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	hartrees
Energy at 0K	-306.365480
Energy at 298.15K	-306.371453
Nuclear repulsion energy	225.968080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3192	3059	0.00
2	A_g	3070	2942	0.00
3	A_g	1827	1751	0.00
4	A_g	1459	1398	0.00
5	A_g	1401	1343	0.00
6	A_g	1295	1241	0.00
7	A_g	1012	970	0.00
8	A_g	695	666	0.00
9	A_g	526	504	0.00
10	A_g	361	346	0.00
11	A_u	3142	3011	3.42
12	A_u	1464	1403	21.71
13	A_u	953	913	7.27
14	A_u	347	333	4.31
15	A_u	108	103	0.20
16	A_u	50	48	10.61
17	B_g	3142	3011	0.00
18	B_g	1469	1408	0.00
19	B_g	1065	1020	0.00
20	B_g	622	596	0.00
21	B_g	100	95	0.00
22	B_u	3193	3060	11.17
23	B_u	3070	2942	0.22
24	B_u	1826	1750	218.64
25	B_u	1460	1399	27.12
26	B_u	1389	1332	78.00
27	B_u	1138	1091	91.13
28	B_u	919	881	16.86
29	B_u	540	517	39.25
30	B_u	236	226	16.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.079	0.769	0.000
C2	0.079	-0.769	0.000
C3	1.193	1.569	0.000
C4	-1.193	-1.569	0.000
O5	-1.193	1.253	0.000
O6	1.193	-1.253	0.000
H7	0.960	2.634	0.000
H8	-0.960	-2.634	0.000
H9	1.798	1.310	0.875
H10	1.798	1.310	-0.875
H11	-1.798	-1.310	0.875
H12	-1.798	-1.310	-0.875

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5468	1.5023	2.5898	1.2143	2.3892	2.1340	3.5150	2.1407	2.1407	2.8365	2.8365
C2	1.5468		2.5898	1.5023	2.3892	1.2143	3.5150	2.1340	2.8365	2.8365	2.1407	2.1407
C3	1.5023	2.5898		3.9415	2.4066	2.8218	1.0901	4.7215	1.0947	1.0947	4.2428	4.2428
C4	2.5898	1.5023	3.9415		2.8218	2.4066	4.7215	1.0901	4.2428	4.2428	1.0947	1.0947
O5	1.2143	2.3892	2.4066	2.8218		3.4602	2.5572	3.8936	3.1171	3.1171	2.7754	2.7754
O6	2.3892	1.2143	2.8218	2.4066	3.4602		3.8936	2.5572	2.7754	2.7754	3.1171	3.1171
H7	2.1340	3.5150	1.0901	4.7215	2.5572	3.8936		5.6059	1.7943	1.7943	4.8914	4.8914
H8	3.5150	2.1340	4.7215	1.0901	3.8936	2.5572	5.6059		4.8914	4.8914	1.7943	1.7943
H9	2.1407	2.8365	1.0947	4.2428	3.1171	2.7754	1.7943	4.8914		1.7493	4.4502	4.7817
H10	2.1407	2.8365	1.0947	4.2428	3.1171	2.7754	1.7943	4.8914	1.7493		4.7817	4.4502
H11	2.8365	2.1407	4.2428	1.0947	2.7754	3.1171	4.8914	1.7943	4.4502	4.7817		1.7493
H12	2.8365	2.1407	4.2428	1.0947	2.7754	3.1171	4.8914	1.7943	4.7817	4.4502	1.7493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.273	C1	C2	O6	119.348
C1	C3	H7	109.788	C1	C3	H9	110.043
C1	C3	H10	110.043	C2	C1	C3	116.273
C2	C1	O5	119.348	C2	C4	H8	109.788
C2	C4	H11	110.043	C2	C4	H12	110.043
C3	C1	O5	124.379	C4	C2	O6	124.379
H7	C3	H9	110.421	H7	C3	H10	110.421
H8	C4	H11	110.421	H8	C4	H12	110.421
H9	C3	H10	106.067	H11	C4	H12	106.067

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

using model chemistry: B3PW91/6-31G**

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	0.366
2	C	0.366
3	C	-0.456
4	C	-0.456
5	O	-0.419
6	O	-0.419
7	H	0.163
8	H	0.163
9	H	0.173
10	H	0.173
11	H	0.173
12	H	0.173

	x	y	z
x	8.039	0.047	0.000
y	0.047	7.308	0.000
z	0.000	0.000	4.729

<r²>	162.459
(<r²>)^1/2	12.746

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

using model chemistry: B3PW91/6-31G**

States and conformations

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