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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A
1	3	no	CI	¹A_g

	hartrees
Energy at 0K	-305.619562
Energy at 298.15K
HF Energy	-304.697086
Nuclear repulsion energy	226.291232

Atom	x (Å)	y (Å)	z (Å)
C1	-0.053	0.744	0.000
C2	0.053	-0.744	0.000
C3	1.181	1.588	0.000
C4	-1.181	-1.588	0.000
O5	-1.181	1.226	0.000
O6	1.181	-1.226	0.000
H7	0.895	2.634	0.000
H8	-0.895	-2.634	0.000
H9	1.787	1.369	0.877
H10	1.787	1.369	-0.877
H11	-1.787	-1.369	0.877
H12	-1.787	-1.369	-0.877

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4921	1.4952	2.5907	1.2261	2.3244	2.1144	3.4813	2.1318	2.1318	2.8703	2.8703
C2	1.4921		2.5907	1.4952	2.3244	1.2261	3.4813	2.1144	2.8703	2.8703	2.1318	2.1318
C3	1.4952	2.5907		3.9582	2.3893	2.8139	1.0839	4.7049	1.0882	1.0882	4.2802	4.2802
C4	2.5907	1.4952	3.9582		2.8139	2.3893	4.7049	1.0839	4.2802	4.2802	1.0882	1.0882
O5	1.2261	2.3244	2.3893	2.8139		3.4039	2.5086	3.8701	3.0977	3.0977	2.8049	2.8049
O6	2.3244	1.2261	2.8139	2.3893	3.4039		3.8701	2.5086	2.8049	2.8049	3.0977	3.0977
H7	2.1144	3.4813	1.0839	4.7049	2.5086	3.8701		5.5637	1.7788	1.7788	4.8973	4.8973
H8	3.4813	2.1144	4.7049	1.0839	3.8701	2.5086	5.5637		4.8973	4.8973	1.7788	1.7788
H9	2.1318	2.8703	1.0882	4.2802	3.0977	2.8049	1.7788	4.8973		1.7540	4.5016	4.8312
H10	2.1318	2.8703	1.0882	4.2802	3.0977	2.8049	1.7788	4.8973	1.7540		4.8312	4.5016
H11	2.8703	2.1318	4.2802	1.0882	2.8049	3.0977	4.8973	1.7788	4.5016	4.8312		1.7540
H12	2.8703	2.1318	4.2802	1.0882	2.8049	3.0977	4.8973	1.7788	4.8312	4.5016	1.7540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.279	C1	C2	O6	117.216
C1	C3	H7	109.092	C1	C3	H9	110.225
C1	C3	H10	110.225	C2	C1	C3	120.279
C2	C1	O5	117.216	C2	C4	H8	109.092
C2	C4	H11	110.225	C2	C4	H12	110.225
C3	C1	O5	122.505	C4	C2	O6	122.505
H7	C3	H9	109.948	H7	C3	H10	109.948
H8	C4	H11	109.948	H8	C4	H12	109.948
H9	C3	H10	107.389	H11	C4	H12	107.389

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

using model chemistry: MP3/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

Conformer 3 (CI)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-305.619563
Energy at 298.15K
HF Energy	-304.697050
Nuclear repulsion energy	226.296579

Atom	x (Å)	y (Å)	z (Å)
C1	0.082	0.767	0.000
C2	-0.082	-0.767	0.000
C3	-1.194	1.572	0.000
C4	1.194	-1.572	0.000
O5	1.194	1.250	-0.000
O6	-1.194	-1.250	-0.000
H7	-0.946	2.629	-0.000
H8	0.946	-2.629	-0.000
H9	-1.792	1.324	-0.874
H10	-1.792	1.324	0.875
H11	1.792	-1.324	-0.874
H12	1.792	-1.324	0.875

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5432	1.5082	2.5905	1.2125	2.3868	2.1264	3.5043	2.1415	2.1415	2.8397	2.8399
C2	1.5432		2.5905	1.5082	2.3868	1.2125	3.5043	2.1264	2.8397	2.8399	2.1415	2.1415
C3	1.5082	2.5905		3.9483	2.4092	2.8226	1.0851	4.7147	1.0885	1.0885	4.2508	4.2509
C4	2.5905	1.5082	3.9483		2.8226	2.4092	4.7147	1.0851	4.2508	4.2509	1.0885	1.0885
O5	1.2125	2.3868	2.4092	2.8226		3.4573	2.5455	3.8869	3.1123	3.1123	2.7836	2.7841
O6	2.3868	1.2125	2.8226	2.4092	3.4573		3.8869	2.5455	2.7836	2.7841	3.1123	3.1123
H7	2.1264	3.5043	1.0851	4.7147	2.5455	3.8869		5.5877	1.7842	1.7842	4.8873	4.8876
H8	3.5043	2.1264	4.7147	1.0851	3.8869	2.5455	5.5877		4.8873	4.8876	1.7842	1.7842
H9	2.1415	2.8397	1.0885	4.2508	3.1123	2.7836	1.7842	4.8873		1.7493	4.4563	4.7874
H10	2.1415	2.8399	1.0885	4.2509	3.1123	2.7841	1.7842	4.8876	1.7493		4.7874	4.4564
H11	2.8397	2.1415	4.2508	1.0885	2.7836	3.1123	4.8873	1.7842	4.4563	4.7874		1.7493
H12	2.8399	2.1415	4.2509	1.0885	2.7841	3.1123	4.8876	1.7842	4.7874	4.4564	1.7493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.189	C1	C2	O6	119.545
C1	C3	H7	109.068	C1	C3	H9	110.065
C1	C3	H10	110.066	C2	C1	C3	116.189
C2	C1	O5	119.545	C2	C4	H8	109.068
C2	C4	H11	110.065	C2	C4	H12	110.066
C3	C1	O5	124.265	C4	C2	O6	124.265
H7	C3	H9	110.340	H7	C3	H10	110.342
H8	C4	H11	110.340	H8	C4	H12	110.342
H9	C3	H10	106.944	H11	C4	H12	106.944

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.000	-0.772
C2	0.006	0.000	0.772
C3	1.341	-0.000	-1.448
C4	-1.341	0.000	1.448
O5	-1.066	-0.000	-1.361
O6	1.066	0.000	1.361
H7	1.912	0.876	-1.144
H8	-1.912	-0.876	1.144
H9	1.914	-0.874	-1.142
H10	1.198	-0.001	-2.524
H11	-1.914	0.874	1.142
H12	-1.198	0.001	2.524

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5432	1.5083	2.5905	1.2125	2.3868	2.1415	2.8403	2.1416	2.1264	2.8394	3.5043
C2	1.5432		2.5905	1.5083	2.3868	1.2125	2.8403	2.1415	2.8394	3.5043	2.1416	2.1264
C3	1.5083	2.5905		3.9484	2.4092	2.8226	1.0885	4.2512	1.0885	1.0851	4.2506	4.7147
C4	2.5905	1.5083	3.9484		2.8226	2.4092	4.2512	1.0885	4.2506	4.7147	1.0885	1.0851
O5	1.2125	2.3868	2.4092	2.8226		3.4573	3.1117	2.7850	3.1128	2.5454	2.7829	3.8870
O6	2.3868	1.2125	2.8226	2.4092	3.4573		2.7850	3.1117	2.7829	3.8870	3.1128	2.5454
H7	2.1415	2.8403	1.0885	4.2512	3.1117	2.7850		4.7880	1.7493	1.7841	4.4565	4.8878
H8	2.8403	2.1415	4.2512	1.0885	2.7850	3.1117	4.7880		4.4565	4.8878	1.7493	1.7841
H9	2.1416	2.8394	1.0885	4.2506	3.1128	2.7829	1.7493	4.4565		1.7842	4.7870	4.8873
H10	2.1264	3.5043	1.0851	4.7147	2.5454	3.8870	1.7841	4.8878	1.7842		4.8873	5.5877
H11	2.8394	2.1416	4.2506	1.0885	2.7829	3.1128	4.4565	1.7493	4.7870	4.8873		1.7842
H12	3.5043	2.1264	4.7147	1.0851	3.8870	2.5454	4.8878	1.7841	4.8873	5.5877	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.191	C1	C2	O6	119.547
C1	C3	H7	110.061	C1	C3	H9	110.072
C1	C3	H10	109.066	C2	C1	C3	116.191
C2	C1	O5	119.547	C2	C4	H8	110.061
C2	C4	H11	110.072	C2	C4	H12	109.066
C3	C1	O5	124.262	C4	C2	O6	124.262
H7	C3	H9	106.946	H7	C3	H10	110.335
H8	C4	H11	106.946	H8	C4	H12	110.335
H9	C3	H10	110.346	H11	C4	H12	110.346

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

using model chemistry: MP3/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

Conformer 3 (CI)

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