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	hartrees
Energy at 0K	-303.589381
Energy at 298.15K	-303.595574
Nuclear repulsion energy	223.405051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3201	3055	0.00
2	A_g	3102	2961	0.00
3	A_g	1644	1569	0.00
4	A_g	1550	1479	0.00
5	A_g	1474	1407	0.00
6	A_g	1267	1209	0.00
7	A_g	1031	984	0.00
8	A_g	660	630	0.00
9	A_g	544	520	0.00
10	A_g	374	357	0.00
11	A_u	3170	3026	5.49
12	A_u	1573	1501	22.43
13	A_u	1043	996	5.95
14	A_u	387	370	2.07
15	A_u	126	120	1.49
16	A_u	73	70	5.71
17	B_g	3170	3026	0.00
18	B_g	1576	1504	0.00
19	B_g	1132	1081	0.00
20	B_g	677	646	0.00
21	B_g	98	94	0.00
22	B_u	3201	3055	12.73
23	B_u	3102	2961	0.81
24	B_u	1633	1558	22.68
25	B_u	1554	1483	34.89
26	B_u	1473	1406	67.86
27	B_u	1166	1113	79.38
28	B_u	913	872	27.42
29	B_u	533	509	26.88
30	B_u	245	234	16.88

Atom	x (Å)	y (Å)	z (Å)
C1	-0.078	0.765	0.000
C2	0.078	-0.765	0.000
C3	1.226	1.544	0.000
C4	-1.226	-1.544	0.000
O5	-1.226	1.272	0.000
O6	1.226	-1.272	0.000
H7	1.008	2.614	0.000
H8	-1.008	-2.614	0.000
H9	1.817	1.279	0.883
H10	1.817	1.279	-0.883
H11	-1.817	-1.279	0.883
H12	-1.817	-1.279	-0.883

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5382	1.5186	2.5783	1.2544	2.4184	2.1443	3.5046	2.1528	2.1528	2.8252	2.8252
C2	1.5382		2.5783	1.5186	2.4184	1.2544	3.5046	2.1443	2.8252	2.8252	2.1528	2.1528
C3	1.5186	2.5783		3.9423	2.4663	2.8155	1.0920	4.7198	1.0948	1.0948	4.2433	4.2433
C4	2.5783	1.5186	3.9423		2.8155	2.4663	4.7198	1.0920	4.2433	4.2433	1.0948	1.0948
O5	1.2544	2.4184	2.4663	2.8155		3.5324	2.6060	3.8917	3.1680	3.1680	2.7634	2.7634
O6	2.4184	1.2544	2.8155	2.4663	3.5324		3.8917	2.6060	2.7634	2.7634	3.1680	3.1680
H7	2.1443	3.5046	1.0920	4.7198	2.6060	3.8917		5.6031	1.7928	1.7928	4.8905	4.8905
H8	3.5046	2.1443	4.7198	1.0920	3.8917	2.6060	5.6031		4.8905	4.8905	1.7928	1.7928
H9	2.1528	2.8252	1.0948	4.2433	3.1680	2.7634	1.7928	4.8905		1.7652	4.4442	4.7820
H10	2.1528	2.8252	1.0948	4.2433	3.1680	2.7634	1.7928	4.8905	1.7652		4.7820	4.4442
H11	2.8252	2.1528	4.2433	1.0948	2.7634	3.1680	4.8905	1.7928	4.4442	4.7820		1.7652
H12	2.8252	2.1528	4.2433	1.0948	2.7634	3.1680	4.8905	1.7928	4.7820	4.4442	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.016	C1	C2	O6	119.655
C1	C3	H7	109.360	C1	C3	H9	109.866
C1	C3	H10	109.866	C2	C1	C3	115.016
C2	C1	O5	119.655	C2	C4	H8	109.360
C2	C4	H11	109.866	C2	C4	H12	109.866
C3	C1	O5	125.329	C4	C2	O6	125.329
H7	C3	H9	110.140	H7	C3	H10	110.140
H8	C4	H11	110.140	H8	C4	H12	110.140
H9	C3	H10	107.448	H11	C4	H12	107.448

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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