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	hartrees
Energy at 0K	-306.439985
Energy at 298.15K	-306.445966
Nuclear repulsion energy	226.390466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3169	3052	0.00
2	A_g	3054	2941	0.00
3	A_g	1811	1745	0.00
4	A_g	1448	1395	0.00
5	A_g	1389	1337	0.00
6	A_g	1283	1236	0.00
7	A_g	1008	971	0.00
8	A_g	691	666	0.00
9	A_g	526	506	0.00
10	A_g	360	347	0.00
11	A_u	3119	3004	4.97
12	A_u	1449	1396	24.81
13	A_u	948	913	6.40
14	A_u	350	337	3.95
15	A_u	105	101	0.35
16	A_u	46	44	10.79
17	B_g	3119	3004	0.00
18	B_g	1455	1401	0.00
19	B_g	1065	1026	0.00
20	B_g	624	601	0.00
21	B_g	95	92	0.00
22	B_u	3169	3052	13.23
23	B_u	3053	2941	0.48
24	B_u	1812	1745	255.45
25	B_u	1450	1396	32.07
26	B_u	1378	1327	84.16
27	B_u	1134	1092	87.31
28	B_u	914	880	20.41
29	B_u	544	524	40.78
30	B_u	237	228	16.30

Atom	x (Å)	y (Å)	z (Å)
C1	-0.081	0.771	0.000
C2	0.081	-0.771	0.000
C3	1.189	1.570	0.000
C4	-1.189	-1.570	0.000
O5	-1.189	1.250	0.000
O6	1.189	-1.250	0.000
H7	0.954	2.633	0.000
H8	-0.954	-2.633	0.000
H9	1.794	1.312	0.874
H10	1.794	1.312	-0.874
H11	-1.794	-1.312	0.874
H12	-1.794	-1.312	-0.874

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5499	1.5002	2.5899	1.2079	2.3869	2.1303	3.5141	2.1376	2.1376	2.8346	2.8346
C2	1.5499		2.5899	1.5002	2.3869	1.2079	3.5141	2.1303	2.8346	2.8346	2.1376	2.1376
C3	1.5002	2.5899		3.9388	2.3995	2.8204	1.0891	4.7177	1.0937	1.0937	4.2384	4.2384
C4	2.5899	1.5002	3.9388		2.8204	2.3995	4.7177	1.0891	4.2384	4.2384	1.0937	1.0937
O5	1.2079	2.3869	2.3995	2.8204		3.4512	2.5501	3.8908	3.1089	3.1089	2.7737	2.7737
O6	2.3869	1.2079	2.8204	2.3995	3.4512		3.8908	2.5501	2.7737	2.7737	3.1089	3.1089
H7	2.1303	3.5141	1.0891	4.7177	2.5501	3.8908		5.6011	1.7935	1.7935	4.8860	4.8860
H8	3.5141	2.1303	4.7177	1.0891	3.8908	2.5501	5.6011		4.8860	4.8860	1.7935	1.7935
H9	2.1376	2.8346	1.0937	4.2384	3.1089	2.7737	1.7935	4.8860		1.7478	4.4444	4.7757
H10	2.1376	2.8346	1.0937	4.2384	3.1089	2.7737	1.7935	4.8860	1.7478		4.7757	4.4444
H11	2.8346	2.1376	4.2384	1.0937	2.7737	3.1089	4.8860	1.7935	4.4444	4.7757		1.7478
H12	2.8346	2.1376	4.2384	1.0937	2.7737	3.1089	4.8860	1.7935	4.7757	4.4444	1.7478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.221	C1	C2	O6	119.366
C1	C3	H7	109.698	C1	C3	H9	110.008
C1	C3	H10	110.008	C2	C1	C3	116.221
C2	C1	O5	119.366	C2	C4	H8	109.698
C2	C4	H11	110.008	C2	C4	H12	110.008
C3	C1	O5	124.413	C4	C2	O6	124.413
H7	C3	H9	110.501	H7	C3	H10	110.501
H8	C4	H11	110.501	H8	C4	H12	110.501
H9	C3	H10	106.071	H11	C4	H12	106.071

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

using model chemistry: B3PW91/6-311G**

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	0.150
2	C	0.150
3	C	-0.326
4	C	-0.326
5	O	-0.281
6	O	-0.281
7	H	0.148
8	H	0.148
9	H	0.154
10	H	0.154
11	H	0.154
12	H	0.154

	x	y	z
x	8.417	0.206	0.000
y	0.206	7.710	0.000
z	0.000	0.000	5.030

<r²>	162.397
(<r²>)^1/2	12.744

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

using model chemistry: B3PW91/6-311G**

States and conformations

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