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	hartrees
Energy at 0K	-345.207019
Energy at 298.15K
HF Energy	-343.570857
Nuclear repulsion energy	322.769574

Atom	x (Å)	y (Å)
C1	0.000	0.567
C2	-1.037	-0.360
C3	-0.745	-1.711
C4	0.578	-2.140
C5	1.612	-1.216
C6	1.322	0.140
C7	-0.288	2.010
O8	-1.401	2.489
H9	0.604	2.659
H10	-2.054	0.000
H11	-1.544	-2.436
H12	0.800	-3.195
H13	2.636	-1.551
H14	2.117	0.871

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3913	2.3975	2.7682	2.4036	1.3898	1.4714	2.3783	2.1767	2.1307	3.3767	3.8465	3.3821	2.1389
C2	1.3913		1.3827	2.4035	2.7840	2.4119	2.4859	2.8721	3.4357	1.0784	2.1368	3.3786	3.8619	3.3861
C3	2.3975	1.3827		1.3907	2.4089	2.7752	3.7498	4.2514	4.5735	2.1544	1.0781	2.1425	3.3854	3.8552
C4	2.7682	2.4035	1.3907		1.3872	2.3982	4.2396	5.0342	4.7987	3.3918	2.1420	1.0783	2.1412	3.3816
C5	2.4036	2.7840	2.4089	1.3872		1.3858	3.7438	4.7752	4.0032	3.8621	3.3835	2.1393	1.0779	2.1467
C6	1.3898	2.4119	2.7752	2.3982	1.3858		2.4682	3.5968	2.6195	3.3790	3.8532	3.3752	2.1414	1.0801
C7	1.4714	2.4859	3.7498	4.2396	3.7438	2.4682		1.2118	1.1023	2.6757	4.6201	5.3179	4.6082	2.6615
O8	2.3783	2.8721	4.2514	5.0342	4.7752	3.5968	1.2118		2.0119	2.5731	4.9269	6.0955	5.7118	3.8727
H9	2.1767	3.4357	4.5735	4.7987	4.0032	2.6195	1.1023	2.0119		3.7590	5.5285	5.8569	4.6749	2.3425
H10	2.1307	1.0784	2.1544	3.3918	3.8621	3.3790	2.6757	2.5731	3.7590		2.4886	4.2843	4.9400	4.2610
H11	3.3767	2.1368	1.0781	2.1420	3.3835	3.8532	4.6201	4.9269	5.5285	2.4886		2.4642	4.2727	4.9333
H12	3.8465	3.3786	2.1425	1.0783	2.1393	3.3752	5.3179	6.0955	5.8569	4.2843	2.4642		2.4641	4.2736
H13	3.3821	3.8619	3.3854	2.1412	1.0779	2.1414	4.6082	5.7118	4.6749	4.9400	4.2727	2.4641		2.4770
H14	2.1389	3.3861	3.8552	3.3816	2.1467	1.0801	2.6615	3.8727	2.3425	4.2610	4.9333	4.2736	2.4770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.605	C1	C2	H10	118.704
C1	C6	C5	119.989	C1	C6	H14	119.473
C1	C7	O8	124.551	C1	C7	H9	114.742
C2	C1	C6	120.283	C2	C1	C7	120.513
C2	C3	C4	120.138	C2	C3	H11	120.022
C3	C2	H10	121.691	C3	C4	C5	120.263
C3	C4	H12	119.878	C4	C3	H11	119.839
C4	C5	C6	119.722	C4	C5	H13	120.067
C5	C4	H12	119.859	C5	C6	H14	120.538
C6	C1	C7	119.204	C6	C5	H13	120.211
O8	C7	H9	120.708

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP2=FULL/cc-pVQZ

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: MP2=FULL/cc-pVQZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)