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	hartrees
Energy at 0K	-303.515095
Energy at 298.15K	-303.521446
Nuclear repulsion energy	225.536659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3244	3054	0.00
2	A_g	3151	2966	0.00
3	A_g	1834	1727	0.00
4	A_g	1579	1486	0.00
5	A_g	1511	1423	0.00
6	A_g	1312	1235	0.00
7	A_g	1075	1012	0.00
8	A_g	690	649	0.00
9	A_g	567	534	0.00
10	A_g	385	363	0.00
11	A_u	3210	3022	5.66
12	A_u	1593	1499	24.71
13	A_u	1069	1007	6.99
14	A_u	405	381	4.23
15	A_u	127	120	1.68
16	A_u	77	73	7.09
17	B_g	3210	3022	0.00
18	B_g	1596	1502	0.00
19	B_g	1166	1097	0.00
20	B_g	698	657	0.00
21	B_g	107	100	0.00
22	B_u	3244	3054	12.21
23	B_u	3150	2965	0.99
24	B_u	1816	1709	102.45
25	B_u	1581	1488	29.94
26	B_u	1511	1422	68.52
27	B_u	1198	1128	86.58
28	B_u	947	891	21.59
29	B_u	555	522	36.54
30	B_u	256	241	18.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.762	0.000
C2	0.082	-0.762	0.000
C3	1.210	1.547	0.000
C4	-1.210	-1.547	0.000
O5	-1.210	1.249	0.000
O6	1.210	-1.249	0.000
H7	0.987	2.612	0.000
H8	-0.987	-2.612	0.000
H9	1.801	1.289	0.879
H10	1.801	1.289	-0.879
H11	-1.801	-1.289	0.879
H12	-1.801	-1.289	-0.879

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5334	1.5115	2.5702	1.2280	2.3901	2.1364	3.4934	2.1441	2.1441	2.8171	2.8171
C2	1.5334		2.5702	1.5115	2.3901	1.2280	3.4934	2.1364	2.8171	2.8171	2.1441	2.1441
C3	1.5115	2.5702		3.9280	2.4375	2.7961	1.0874	4.7037	1.0906	1.0906	4.2288	4.2288
C4	2.5702	1.5115	3.9280		2.7961	2.4375	4.7037	1.0874	4.2288	4.2288	1.0906	1.0906
O5	1.2280	2.3901	2.4375	2.7961		3.4771	2.5853	3.8670	3.1369	3.1369	2.7500	2.7500
O6	2.3901	1.2280	2.7961	2.4375	3.4771		3.8670	2.5853	2.7500	2.7500	3.1369	3.1369
H7	2.1364	3.4934	1.0874	4.7037	2.5853	3.8670		5.5844	1.7847	1.7847	4.8749	4.8749
H8	3.4934	2.1364	4.7037	1.0874	3.8670	2.5853	5.5844		4.8749	4.8749	1.7847	1.7847
H9	2.1441	2.8171	1.0906	4.2288	3.1369	2.7500	1.7847	4.8749		1.7575	4.4302	4.7661
H10	2.1441	2.8171	1.0906	4.2288	3.1369	2.7500	1.7847	4.8749	1.7575		4.7661	4.4302
H11	2.8171	2.1441	4.2288	1.0906	2.7500	3.1369	4.8749	1.7847	4.4302	4.7661		1.7575
H12	2.8171	2.1441	4.2288	1.0906	2.7500	3.1369	4.8749	1.7847	4.7661	4.4302	1.7575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.153	C1	C2	O6	119.479
C1	C3	H7	109.498	C1	C3	H9	109.920
C1	C3	H10	109.920	C2	C1	C3	115.153
C2	C1	O5	119.479	C2	C4	H8	109.498
C2	C4	H11	109.920	C2	C4	H12	109.920
C3	C1	O5	125.368	C4	C2	O6	125.368
H7	C3	H9	110.055	H7	C3	H10	110.055
H8	C4	H11	110.055	H8	C4	H12	110.055
H9	C3	H10	107.368	H11	C4	H12	107.368

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

using model chemistry: CISD/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: CISD/3-21G

States and conformations

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