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	hartrees
Energy at 0K	-306.478248
Energy at 298.15K	-306.484261
Nuclear repulsion energy	226.862888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3188	3050	0.00
2	A_g	3071	2938	0.00
3	A_g	1833	1754	0.00
4	A_g	1456	1393	0.00
5	A_g	1400	1339	0.00
6	A_g	1297	1241	0.00
7	A_g	1015	971	0.00
8	A_g	700	669	0.00
9	A_g	531	508	0.00
10	A_g	363	347	0.00
11	A_u	3138	3002	4.86
12	A_u	1457	1393	24.93
13	A_u	954	913	6.34
14	A_u	353	338	4.27
15	A_u	106	101	0.48
16	A_u	47	45	10.73
17	B_g	3138	3002	0.00
18	B_g	1462	1399	0.00
19	B_g	1073	1026	0.00
20	B_g	628	601	0.00
21	B_g	95	91	0.00
22	B_u	3188	3050	12.70
23	B_u	3071	2938	0.47
24	B_u	1832	1753	261.76
25	B_u	1457	1394	32.10
26	B_u	1386	1326	84.42
27	B_u	1143	1093	86.52
28	B_u	922	882	18.27
29	B_u	547	523	41.85
30	B_u	239	228	16.45

Atom	x (Å)	y (Å)	z (Å)
C1	-0.080	0.769	0.000
C2	0.080	-0.769	0.000
C3	1.187	1.566	0.000
C4	-1.187	-1.566	0.000
O5	-1.187	1.246	0.000
O6	1.187	-1.246	0.000
H7	0.952	2.628	0.000
H8	-0.952	-2.628	0.000
H9	1.791	1.307	0.873
H10	1.791	1.307	-0.873
H11	-1.791	-1.307	0.873
H12	-1.791	-1.307	-0.873

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5459	1.4977	2.5840	1.2054	2.3807	2.1267	3.5069	2.1337	2.1337	2.8279	2.8279
C2	1.5459		2.5840	1.4977	2.3807	1.2054	3.5069	2.1267	2.8279	2.8279	2.1337	2.1337
C3	1.4977	2.5840		3.9307	2.3957	2.8128	1.0876	4.7084	1.0923	1.0923	4.2293	4.2293
C4	2.5840	1.4977	3.9307		2.8128	2.3957	4.7084	1.0876	4.2293	4.2293	1.0923	1.0923
O5	1.2054	2.3807	2.3957	2.8128		3.4427	2.5463	3.8818	3.1035	3.1035	2.7656	2.7656
O6	2.3807	1.2054	2.8128	2.3957	3.4427		3.8818	2.5463	2.7656	2.7656	3.1035	3.1035
H7	2.1267	3.5069	1.0876	4.7084	2.5463	3.8818		5.5904	1.7916	1.7916	4.8756	4.8756
H8	3.5069	2.1267	4.7084	1.0876	3.8818	2.5463	5.5904		4.8756	4.8756	1.7916	1.7916
H9	2.1337	2.8279	1.0923	4.2293	3.1035	2.7656	1.7916	4.8756		1.7458	4.4342	4.7655
H10	2.1337	2.8279	1.0923	4.2293	3.1035	2.7656	1.7916	4.8756	1.7458		4.7655	4.4342
H11	2.8279	2.1337	4.2293	1.0923	2.7656	3.1035	4.8756	1.7916	4.4342	4.7655		1.7458
H12	2.8279	2.1337	4.2293	1.0923	2.7656	3.1035	4.8756	1.7916	4.7655	4.4342	1.7458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.202	C1	C2	O6	119.328
C1	C3	H7	109.680	C1	C3	H9	109.960
C1	C3	H10	109.960	C2	C1	C3	116.202
C2	C1	O5	119.328	C2	C4	H8	109.680
C2	C4	H11	109.960	C2	C4	H12	109.960
C3	C1	O5	124.470	C4	C2	O6	124.470
H7	C3	H9	110.545	H7	C3	H10	110.545
H8	C4	H11	110.545	H8	C4	H12	110.545
H9	C3	H10	106.098	H11	C4	H12	106.098

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

using model chemistry: mPW1PW91/6-311G**

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	0.154
2	C	0.154
3	C	-0.326
4	C	-0.326
5	O	-0.285
6	O	-0.285
7	H	0.148
8	H	0.148
9	H	0.155
10	H	0.155
11	H	0.155
12	H	0.155

	x	y	z
x	8.347	0.179	0.000
y	0.179	7.619	0.000
z	0.000	0.000	5.007

<r²>	161.772
(<r²>)^1/2	12.719

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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