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	hartrees
Energy at 0K	-58.059616
Energy at 298.15K	-58.065570
Nuclear repulsion energy	119.725791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3180	3080	0.00
2	A_g	3056	2959	0.00
3	A_g	1664	1612	0.00
4	A_g	1469	1422	0.00
5	A_g	1422	1377	0.00
6	A_g	1299	1258	0.00
7	A_g	1022	990	0.00
8	A_g	684	662	0.00
9	A_g	521	504	0.00
10	A_g	354	342	0.00
11	A_u	3132	3033	30.93
12	A_u	1469	1423	35.95
13	A_u	993	961	8.69
14	A_u	364	353	3.57
15	A_u	101	98	0.91
16	A_u	52	50	14.30
17	B_g	3131	3032	0.00
18	B_g	1474	1427	0.00
19	B_g	1083	1048	0.00
20	B_g	626	606	0.00
21	B_g	91	88	0.00
22	B_u	3181	3081	38.55
23	B_u	3056	2959	3.57
24	B_u	1657	1605	165.47
25	B_u	1472	1425	47.80
26	B_u	1418	1373	81.61
27	B_u	1145	1109	80.72
28	B_u	937	907	12.37
29	B_u	532	515	37.86
30	B_u	232	225	17.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.069	0.780	0.000
C2	0.069	-0.780	0.000
C3	1.220	1.596	0.000
C4	-1.220	-1.596	0.000
O5	-1.220	1.289	0.000
O6	1.220	-1.289	0.000
H7	0.979	2.667	0.000
H8	-0.979	-2.667	0.000
H9	1.831	1.341	0.882
H10	1.831	1.341	-0.882
H11	-1.831	-1.341	0.882
H12	-1.831	-1.341	-0.882

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5669	1.5250	2.6402	1.2588	2.4383	2.1581	3.5658	2.1687	2.1687	2.8956	2.8956
C2	1.5669		2.6402	1.5250	2.4383	1.2588	3.5658	2.1581	2.8956	2.8956	2.1687	2.1687
C3	1.5250	2.6402		4.0172	2.4593	2.8849	1.0987	4.7965	1.1034	1.1034	4.3257	4.3257
C4	2.6402	1.5250	4.0172		2.8849	2.4593	4.7965	1.0987	4.3257	4.3257	1.1034	1.1034
O5	1.2588	2.4383	2.4593	2.8849		3.5502	2.5947	3.9641	3.1769	3.1769	2.8407	2.8407
O6	2.4383	1.2588	2.8849	2.4593	3.5502		3.9641	2.5947	2.8407	2.8407	3.1769	3.1769
H7	2.1581	3.5658	1.0987	4.7965	2.5947	3.9641		5.6823	1.8073	1.8073	4.9737	4.9737
H8	3.5658	2.1581	4.7965	1.0987	3.9641	2.5947	5.6823		4.9737	4.9737	1.8073	1.8073
H9	2.1687	2.8956	1.1034	4.3257	3.1769	2.8407	1.8073	4.9737		1.7650	4.5393	4.8703
H10	2.1687	2.8956	1.1034	4.3257	3.1769	2.8407	1.8073	4.9737	1.7650		4.8703	4.5393
H11	2.8956	2.1687	4.3257	1.1034	2.8407	3.1769	4.9737	1.8073	4.5393	4.8703		1.7650
H12	2.8956	2.1687	4.3257	1.1034	2.8407	3.1769	4.9737	1.8073	4.8703	4.5393	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.277	C1	C2	O6	118.885
C1	C3	H7	109.612	C1	C3	H9	110.165
C1	C3	H10	110.165	C2	C1	C3	117.277
C2	C1	O5	118.885	C2	C4	H8	109.612
C2	C4	H11	110.165	C2	C4	H12	110.165
C3	C1	O5	123.838	C4	C2	O6	123.838
H7	C3	H9	110.318	H7	C3	H10	110.318
H8	C4	H11	110.318	H8	C4	H12	110.318
H9	C3	H10	106.218	H11	C4	H12	106.218

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

using model chemistry: B3LYP/CEP-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	-0.104
2	C	-0.104
3	C	-0.396
4	C	-0.396
5	O	-0.038
6	O	-0.038
7	H	0.199
8	H	0.199
9	H	0.170
10	H	0.170
11	H	0.170
12	H	0.170

	x	y	z
x	8.577	-0.160	0.000
y	-0.160	7.156	0.000
z	0.000	0.000	4.574

<r²>	137.836
(<r²>)^1/2	11.740

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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