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	hartrees
Energy at 0K	-306.364592
Energy at 298.15K	-306.370576
Nuclear repulsion energy	226.702603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3211	3071	0.00
2	A_g	3085	2952	0.00
3	A_g	1837	1757	0.00
4	A_g	1457	1393	0.00
5	A_g	1404	1344	0.00
6	A_g	1302	1245	0.00
7	A_g	1010	967	0.00
8	A_g	702	672	0.00
9	A_g	528	505	0.00
10	A_g	355	339	0.00
11	A_u	3158	3021	2.50
12	A_u	1457	1393	25.53
13	A_u	951	909	5.51
14	A_u	348	333	5.61
15	A_u	106	101	0.02
16	A_u	56	54	12.82
17	B_g	3158	3021	0.00
18	B_g	1462	1399	0.00
19	B_g	1062	1016	0.00
20	B_g	615	589	0.00
21	B_g	104	100	0.00
22	B_u	3211	3072	9.47
23	B_u	3085	2951	0.50
24	B_u	1835	1755	280.16
25	B_u	1458	1394	31.83
26	B_u	1389	1329	83.26
27	B_u	1142	1092	84.58
28	B_u	924	884	13.81
29	B_u	540	516	40.16
30	B_u	229	219	17.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.076	0.768	0.000
C2	0.076	-0.768	0.000
C3	1.189	1.564	0.000
C4	-1.189	-1.564	0.000
O5	-1.189	1.247	0.000
O6	1.189	-1.247	0.000
H7	0.957	2.626	0.000
H8	-0.957	-2.626	0.000
H9	1.792	1.302	0.872
H10	1.792	1.302	-0.872
H11	-1.792	-1.302	0.872
H12	-1.792	-1.302	-0.872

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5432	1.4950	2.5837	1.2119	2.3792	2.1261	3.5064	2.1301	2.1301	2.8265	2.8265
C2	1.5432		2.5837	1.4950	2.3792	1.2119	3.5064	2.1261	2.8265	2.8265	2.1301	2.1301
C3	1.4950	2.5837		3.9293	2.3997	2.8106	1.0875	4.7076	1.0924	1.0924	4.2264	4.2264
C4	2.5837	1.4950	3.9293		2.8106	2.3997	4.7076	1.0875	4.2264	4.2264	1.0924	1.0924
O5	1.2119	2.3792	2.3997	2.8106		3.4463	2.5513	3.8799	3.1071	3.1071	2.7604	2.7604
O6	2.3792	1.2119	2.8106	2.3997	3.4463		3.8799	2.5513	2.7604	2.7604	3.1071	3.1071
H7	2.1261	3.5064	1.0875	4.7076	2.5513	3.8799		5.5900	1.7925	1.7925	4.8731	4.8731
H8	3.5064	2.1261	4.7076	1.0875	3.8799	2.5513	5.5900		4.8731	4.8731	1.7925	1.7925
H9	2.1301	2.8265	1.0924	4.2264	3.1071	2.7604	1.7925	4.8731		1.7448	4.4302	4.7614
H10	2.1301	2.8265	1.0924	4.2264	3.1071	2.7604	1.7925	4.8731	1.7448		4.7614	4.4302
H11	2.8265	2.1301	4.2264	1.0924	2.7604	3.1071	4.8731	1.7925	4.4302	4.7614		1.7448
H12	2.8265	2.1301	4.2264	1.0924	2.7604	3.1071	4.8731	1.7925	4.7614	4.4302	1.7448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.498	C1	C2	O6	118.952
C1	C3	H7	109.825	C1	C3	H9	109.847
C1	C3	H10	109.847	C2	C1	C3	116.498
C2	C1	O5	118.952	C2	C4	H8	109.825
C2	C4	H11	109.847	C2	C4	H12	109.847
C3	C1	O5	124.551	C4	C2	O6	124.551
H7	C3	H9	110.629	H7	C3	H10	110.629
H8	C4	H11	110.629	H8	C4	H12	110.629
H9	C3	H10	106.000	H11	C4	H12	106.000

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

using model chemistry: B1B95/6-31+G**

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	0.391
2	C	0.391
3	C	-0.572
4	C	-0.572
5	O	-0.404
6	O	-0.404
7	H	0.191
8	H	0.191
9	H	0.197
10	H	0.197
11	H	0.197
12	H	0.197

	x	y	z
x	9.111	-0.073	0.000
y	-0.073	8.157	0.000
z	0.000	0.000	5.425

<r²>	162.066
(<r²>)^1/2	12.731

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

using model chemistry: B1B95/6-31+G**

States and conformations

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