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	hartrees
Energy at 0K	-345.573307
Energy at 298.15K
HF Energy	-345.573307
Nuclear repulsion energy	322.556352

Atom	x (Å)	y (Å)
C1	0.000	0.567
C2	-1.038	-0.362
C3	-0.751	-1.713
C4	0.571	-2.143
C5	1.608	-1.223
C6	1.320	0.133
C7	-0.286	2.018
O8	-1.388	2.502
H9	0.614	2.665
H10	-2.059	-0.003
H11	-1.554	-2.438
H12	0.792	-3.202
H13	2.635	-1.561
H14	2.122	0.861

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3927	2.4003	2.7694	2.4058	1.3898	1.4791	2.3812	2.1866	2.1360	3.3822	3.8510	3.3866	2.1427
C2	1.3927		1.3817	2.4009	2.7828	2.4097	2.4957	2.8847	3.4485	1.0814	2.1389	3.3791	3.8639	3.3888
C3	2.4003	1.3817		1.3905	2.4094	2.7744	3.7599	4.2627	4.5863	2.1525	1.0812	2.1443	3.3892	3.8578
C4	2.7694	2.4009	1.3905		1.3863	2.3959	4.2484	5.0411	4.8086	3.3905	2.1453	1.0816	2.1440	3.3810
C5	2.4058	2.7828	2.4094	1.3863		1.3857	3.7535	4.7797	4.0131	3.8641	3.3870	2.1408	1.0810	2.1464
C6	1.3898	2.4097	2.7744	2.3959	1.3857		2.4766	3.5979	2.6292	3.3816	3.8556	3.3763	2.1439	1.0835
C7	1.4791	2.4957	3.7599	4.2484	3.7535	2.4766		1.2033	1.1086	2.6884	4.6323	5.3301	4.6193	2.6716
O8	2.3812	2.8847	4.2627	5.0411	4.7797	3.5979	1.2033		2.0083	2.5934	4.9421	6.1061	5.7171	3.8744
H9	2.1866	3.4485	4.5863	4.8086	4.0131	2.6292	1.1086	2.0083		3.7768	5.5442	5.8700	4.6845	2.3516
H10	2.1360	1.0814	2.1525	3.3905	3.8641	3.3816	2.6884	2.5934	3.7768		2.4861	4.2847	4.9451	4.2693
H11	3.3822	2.1389	1.0812	2.1453	3.3870	3.8556	4.6323	4.9421	5.5442	2.4861		2.4672	4.2792	4.9390
H12	3.8510	3.3791	2.1443	1.0816	2.1408	3.3763	5.3301	6.1061	5.8700	4.2847	2.4672		2.4675	4.2753
H13	3.3866	3.8639	3.3892	2.1440	1.0810	2.1439	4.6193	5.7171	4.6845	4.9451	4.2792	2.4675		2.4757
H14	2.1427	3.3888	3.8578	3.3810	2.1464	1.0835	2.6716	3.8744	2.3516	4.2693	4.9390	4.2753	2.4757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.802	C1	C2	H10	118.846
C1	C6	C5	120.179	C1	C6	H14	119.560
C1	C7	O8	124.854	C1	C7	H9	114.589
C2	C1	C6	120.005	C2	C1	C7	120.658
C2	C3	C4	120.011	C2	C3	H11	120.068
C3	C2	H10	121.352	C3	C4	C5	120.387
C3	C4	H12	119.792	C4	C3	H11	119.921
C4	C5	C6	119.615	C4	C5	H13	120.170
C5	C4	H12	119.821	C5	C6	H14	120.261
C6	C1	C7	119.336	C6	C5	H13	120.215
O8	C7	H9	120.557

Number	Element	Mulliken
1	C	0.698
2	C	-0.094
3	C	-0.661
4	C	-0.379
5	C	-0.591
6	C	-0.616
7	C	-0.191
8	O	-1.290
9	H	0.817
10	H	0.374
11	H	0.514
12	H	0.408
13	H	0.646
14	H	0.364

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: wB97X-D/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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	x	y	z	Total
	2.310	-2.463	0.000	3.377
CHELPG
AIM
ESP

<r²>	259.935
(<r²>)^1/2	16.122

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)