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	hartrees
Energy at 0K	-303.510801
Energy at 298.15K	-303.517156
Nuclear repulsion energy	225.675270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3248	3022	0.00
2	A_g	3155	2935	0.00
3	A_g	1842	1714	0.00
4	A_g	1581	1471	0.00
5	A_g	1513	1408	0.00
6	A_g	1316	1224	0.00
7	A_g	1077	1002	0.00
8	A_g	693	645	0.00
9	A_g	569	530	0.00
10	A_g	386	360	0.00
11	A_u	3214	2991	5.62
12	A_u	1594	1483	24.79
13	A_u	1071	996	7.01
14	A_u	406	377	4.18
15	A_u	128	119	1.58
16	A_u	79	73	7.15
17	B_g	3214	2991	0.00
18	B_g	1597	1486	0.00
19	B_g	1168	1086	0.00
20	B_g	698	650	0.00
21	B_g	108	101	0.00
22	B_u	3248	3022	12.00
23	B_u	3153	2934	0.96
24	B_u	1825	1698	98.48
25	B_u	1582	1472	29.48
26	B_u	1512	1407	69.05
27	B_u	1200	1117	86.76
28	B_u	950	884	21.01
29	B_u	556	518	36.75
30	B_u	257	239	18.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.761	0.000
C2	0.082	-0.761	0.000
C3	1.208	1.547	0.000
C4	-1.208	-1.547	0.000
O5	-1.208	1.248	0.000
O6	1.208	-1.248	0.000
H7	0.985	2.612	0.000
H8	-0.985	-2.612	0.000
H9	1.801	1.290	0.879
H10	1.801	1.290	-0.879
H11	-1.801	-1.290	0.879
H12	-1.801	-1.290	-0.879

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5318	1.5108	2.5691	1.2270	2.3878	2.1355	3.4918	2.1436	2.1436	2.8169	2.8169
C2	1.5318		2.5691	1.5108	2.3878	1.2270	3.4918	2.1355	2.8169	2.8169	2.1436	2.1436
C3	1.5108	2.5691		3.9267	2.4353	2.7951	1.0873	4.7018	1.0904	1.0904	4.2281	4.2281
C4	2.5691	1.5108	3.9267		2.7951	2.4353	4.7018	1.0873	4.2281	4.2281	1.0904	1.0904
O5	1.2270	2.3878	2.4353	2.7951		3.4738	2.5827	3.8657	3.1349	3.1349	2.7501	2.7501
O6	2.3878	1.2270	2.7951	2.4353	3.4738		3.8657	2.5827	2.7501	2.7501	3.1349	3.1349
H7	2.1355	3.4918	1.0873	4.7018	2.5827	3.8657		5.5821	1.7843	1.7843	4.8737	4.8737
H8	3.4918	2.1355	4.7018	1.0873	3.8657	2.5827	5.5821		4.8737	4.8737	1.7843	1.7843
H9	2.1436	2.8169	1.0904	4.2281	3.1349	2.7501	1.7843	4.8737		1.7574	4.4300	4.7659
H10	2.1436	2.8169	1.0904	4.2281	3.1349	2.7501	1.7843	4.8737	1.7574		4.7659	4.4300
H11	2.8169	2.1436	4.2281	1.0904	2.7501	3.1349	4.8737	1.7843	4.4300	4.7659		1.7574
H12	2.8169	2.1436	4.2281	1.0904	2.7501	3.1349	4.8737	1.7843	4.7659	4.4300	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.213	C1	C2	O6	119.479
C1	C3	H7	109.485	C1	C3	H9	109.938
C1	C3	H10	109.938	C2	C1	C3	115.213
C2	C1	O5	119.479	C2	C4	H8	109.485
C2	C4	H11	109.938	C2	C4	H12	109.938
C3	C1	O5	125.308	C4	C2	O6	125.308
H7	C3	H9	110.039	H7	C3	H10	110.039
H8	C4	H11	110.039	H8	C4	H12	110.039
H9	C3	H10	107.378	H11	C4	H12	107.378

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

using model chemistry: CID/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: CID/3-21G*

States and conformations

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