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	hartrees
Energy at 0K	-345.048608
Energy at 298.15K
HF Energy	-343.551787
Nuclear repulsion energy	322.520022

Atom	x (Å)	y (Å)
C1	0.000	0.567
C2	-1.040	-0.358
C3	-0.752	-1.711
C4	0.571	-2.144
C5	1.609	-1.221
C6	1.322	0.136
C7	-0.280	2.010
O8	-1.391	2.499
H9	0.618	2.653
H10	-2.057	0.006
H11	-1.552	-2.436
H12	0.792	-3.200
H13	2.634	-1.561
H14	2.119	0.867

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3917	2.3990	2.7699	2.4053	1.3901	1.4701	2.3812	2.1756	2.1320	3.3799	3.8495	3.3855	2.1400
C2	1.3917		1.3839	2.4055	2.7865	2.4131	2.4867	2.8785	3.4369	1.0796	2.1400	3.3818	3.8658	3.3882
C3	2.3990	1.3839		1.3923	2.4117	2.7773	3.7510	4.2588	4.5740	2.1564	1.0793	2.1450	3.3891	3.8586
C4	2.7699	2.4055	1.3923		1.3887	2.3999	4.2399	5.0406	4.7966	3.3951	2.1436	1.0796	2.1431	3.3848
C5	2.4053	2.7865	2.4117	1.3887		1.3871	3.7428	4.7794	3.9986	3.8658	3.3868	2.1417	1.0793	2.1489
C6	1.3901	2.4131	2.7773	2.3999	1.3871		2.4653	3.5979	2.6134	3.3811	3.8566	3.3783	2.1447	1.0814
C7	1.4701	2.4867	3.7510	4.2399	3.7428	2.4653		1.2141	1.1042	2.6783	4.6240	5.3195	4.6086	2.6575
O8	2.3812	2.8785	4.2588	5.0406	4.7794	3.5979	1.2141		2.0147	2.5809	4.9375	6.1034	5.7168	3.8712
H9	2.1756	3.4369	4.5740	4.7966	3.9986	2.6134	1.1042	2.0147		3.7629	5.5318	5.8558	4.6709	2.3333
H10	2.1320	1.0796	2.1564	3.3951	3.8658	3.3811	2.6783	2.5809	3.7629		2.4929	4.2887	4.9451	4.2636
H11	3.3799	2.1400	1.0793	2.1436	3.3868	3.8566	4.6240	4.9375	5.5318	2.4929		2.4655	4.2763	4.9379
H12	3.8495	3.3818	2.1450	1.0796	2.1417	3.3783	5.3195	6.1034	5.8558	4.2887	2.4655		2.4661	4.2782
H13	3.3855	3.8658	3.3891	2.1431	1.0793	2.1447	4.6086	5.7168	4.6709	4.9451	4.2763	2.4661		2.4813
H14	2.1400	3.3882	3.8586	3.3848	2.1489	1.0814	2.6575	3.8712	2.3333	4.2636	4.9379	4.2782	2.4813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.611	C1	C2	H10	118.698
C1	C6	C5	120.011	C1	C6	H14	119.444
C1	C7	O8	124.755	C1	C7	H9	114.621
C2	C1	C6	120.323	C2	C1	C7	120.642
C2	C3	C4	120.105	C2	C3	H11	120.139
C3	C2	H10	121.690	C3	C4	C5	120.275
C3	C4	H12	119.866	C4	C3	H11	119.756
C4	C5	C6	119.675	C4	C5	H13	120.019
C5	C4	H12	119.859	C5	C6	H14	120.545
C6	C1	C7	119.035	C6	C5	H13	120.307
O8	C7	H9	120.624

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP2=FULL/daug-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: MP2=FULL/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)