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	hartrees
Energy at 0K	-344.375002
Energy at 298.15K
HF Energy	-343.476143
Nuclear repulsion energy	321.557186

Atom	x (Å)	y (Å)
C1	0.000	0.569
C2	-1.043	-0.362
C3	-0.752	-1.719
C4	0.578	-2.150
C5	1.618	-1.224
C6	1.326	0.138
C7	-0.292	2.025
O8	-1.395	2.501
H9	0.600	2.677
H10	-2.065	-0.006
H11	-1.555	-2.446
H12	0.800	-3.210
H13	2.647	-1.561
H14	2.128	0.868

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3982	2.4093	2.7797	2.4151	1.3942	1.4847	2.3826	2.1917	2.1437	3.3932	3.8632	3.3976	2.1491
C2	1.3982		1.3885	2.4130	2.7967	2.4212	2.5025	2.8843	3.4549	1.0824	2.1466	3.3926	3.8796	3.4014
C3	2.4093	1.3885		1.3976	2.4209	2.7876	3.7730	4.2691	4.6001	2.1590	1.0830	2.1521	3.4024	3.8721
C4	2.7797	2.4130	1.3976		1.3922	2.4073	4.2644	5.0516	4.8269	3.4030	2.1531	1.0835	2.1510	3.3930
C5	2.4151	2.7967	2.4209	1.3922		1.3933	3.7686	4.7907	4.0317	3.8790	3.3998	2.1476	1.0829	2.1537
C6	1.3942	2.4212	2.7876	2.4073	1.3933		2.4852	3.6035	2.6404	3.3941	3.8706	3.3895	2.1524	1.0846
C7	1.4847	2.5025	3.7730	4.2644	3.7686	2.4852		1.2017	1.1049	2.6963	4.6468	5.3479	4.6362	2.6822
O8	2.3826	2.8843	4.2691	5.0516	4.7907	3.6035	1.2017		2.0034	2.5945	4.9499	6.1183	5.7302	3.8832
H9	2.1917	3.4549	4.6001	4.8269	4.0317	2.6404	1.1049	2.0034		3.7819	5.5586	5.8906	4.7064	2.3678
H10	2.1437	1.0824	2.1590	3.4030	3.8790	3.3941	2.6963	2.5945	3.7819		2.4936	4.2986	4.9618	4.2835
H11	3.3932	2.1466	1.0830	2.1531	3.3998	3.8706	4.6468	4.9499	5.5586	2.4936		2.4758	4.2938	4.9551
H12	3.8632	3.3926	2.1521	1.0835	2.1476	3.3895	5.3479	6.1183	5.8906	4.2986	2.4758		2.4754	4.2890
H13	3.3976	3.8796	3.4024	2.1510	1.0829	2.1524	4.6362	5.7302	4.7064	4.9618	4.2938	2.4754		2.4841
H14	2.1491	3.4014	3.8721	3.3930	2.1537	1.0846	2.6822	3.8832	2.3678	4.2835	4.9551	4.2890	2.4841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.670	C1	C2	H10	119.027
C1	C6	C5	120.085	C1	C6	H14	119.702
C1	C7	O8	124.640	C1	C7	H9	114.839
C2	C1	C6	120.234	C2	C1	C7	120.435
C2	C3	C4	120.014	C2	C3	H11	120.073
C3	C2	H10	121.303	C3	C4	C5	120.406
C3	C4	H12	119.781	C4	C3	H11	119.913
C4	C5	C6	119.591	C4	C5	H13	120.192
C5	C4	H12	119.813	C5	C6	H14	120.213
C6	C1	C7	119.330	C6	C5	H13	120.217
O8	C7	H9	120.521

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: CID/daug-cc-pVDZ

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/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)