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	hartrees
Energy at 0K	-306.427318
Energy at 298.15K	-306.433373
Nuclear repulsion energy	227.326219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3193	3066	0.00
2	A_g	3074	2952	0.00
3	A_g	1838	1765	0.00
4	A_g	1455	1397	0.00
5	A_g	1397	1342	0.00
6	A_g	1298	1246	0.00
7	A_g	1010	969	0.00
8	A_g	699	672	0.00
9	A_g	531	510	0.00
10	A_g	357	343	0.00
11	A_u	3141	3016	5.18
12	A_u	1454	1396	24.62
13	A_u	949	911	5.70
14	A_u	349	336	4.44
15	A_u	118	113	0.12
16	A_u	58	56	10.91
17	B_g	3142	3016	0.00
18	B_g	1459	1401	0.00
19	B_g	1069	1026	0.00
20	B_g	624	599	0.00
21	B_g	111	106	0.00
22	B_u	3194	3066	12.99
23	B_u	3074	2951	0.52
24	B_u	1837	1764	261.12
25	B_u	1456	1398	30.78
26	B_u	1383	1327	83.11
27	B_u	1141	1095	86.67
28	B_u	919	882	16.11
29	B_u	540	519	41.91
30	B_u	233	224	16.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.081	0.767	0.000
C2	0.081	-0.767	0.000
C3	1.187	1.559	0.000
C4	-1.187	-1.559	0.000
O5	-1.187	1.242	0.000
O6	1.187	-1.242	0.000
H7	0.959	2.621	0.000
H8	-0.959	-2.621	0.000
H9	1.788	1.294	0.871
H10	1.788	1.294	-0.871
H11	-1.788	-1.294	0.871
H12	-1.788	-1.294	-0.871

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5420	1.4949	2.5756	1.2043	2.3751	2.1255	3.4995	2.1279	2.1279	2.8145	2.8145
C2	1.5420		2.5756	1.4949	2.3751	1.2043	3.4995	2.1255	2.8145	2.8145	2.1279	2.1279
C3	1.4949	2.5756		3.9190	2.3955	2.8007	1.0859	4.6984	1.0908	1.0908	4.2131	4.2131
C4	2.5756	1.4949	3.9190		2.8007	2.3955	4.6984	1.0859	4.2131	4.2131	1.0908	1.0908
O5	1.2043	2.3751	2.3955	2.8007		3.4359	2.5510	3.8691	3.1004	3.1004	2.7478	2.7478
O6	2.3751	1.2043	2.8007	2.3955	3.4359		3.8691	2.5510	2.7478	2.7478	3.1004	3.1004
H7	2.1255	3.4995	1.0859	4.6984	2.5510	3.8691		5.5812	1.7903	1.7903	4.8611	4.8611
H8	3.4995	2.1255	4.6984	1.0859	3.8691	2.5510	5.5812		4.8611	4.8611	1.7903	1.7903
H9	2.1279	2.8145	1.0908	4.2131	3.1004	2.7478	1.7903	4.8611		1.7423	4.4142	4.7456
H10	2.1279	2.8145	1.0908	4.2131	3.1004	2.7478	1.7903	4.8611	1.7423		4.7456	4.4142
H11	2.8145	2.1279	4.2131	1.0908	2.7478	3.1004	4.8611	1.7903	4.4142	4.7456		1.7423
H12	2.8145	2.1279	4.2131	1.0908	2.7478	3.1004	4.8611	1.7903	4.7456	4.4142	1.7423

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.003	C1	C2	O6	119.226
C1	C3	H7	109.874	C1	C3	H9	109.778
C1	C3	H10	109.778	C2	C1	C3	116.003
C2	C1	O5	119.226	C2	C4	H8	109.874
C2	C4	H11	109.778	C2	C4	H12	109.778
C3	C1	O5	124.771	C4	C2	O6	124.771
H7	C3	H9	110.670	H7	C3	H10	110.670
H8	C4	H11	110.670	H8	C4	H12	110.670
H9	C3	H10	106.005	H11	C4	H12	106.005

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

using model chemistry: B1B95/6-311G**

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	0.153
2	C	0.153
3	C	-0.337
4	C	-0.337
5	O	-0.277
6	O	-0.277
7	H	0.149
8	H	0.149
9	H	0.156
10	H	0.156
11	H	0.156
12	H	0.156

	x	y	z
x	8.346	0.192	0.000
y	0.192	7.610	0.000
z	0.000	0.000	5.008

<r²>	161.031
(<r²>)^1/2	12.690

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

using model chemistry: B1B95/6-311G**

States and conformations

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