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	hartrees
Energy at 0K	-303.623509
Energy at 298.15K	-303.629657
Nuclear repulsion energy	223.350081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3140	3018	0.00
2	A_g	3049	2930	0.00
3	A_g	1710	1644	0.00
4	A_g	1537	1477	0.00
5	A_g	1460	1403	0.00
6	A_g	1256	1207	0.00
7	A_g	1030	990	0.00
8	A_g	655	629	0.00
9	A_g	542	521	0.00
10	A_g	369	355	0.00
11	A_u	3108	2988	8.85
12	A_u	1551	1491	21.23
13	A_u	1035	995	5.35
14	A_u	384	369	3.15
15	A_u	123	118	1.55
16	A_u	75	72	5.84
17	B_g	3108	2988	0.00
18	B_g	1554	1494	0.00
19	B_g	1120	1076	0.00
20	B_g	667	641	0.00
21	B_g	100	97	0.00
22	B_u	3140	3018	15.25
23	B_u	3049	2930	2.06
24	B_u	1689	1623	66.03
25	B_u	1538	1479	29.16
26	B_u	1460	1403	59.12
27	B_u	1155	1110	77.18
28	B_u	904	869	24.54
29	B_u	530	510	29.80
30	B_u	243	234	16.72

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.768	0.000
C2	0.082	-0.768	0.000
C3	1.224	1.554	0.000
C4	-1.224	-1.554	0.000
O5	-1.224	1.265	0.000
O6	1.224	-1.265	0.000
H7	1.002	2.627	0.000
H8	-1.002	-2.627	0.000
H9	1.818	1.291	0.886
H10	1.818	1.291	-0.886
H11	-1.818	-1.291	0.886
H12	-1.818	-1.291	-0.886

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5450	1.5241	2.5879	1.2454	2.4166	2.1523	3.5179	2.1605	2.1605	2.8355	2.8355
C2	1.5450		2.5879	1.5241	2.4166	1.2454	3.5179	2.1523	2.8355	2.8355	2.1605	2.1605
C3	1.5241	2.5879		3.9564	2.4646	2.8196	1.0956	4.7372	1.0986	1.0986	4.2584	4.2584
C4	2.5879	1.5241	3.9564		2.8196	2.4646	4.7372	1.0956	4.2584	4.2584	1.0986	1.0986
O5	1.2454	2.4166	2.4646	2.8196		3.5207	2.6098	3.8989	3.1681	3.1681	2.7704	2.7704
O6	2.4166	1.2454	2.8196	2.4646	3.5207		3.8989	2.6098	2.7704	2.7704	3.1681	3.1681
H7	2.1523	3.5179	1.0956	4.7372	2.6098	3.8989		5.6240	1.7984	1.7984	4.9086	4.9086
H8	3.5179	2.1523	4.7372	1.0956	3.8989	2.6098	5.6240		4.9086	4.9086	1.7984	1.7984
H9	2.1605	2.8355	1.0986	4.2584	3.1681	2.7704	1.7984	4.9086		1.7721	4.4596	4.7988
H10	2.1605	2.8355	1.0986	4.2584	3.1681	2.7704	1.7984	4.9086	1.7721		4.7988	4.4596
H11	2.8355	2.1605	4.2584	1.0986	2.7704	3.1681	4.9086	1.7984	4.4596	4.7988		1.7721
H12	2.8355	2.1605	4.2584	1.0986	2.7704	3.1681	4.9086	1.7984	4.7988	4.4596	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.958	C1	C2	O6	119.623
C1	C3	H7	109.391	C1	C3	H9	109.865
C1	C3	H10	109.865	C2	C1	C3	114.958
C2	C1	O5	119.623	C2	C4	H8	109.391
C2	C4	H11	109.865	C2	C4	H12	109.865
C3	C1	O5	125.420	C4	C2	O6	125.420
H7	C3	H9	110.091	H7	C3	H10	110.091
H8	C4	H11	110.091	H8	C4	H12	110.091
H9	C3	H10	107.516	H11	C4	H12	107.516

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

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

States and conformations

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