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	hartrees
Energy at 0K	-345.019543
Energy at 298.15K
HF Energy	-343.549418
Nuclear repulsion energy	323.149139

Atom	x (Å)	y (Å)
C1	0.000	0.567
C2	-1.033	-0.362
C3	-0.743	-1.712
C4	0.581	-2.138
C5	1.613	-1.214
C6	1.318	0.140
C7	-0.294	2.012
O8	-1.401	2.487
H9	0.592	2.662
H10	-2.048	-0.006
H11	-1.539	-2.435
H12	0.804	-3.191
H13	2.636	-1.546
H14	2.112	0.869

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3893	2.3973	2.7669	2.4026	1.3857	1.4746	2.3765	2.1776	2.1262	3.3736	3.8426	3.3779	2.1333
C2	1.3893		1.3812	2.3999	2.7797	2.4045	2.4863	2.8722	3.4335	1.0751	2.1339	3.3730	3.8550	3.3772
C3	2.3973	1.3812		1.3905	2.4080	2.7716	3.7513	4.2502	4.5741	2.1480	1.0754	2.1399	3.3828	3.8489
C4	2.7669	2.3999	1.3905		1.3857	2.3951	4.2414	5.0316	4.8007	3.3844	2.1407	1.0757	2.1387	3.3748
C5	2.4026	2.7797	2.4080	1.3857		1.3858	3.7472	4.7725	4.0084	3.8546	3.3805	2.1356	1.0753	2.1419
C6	1.3857	2.4045	2.7716	2.3951	1.3858		2.4703	3.5917	2.6245	3.3691	3.8469	3.3702	2.1396	1.0773
C7	1.4746	2.4863	3.7513	4.2414	3.7472	2.4703		1.2046	1.0995	2.6734	4.6180	5.3171	4.6086	2.6633
O8	2.3765	2.8722	4.2502	5.0316	4.7725	3.5917	1.2046		2.0012	2.5750	4.9235	6.0904	5.7056	3.8673
H9	2.1776	3.4335	4.5741	4.8007	4.0084	2.6245	1.0995	2.0012		3.7536	5.5252	5.8567	4.6779	2.3504
H10	2.1262	1.0751	2.1480	3.3844	3.8546	3.3691	2.6734	2.5750	3.7536		2.4816	4.2749	4.9298	4.2504
H11	3.3736	2.1339	1.0754	2.1407	3.3805	3.8469	4.6180	4.9235	5.5252	2.4816		2.4625	4.2687	4.9242
H12	3.8426	3.3730	2.1399	1.0757	2.1356	3.3702	5.3171	6.0904	5.8567	4.2749	2.4625		2.4615	4.2649
H13	3.3779	3.8550	3.3828	2.1387	1.0753	2.1396	4.6086	5.7056	4.6779	4.9298	4.2687	2.4615		2.4710
H14	2.1333	3.3772	3.8489	3.3748	2.1419	1.0773	2.6633	3.8673	2.3504	4.2504	4.9242	4.2649	2.4710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.837	C1	C2	H10	118.702
C1	C6	C5	120.201	C1	C6	H14	119.497
C1	C7	O8	124.705	C1	C7	H9	114.777
C2	C1	C6	120.108	C2	C1	C7	120.462
C2	C3	C4	119.962	C2	C3	H11	120.095
C3	C2	H10	121.461	C3	C4	C5	120.315
C3	C4	H12	119.843	C4	C3	H11	119.943
C4	C5	C6	119.577	C4	C5	H13	120.177
C5	C4	H12	119.842	C5	C6	H14	120.301
C6	C1	C7	119.430	C6	C5	H13	120.245
O8	C7	H9	120.518

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: CCSD=FULL/cc-pVTZ

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 C6H5CHO (benzaldehyde)

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)