863	4.7240	2.5460	3.8962		5.6034	1.7890	1.7890	4.8933	4.8933
H8	3.5170	2.1292	4.7240	1.0863	3.8962	2.5460	5.6034		4.8933	4.8933	1.7890	1.7890
H9	2.1378	2.8425	1.0911	4.2488	3.1073	2.7845	1.7890	4.8933		1.7436	4.4556	4.7846
H10	2.1378	2.8425	1.0911	4.2488	3.1073	2.7845	1.7890	4.8933	1.7436		4.7846	4.4556
H11	2.8425	2.1378	4.2488	1.0911	2.7845	3.1073	4.8933	1.7890	4.4556	4.7846		1.7436
H12	2.8425	2.1378	4.2488	1.0911	2.7845	3.1073	4.8933	1.7890	4.7846	4.4556	1.7436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.511	C1	C2	O6	119.336
C1	C3	H7	109.652	C1	C3	H9	110.045
C1	C3	H10	110.045	C2	C1	C3	116.511
C2	C1	O5	119.336	C2	C4	H8	109.652
C2	C4	H11	110.045	C2	C4	H12	110.045
C3	C1	O5	124.153	C4	C2	O6	124.153
H7	C3	H9	110.493	H7	C3	H10	110.493
H8	C4	H11	110.493	H8	C4	H12	110.493
H9	C3	H10	106.063	H11	C4	H12	106.063

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

using model chemistry: B3LYP/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	0.175
2	C	0.175
3	C	-0.277
4	C	-0.277
5	O	-0.242
6	O	-0.242
7	H	0.116
8	H	0.116
9	H	0.114
10	H	0.114
11	H	0.114
12	H	0.114

	x	y	z
x	8.888	0.288	0.000
y	0.288	8.368	0.000
z	0.000	0.000	5.536

<r²>	163.070
(<r²>)^1/2	12.770

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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