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	hartrees
Energy at 0K	-344.872948
Energy at 298.15K	-344.879241
HF Energy	-343.547364
Nuclear repulsion energy	321.395481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3076	8.35
2	A'	3233	3070	6.41
3	A'	3224	3061	5.84
4	A'	3212	3050	0.79
5	A'	3201	3039	2.79
6	A'	2951	2802	106.76
7	A'	1750	1662	159.66
8	A'	1649	1566	13.41
9	A'	1634	1551	8.60
10	A'	1522	1445	0.69
11	A'	1484	1409	11.18
12	A'	1476	1401	2.51
13	A'	1419	1347	7.61
14	A'	1334	1266	13.69
15	A'	1241	1179	55.40
16	A'	1188	1128	7.60
17	A'	1181	1122	1.07
18	A'	1099	1044	4.37
19	A'	1045	992	2.38
20	A'	1013	962	0.66
21	A'	841	798	33.37
22	A'	656	623	18.16
23	A'	617	586	0.57
24	A'	438	416	0.38
25	A'	215	204	7.37
26	A"	1024	972	1.17
27	A"	986	936	0.05
28	A"	974	925	0.01
29	A"	925	879	1.25
30	A"	864	820	0.02
31	A"	753	715	66.30
32	A"	689	655	9.63
33	A"	459	436	6.96
34	A"	410	390	0.06
35	A"	233	221	7.23
36	A"	113	107	4.16

Atom	x (Å)	y (Å)
C1	0.000	0.572
C2	-1.038	-0.362
C3	-0.744	-1.720
C4	0.584	-2.149
C5	1.621	-1.219
C6	1.329	0.141
C7	-0.293	2.018
O8	-1.415	2.496
H9	0.594	2.675
H10	-2.059	-0.006
H11	-1.547	-2.444
H12	0.810	-3.207
H13	2.649	-1.552
H14	2.128	0.872

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3969	2.4099	2.7839	2.4155	1.3967	1.4750	2.3881	2.1848	2.1384	3.3894	3.8649	3.3956	2.1486
C2	1.3969		1.3889	2.4137	2.7934	2.4197	2.4939	2.8830	3.4480	1.0807	2.1426	3.3923	3.8741	3.3979
C3	2.4099	1.3889		1.3961	2.4176	2.7857	3.7647	4.2688	4.5939	2.1594	1.0806	2.1513	3.3970	3.8686
C4	2.7839	2.4137	1.3961		1.3934	2.4088	4.2588	5.0575	4.8245	3.4025	2.1508	1.0810	2.1492	3.3932
C5	2.4155	2.7934	2.4176	1.3934		1.3910	3.7602	4.7974	4.0266	3.8739	3.3960	2.1468	1.0807	2.1514
C6	1.3967	2.4197	2.7857	2.4088	1.3910		2.4804	3.6156	2.6379	3.3903	3.8663	3.3878	2.1475	1.0829
C7	1.4750	2.4939	3.7647	4.2588	3.7602	2.4804		1.2194	1.1043	2.6857	4.6341	5.3398	4.6264	2.6784
O8	2.3881	2.8830	4.2688	5.0575	4.7974	3.6156	1.2194		2.0173	2.5837	4.9413	6.1215	5.7362	3.8971
H9	2.1848	3.4480	4.5939	4.8245	4.0266	2.6379	1.1043	2.0173		3.7717	5.5481	5.8855	4.7002	2.3667
H10	2.1384	1.0807	2.1594	3.4025	3.8739	3.3903	2.6857	2.5837	3.7717		2.4905	4.2980	4.9546	4.2774
H11	3.3894	2.1426	1.0806	2.1508	3.3960	3.8663	4.6341	4.9413	5.5481	2.4905		2.4775	4.2888	4.9492
H12	3.8649	3.3923	2.1513	1.0810	2.1468	3.3878	5.3398	6.1215	5.8855	4.2980	2.4775		2.4728	4.2862
H13	3.3956	3.8741	3.3970	2.1492	1.0807	2.1475	4.6264	5.7362	4.7002	4.9546	4.2888	2.4728		2.4801
H14	2.1486	3.3979	3.8686	3.3932	2.1514	1.0829	2.6784	3.8971	2.3667	4.2774	4.9492	4.2862	2.4801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.783	C1	C2	H10	118.776
C1	C6	C5	120.105	C1	C6	H14	119.575
C1	C7	O8	124.559	C1	C7	H9	115.037
C2	C1	C6	120.026	C2	C1	C7	120.523
C2	C3	C4	120.146	C2	C3	H11	119.843
C3	C2	H10	121.442	C3	C4	C5	120.146
C3	C4	H12	120.023	C4	C3	H11	120.011
C4	C5	C6	119.793	C4	C5	H13	120.081
C5	C4	H12	119.831	C5	C6	H14	120.320
C6	C1	C7	119.451	C6	C5	H13	120.125
O8	C7	H9	120.404

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP2/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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All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: MP2/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)