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	hartrees
Energy at 0K	-344.586812
Energy at 298.15K
HF Energy	-343.550148
Nuclear repulsion energy	324.428994

Atom	x (Å)	y (Å)
C1	0.000	0.564
C2	-1.031	-0.361
C3	-0.742	-1.706
C4	0.576	-2.131
C5	1.605	-1.212
C6	1.314	0.137
C7	-0.293	2.010
O8	-1.388	2.479
H9	0.590	2.656
H10	-2.043	-0.009
H11	-1.536	-2.426
H12	0.797	-3.179
H13	2.623	-1.544
H14	2.107	0.860

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3856	2.3883	2.7555	2.3936	1.3812	1.4752	2.3651	2.1734	2.1216	3.3614	3.8275	3.3653	2.1277
C2	1.3856		1.3752	2.3900	2.7696	2.3973	2.4834	2.8629	3.4253	1.0711	2.1253	3.3593	3.8410	3.3676
C3	2.3883	1.3752		1.3847	2.3982	2.7613	3.7428	4.2346	4.5608	2.1379	1.0715	2.1311	3.3693	3.8345
C4	2.7555	2.3900	1.3847		1.3791	2.3850	4.2306	5.0105	4.7864	3.3700	2.1322	1.0720	2.1298	3.3600
C5	2.3936	2.7696	2.3982	1.3791		1.3805	3.7393	4.7518	3.9987	3.8405	3.3668	2.1264	1.0714	2.1324
C6	1.3812	2.3973	2.7613	2.3850	1.3805		2.4674	3.5752	2.6203	3.3596	3.8328	3.3567	2.1312	1.0733
C7	1.4752	2.4834	3.7428	4.2306	3.7393	2.4674		1.1910	1.0945	2.6715	4.6065	5.3026	4.5973	2.6613
O8	2.3651	2.8629	4.2346	5.0105	4.7518	3.5752	1.1910		1.9860	2.5730	4.9073	6.0658	5.6810	3.8515
H9	2.1734	3.4253	4.5608	4.7864	3.9987	2.6203	1.0945	1.9860		3.7463	5.5086	5.8389	4.6659	2.3503
H10	2.1216	1.0711	2.1379	3.3700	3.8405	3.3596	2.6715	2.5730	3.7463		2.4693	4.2564	4.9119	4.2398
H11	3.3614	2.1253	1.0715	2.1322	3.3668	3.8328	4.6065	4.9073	5.5086	2.4693		2.4520	4.2516	4.9061
H12	3.8275	3.3593	2.1311	1.0720	2.1264	3.3567	5.3026	6.0658	5.8389	4.2564	2.4520		2.4511	4.2467
H13	3.3653	3.8410	3.3693	2.1298	1.0714	2.1312	4.5973	5.6810	4.6659	4.9119	4.2516	2.4511		2.4591
H14	2.1277	3.3676	3.8345	3.3600	2.1324	1.0733	2.6613	3.8515	2.3503	4.2398	4.9061	4.2467	2.4591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.781	C1	C2	H10	118.890
C1	C6	C5	120.159	C1	C6	H14	119.662
C1	C7	O8	124.676	C1	C7	H9	114.706
C2	C1	C6	120.096	C2	C1	C7	120.442
C2	C3	C4	119.984	C2	C3	H11	120.085
C3	C2	H10	121.329	C3	C4	C5	120.386
C3	C4	H12	119.790	C4	C3	H11	119.931
C4	C5	C6	119.594	C4	C5	H13	120.196
C5	C4	H12	119.824	C5	C6	H14	120.179
C6	C1	C7	119.462	C6	C5	H13	120.209
O8	C7	H9	120.618

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: CID/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: CID/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)