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	hartrees
Energy at 0K	-344.760681
Energy at 298.15K
HF Energy	-343.463670
Nuclear repulsion energy	321.293401

Atom	x (Å)	y (Å)
C1	0.000	0.571
C2	-1.035	-0.370
C3	-0.733	-1.725
C4	0.601	-2.144
C5	1.633	-1.208
C6	1.330	0.153
C7	-0.316	2.023
O8	-1.436	2.479
H9	0.570	2.689
H10	-2.059	-0.016
H11	-1.530	-2.460
H12	0.834	-3.202
H13	2.666	-1.535
H14	2.125	0.892

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3984	2.4106	2.7805	2.4148	1.3942	1.4856	2.3881	2.1930	2.1407	3.3949	3.8646	3.3977	2.1494
C2	1.3984		1.3889	2.4129	2.7961	2.4216	2.4979	2.8769	3.4538	1.0834	2.1477	3.3934	3.8796	3.4023
C3	2.4106	1.3889		1.3979	2.4218	2.7897	3.7712	4.2629	4.6024	2.1635	1.0837	2.1530	3.4038	3.8752
C4	2.7805	2.4129	1.3979		1.3931	2.4092	4.2661	5.0518	4.8326	3.4061	2.1543	1.0841	2.1523	3.3964
C5	2.4148	2.7961	2.4218	1.3931		1.3938	3.7729	4.7972	4.0390	3.8793	3.4016	2.1489	1.0835	2.1562
C6	1.3942	2.4216	2.7897	2.4092	1.3938		2.4913	3.6145	2.6475	3.3928	3.8733	3.3917	2.1528	1.0856
C7	1.4856	2.4979	3.7712	4.2661	3.7729	2.4913		1.2096	1.1085	2.6818	4.6437	5.3502	4.6425	2.6908
O8	2.3881	2.8769	4.2629	5.0518	4.7972	3.6145	1.2096		2.0173	2.5713	4.9395	6.1182	5.7397	3.8995
H9	2.1930	3.4538	4.6024	4.8326	4.0390	2.6475	1.1085	2.0173		3.7715	5.5601	5.8972	4.7157	2.3769
H10	2.1407	1.0834	2.1635	3.4061	3.8793	3.3928	2.6818	2.5713	3.7715		2.5003	4.3035	4.9628	4.2812
H11	3.3949	2.1477	1.0837	2.1543	3.4016	3.8733	4.6437	4.9395	5.5601	2.5003		2.4776	4.2962	4.9589
H12	3.8646	3.3934	2.1530	1.0841	2.1489	3.3917	5.3502	6.1182	5.8972	4.3035	2.4776		2.4769	4.2929
H13	3.3977	3.8796	3.4038	2.1523	1.0835	2.1528	4.6425	5.7397	4.7157	4.9628	4.2962	2.4769		2.4865
H14	2.1494	3.4023	3.8752	3.3964	2.1562	1.0856	2.6908	3.8995	2.3769	4.2812	4.9589	4.2929	2.4865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.733	C1	C2	H10	118.652
C1	C6	C5	120.025	C1	C6	H14	119.648
C1	C7	O8	124.451	C1	C7	H9	114.648
C2	C1	C6	120.251	C2	C1	C7	119.997
C2	C3	C4	119.959	C2	C3	H11	120.094
C3	C2	H10	121.615	C3	C4	C5	120.385
C3	C4	H12	119.798	C4	C3	H11	119.947
C4	C5	C6	119.647	C4	C5	H13	120.183
C5	C4	H12	119.817	C5	C6	H14	120.328
C6	C1	C7	119.752	C6	C5	H13	120.170
O8	C7	H9	120.902

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: QCISD/6-31G(2df,p)

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: QCISD/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)