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	hartrees
Energy at 0K	-306.476024
Energy at 298.15K	-306.482053
Nuclear repulsion energy	225.375395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3175	3049	0.00
2	A_g	3065	2944	0.00
3	A_g	1811	1739	0.00
4	A_g	1485	1426	0.00
5	A_g	1419	1363	0.00
6	A_g	1294	1242	0.00
7	A_g	1024	983	0.00
8	A_g	688	661	0.00
9	A_g	524	503	0.00
10	A_g	363	349	0.00
11	A_u	3124	3000	6.62
12	A_u	1489	1430	18.80
13	A_u	973	934	6.29
14	A_u	348	335	5.18
15	A_u	117	113	0.03
16	A_u	56	54	10.13
17	B_g	3124	3000	0.00
18	B_g	1493	1434	0.00
19	B_g	1079	1036	0.00
20	B_g	626	601	0.00
21	B_g	114	109	0.00
22	B_u	3176	3050	15.43
23	B_u	3065	2943	0.43
24	B_u	1810	1738	209.55
25	B_u	1486	1427	26.78
26	B_u	1413	1357	61.92
27	B_u	1145	1099	87.37
28	B_u	919	882	21.91
29	B_u	542	521	40.15
30	B_u	240	230	16.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.080	0.771	0.000
C2	0.080	-0.771	0.000
C3	1.195	1.577	0.000
C4	-1.195	-1.577	0.000
O5	-1.195	1.255	0.000
O6	1.195	-1.255	0.000
H7	0.957	2.642	0.000
H8	-0.957	-2.642	0.000
H9	1.803	1.324	0.876
H10	1.803	1.324	-0.876
H11	-1.803	-1.324	0.876
H12	-1.803	-1.324	-0.876

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5502	1.5087	2.5998	1.2159	2.3938	2.1392	3.5240	2.1488	2.1488	2.8504	2.8504
C2	1.5502		2.5998	1.5087	2.3938	1.2159	3.5240	2.1392	2.8504	2.8504	2.1488	2.1488
C3	1.5087	2.5998		3.9581	2.4122	2.8323	1.0913	4.7366	1.0959	1.0959	4.2630	4.2630
C4	2.5998	1.5087	3.9581		2.8323	2.4122	4.7366	1.0913	4.2630	4.2630	1.0959	1.0959
O5	1.2159	2.3938	2.4122	2.8323		3.4661	2.5604	3.9045	3.1240	3.1240	2.7907	2.7907
O6	2.3938	1.2159	2.8323	2.4122	3.4661		3.9045	2.5604	2.7907	2.7907	3.1240	3.1240
H7	2.1392	3.5240	1.0913	4.7366	2.5604	3.9045		5.6202	1.7947	1.7947	4.9105	4.9105
H8	3.5240	2.1392	4.7366	1.0913	3.9045	2.5604	5.6202		4.9105	4.9105	1.7947	1.7947
H9	2.1488	2.8504	1.0959	4.2630	3.1240	2.7907	1.7947	4.9105		1.7527	4.4732	4.8043
H10	2.1488	2.8504	1.0959	4.2630	3.1240	2.7907	1.7947	4.9105	1.7527		4.8043	4.4732
H11	2.8504	2.1488	4.2630	1.0959	2.7907	3.1240	4.9105	1.7947	4.4732	4.8043		1.7527
H12	2.8504	2.1488	4.2630	1.0959	2.7907	3.1240	4.9105	1.7947	4.8043	4.4732	1.7527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.399	C1	C2	O6	119.365
C1	C3	H7	109.682	C1	C3	H9	110.171
C1	C3	H10	110.171	C2	C1	C3	116.399
C2	C1	O5	119.365	C2	C4	H8	109.682
C2	C4	H11	110.171	C2	C4	H12	110.171
C3	C1	O5	124.236	C4	C2	O6	124.236
H7	C3	H9	110.281	H7	C3	H10	110.281
H8	C4	H11	110.281	H8	C4	H12	110.281
H9	C3	H10	106.205	H11	C4	H12	106.205

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

using model chemistry: B3LYP/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	0.385
2	C	0.385
3	C	-0.523
4	C	-0.523
5	O	-0.415
6	O	-0.415
7	H	0.178
8	H	0.178
9	H	0.188
10	H	0.188
11	H	0.188
12	H	0.188

	x	y	z
x	7.961	0.027	0.000
y	0.027	7.256	0.000
z	0.000	0.000	4.660

<r²>	163.512
(<r²>)^1/2	12.787

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

using model chemistry: B3LYP/6-31G*

States and conformations

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