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: B2PLYP=FULLultrafine/daug-cc-pVTZ

States and conformations

Geometric Data calculated at B2PLYP=FULLultrafine/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.569	0.000
C2	-1.041	-0.361	0.000
C3	-0.754	-1.715	0.000
C4	0.572	-2.148	0.000
C5	1.612	-1.225	0.000
C6	1.324	0.134	0.000
C7	-0.283	2.017	0.000
O8	-1.392	2.507	0.000
H9	0.616	2.661	0.000
H10	-2.059	-0.001	0.000
H11	-1.555	-2.439	0.000
H12	0.792	-3.205	0.000
H13	2.637	-1.564	0.000
H14	2.123	0.862	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3962	2.4058	2.7764	2.4117	1.3935	1.4749	2.3857	2.1807	2.1365	3.3866	3.8566	3.3915	2.1435
C2	1.3962		1.3848	2.4072	2.7899	2.4161	2.4957	2.8893	3.4466	1.0798	2.1410	3.3839	3.8696	3.3927
C3	2.4058	1.3848		1.3942	2.4155	2.7811	3.7619	4.2705	4.5860	2.1553	1.0798	2.1467	3.3936	3.8628
C4	2.7764	2.4072	1.3942		1.3900	2.4019	4.2512	5.0519	4.8091	3.3959	2.1468	1.0802	2.1456	3.3860
C5	2.4117	2.7899	2.4155	1.3900		1.3888	3.7547	4.7903	4.0118	3.8695	3.3913	2.1430	1.0797	2.1489
C6	1.3935	2.4161	2.7811	2.4019	1.3888		2.4753	3.6064	2.6249	3.3855	3.8609	3.3808	2.1461	1.0817
C7	1.4749	2.4957	3.7619	4.2512	3.7547	2.4753		1.2124	1.1057	2.6880	4.6342	5.3314	4.6200	2.6689
O8	2.3857	2.8893	4.2705	5.0519	4.7903	3.6064	1.2124		2.0131	2.5950	4.9491	6.1154	5.7271	3.8809
H9	2.1807	3.4466	4.5860	4.8091	4.0118	2.6249	1.1057	2.0131		3.7736	5.5433	5.8690	4.6837	2.3475
H10	2.1365	1.0798	2.1553	3.3959	3.8695	3.3855	2.6880	2.5950	3.7736		2.4903	4.2894	4.9491	4.2706
H11	3.3866	2.1410	1.0798	2.1468	3.3913	3.8609	4.6342	4.9491	5.5433	2.4903		2.4688	4.2820	4.9426
H12	3.8566	3.3839	2.1467	1.0802	2.1430	3.3808	5.3314	6.1154	5.8690	4.2894	2.4688		2.4689	4.2795
H13	3.3915	3.8696	3.3936	2.1456	1.0797	2.1461	4.6200	5.7271	4.6837	4.9491	4.2820	2.4689		2.4797
H14	2.1435	3.3927	3.8628	3.3860	2.1489	1.0817	2.6689	3.8809	2.3475	4.2706	4.9426	4.2795	2.4797

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	119.788		C1	C2	H10	118.732
C1	C6	C5	120.179		C1	C6	H14	119.456
C1	C7	O8	124.906		C1	C7	H9	114.601
C2	C1	C6	120.009		C2	C1	C7	120.722
C2	C3	C4	120.043		C2	C3	H11	120.105
C3	C2	H10	121.480		C3	C4	C5	120.354
C3	C4	H12	119.817		C4	C3	H11	119.852
C4	C5	C6	119.628		C4	C5	H13	120.111
C5	C4	H12	119.829		C5	C6	H14	120.365
C6	C1	C7	119.269		C6	C5	H13	120.261
O8	C7	H9	120.493