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	hartrees
Energy at 0K	-305.789968
Energy at 298.15K	-305.796121
Nuclear repulsion energy	225.868937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3218	3048	0.00
2	A_g	3097	2933	0.00
3	A_g	1760	1667	0.00
4	A_g	1499	1419	0.00
5	A_g	1435	1359	0.00
6	A_g	1322	1252	0.00
7	A_g	1032	977	0.00
8	A_g	708	671	0.00
9	A_g	536	507	0.00
10	A_g	369	350	0.00
11	A_u	3179	3011	5.18
12	A_u	1498	1419	25.85
13	A_u	983	931	4.58
14	A_u	353	334	3.74
15	A_u	126	119	0.00
16	A_u	59	56	8.97
17	B_g	3179	3011	0.00
18	B_g	1503	1423	0.00
19	B_g	1085	1028	0.00
20	B_g	628	595	0.00
21	B_g	126	120	0.00
22	B_u	3218	3048	10.65
23	B_u	3097	2933	1.27
24	B_u	1759	1666	131.09
25	B_u	1500	1421	34.64
26	B_u	1425	1350	80.37
27	B_u	1161	1099	71.93
28	B_u	939	890	16.47
29	B_u	547	518	37.34
30	B_u	244	231	14.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.078	0.767	0.000
C2	0.078	-0.767	0.000
C3	1.195	1.566	0.000
C4	-1.195	-1.566	0.000
O5	-1.195	1.255	0.000
O6	1.195	-1.255	0.000
H7	0.956	2.628	0.000
H8	-0.956	-2.628	0.000
H9	1.798	1.312	0.875
H10	1.798	1.312	-0.875
H11	-1.798	-1.312	0.875
H12	-1.798	-1.312	-0.875

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5419	1.5030	2.5865	1.2189	2.3891	2.1289	3.5067	2.1406	2.1406	2.8369	2.8369
C2	1.5419		2.5865	1.5030	2.3891	1.2189	3.5067	2.1289	2.8369	2.8369	2.1406	2.1406
C3	1.5030	2.5865		3.9397	2.4104	2.8205	1.0888	4.7133	1.0923	1.0923	4.2437	4.2437
C4	2.5865	1.5030	3.9397		2.8205	2.4104	4.7133	1.0888	4.2437	4.2437	1.0923	1.0923
O5	1.2189	2.3891	2.4104	2.8205		3.4654	2.5520	3.8900	3.1189	3.1189	2.7782	2.7782
O6	2.3891	1.2189	2.8205	2.4104	3.4654		3.8900	2.5520	2.7782	2.7782	3.1189	3.1189
H7	2.1289	3.5067	1.0888	4.7133	2.5520	3.8900		5.5929	1.7904	1.7904	4.8863	4.8863
H8	3.5067	2.1289	4.7133	1.0888	3.8900	2.5520	5.5929		4.8863	4.8863	1.7904	1.7904
H9	2.1406	2.8369	1.0923	4.2437	3.1189	2.7782	1.7904	4.8863		1.7497	4.4521	4.7836
H10	2.1406	2.8369	1.0923	4.2437	3.1189	2.7782	1.7904	4.8863	1.7497		4.7836	4.4521
H11	2.8369	2.1406	4.2437	1.0923	2.7782	3.1189	4.8863	1.7904	4.4521	4.7836		1.7497
H12	2.8369	2.1406	4.2437	1.0923	2.7782	3.1189	4.8863	1.7904	4.7836	4.4521	1.7497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.298	C1	C2	O6	119.390
C1	C3	H7	109.408	C1	C3	H9	110.134
C1	C3	H10	110.134	C2	C1	C3	116.298
C2	C1	O5	119.390	C2	C4	H8	109.408
C2	C4	H11	110.134	C2	C4	H12	110.134
C3	C1	O5	124.312	C4	C2	O6	124.312
H7	C3	H9	110.345	H7	C3	H10	110.345
H8	C4	H11	110.345	H8	C4	H12	110.345
H9	C3	H10	106.442	H11	C4	H12	106.442

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C4H6O2 (2,3-Butanedione)

using model chemistry: MP2=FULL/6-311G*

States and conformations

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