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	hartrees
Energy at 0K	-58.582586
Energy at 298.15K
HF Energy	-57.584108
Nuclear repulsion energy	159.305843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3070	8.93
2	A'	3226	3063	14.00
3	A'	3213	3050	16.33
4	A'	3198	3036	2.55
5	A'	3188	3027	0.91
6	A'	2989	2838	105.77
7	A'	1737	1649	183.39
8	A'	1664	1580	11.95
9	A'	1648	1565	12.14
10	A'	1523	1446	0.98
11	A'	1497	1421	3.33
12	A'	1481	1406	11.21
13	A'	1412	1340	7.83
14	A'	1331	1264	12.36
15	A'	1245	1182	58.22
16	A'	1194	1133	4.79
17	A'	1180	1121	0.48
18	A'	1103	1047	6.08
19	A'	1045	992	2.48
20	A'	1005	954	0.34
21	A'	834	791	30.12
22	A'	643	610	20.00
23	A'	607	576	0.83
24	A'	431	410	0.26
25	A'	211	200	7.83
26	A"	1011	960	7.53
27	A"	973	924	0.00
28	A"	946	898	0.17
29	A"	928	881	2.89
30	A"	877	832	0.00
31	A"	768	729	119.21
32	A"	665	631	5.72
33	A"	453	430	9.64
34	A"	412	391	0.08
35	A"	240	228	10.54
36	A"	122	116	5.20

Atom	x (Å)	y (Å)
C1	0.000	0.580
C2	-1.067	-0.366
C3	-0.766	-1.750
C4	0.590	-2.189
C5	1.650	-1.242
C6	1.356	0.147
C7	-0.291	2.051
O8	-1.431	2.543
H9	0.609	2.714
H10	-2.099	-0.003
H11	-1.577	-2.487
H12	0.817	-3.261
H13	2.691	-1.584
H14	2.166	0.886

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4258	2.4526	2.8310	2.4581	1.4238	1.4998	2.4293	2.2191	2.1786	3.4483	3.9271	3.4531	2.1878
C2	1.4258		1.4165	2.4634	2.8547	2.4769	2.5387	2.9319	3.5062	1.0945	2.1812	3.4541	3.9503	3.4672
C3	2.4526	1.4165		1.4250	2.4688	2.8465	3.8309	4.3445	4.6708	2.1980	1.0958	2.1882	3.4607	3.9430
C4	2.8310	2.4634	1.4250		1.4215	2.4585	4.3307	5.1456	4.9027	3.4658	2.1875	1.0961	2.1863	3.4557
C5	2.4581	2.8547	2.4688	1.4215		1.4197	3.8226	4.8804	4.0903	3.9488	3.4590	2.1846	1.0956	2.1899
C6	1.4238	2.4769	2.8465	2.4585	1.4197		2.5178	3.6755	2.6732	3.4589	3.9423	3.4508	2.1858	1.0966
C7	1.4998	2.5387	3.8309	4.3307	3.8226	2.5178		1.2414	1.1176	2.7366	4.7166	5.4268	4.7017	2.7193
O8	2.4293	2.9319	4.3445	5.1456	4.8804	3.6755	1.2414		2.0469	2.6324	5.0320	6.2245	5.8328	3.9602
H9	2.2191	3.5062	4.6708	4.9027	4.0903	2.6732	1.1176	2.0469		3.8360	5.6412	5.9786	4.7753	2.4008
H10	2.1786	1.0945	2.1980	3.4658	3.9488	3.4589	2.7366	2.6324	3.8360		2.5381	4.3728	5.0445	4.3572
H11	3.4483	2.1812	1.0958	2.1875	3.4590	3.9423	4.7166	5.0320	5.6412	2.5381		2.5162	4.3625	5.0388
H12	3.9271	3.4541	2.1882	1.0961	2.1846	3.4508	5.4268	6.2245	5.9786	4.3728	2.5162		2.5151	4.3616
H13	3.4531	3.9503	3.4607	2.1863	1.0956	2.1858	4.7017	5.8328	4.7753	5.0445	4.3625	2.5151		2.5254
H14	2.1878	3.4672	3.9430	3.4557	2.1899	1.0966	2.7193	3.9602	2.4008	4.3572	5.0388	4.3616	2.5254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.291	C1	C2	H10	119.055
C1	C6	C5	119.643	C1	C6	H14	119.909
C1	C7	O8	124.534	C1	C7	H9	115.170
C2	C1	C6	120.737	C2	C1	C7	120.379
C2	C3	C4	120.207	C2	C3	H11	119.958
C3	C2	H10	121.654	C3	C4	C5	120.289
C3	C4	H12	119.879	C4	C3	H11	119.835
C4	C5	C6	119.833	C4	C5	H13	120.030
C5	C4	H12	119.833	C5	C6	H14	120.448
C6	C1	C7	118.884	C6	C5	H13	120.137
O8	C7	H9	120.296

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP2/CEP-31G*

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/CEP-31G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)