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	hartrees
Energy at 0K	-344.643947
Energy at 298.15K
HF Energy	-343.497316
Nuclear repulsion energy	320.169558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3066	6.87
2	A'	3206	3057	17.41
3	A'	3195	3047	18.15
4	A'	3183	3035	1.93
5	A'	3173	3025	5.49
6	A'	2947	2810	112.37
7	A'	1819	1734	187.45
8	A'	1680	1602	12.39
9	A'	1661	1584	7.61
10	A'	1545	1473	0.31
11	A'	1503	1433	11.22
12	A'	1439	1372	13.47
13	A'	1354	1291	10.37
14	A'	1312	1251	10.30
15	A'	1239	1181	47.69
16	A'	1206	1150	11.58
17	A'	1184	1128	1.24
18	A'	1111	1059	3.62
19	A'	1053	1004	1.29
20	A'	1016	969	0.21
21	A'	841	802	32.87
22	A'	662	632	22.01
23	A'	629	600	0.64
24	A'	443	422	0.18
25	A'	224	213	7.58
26	A"	1022	974	0.31
27	A"	918	875	0.27
28	A"	901	859	0.38
29	A"	880	840	0.63
30	A"	842	803	0.09
31	A"	732	698	92.33
32	A"	534	509	1.29
33	A"	445	425	7.47
34	A"	403	384	0.05
35	A"	230	219	8.92
36	A"	115	109	4.52

Atom	x (Å)	y (Å)
C1	0.000	0.575
C2	-1.039	-0.369
C3	-0.737	-1.731
C4	0.600	-2.154
C5	1.636	-1.215
C6	1.334	0.151
C7	-0.315	2.033
O8	-1.435	2.489
H9	0.568	2.707
H10	-2.068	-0.018
H11	-1.540	-2.466
H12	0.833	-3.217
H13	2.673	-1.544
H14	2.138	0.889

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4036	2.4202	2.7937	2.4246	1.3999	1.4917	2.3925	2.2070	2.1513	3.4078	3.8822	3.4112	2.1605
C2	1.4036		1.3945	2.4232	2.8057	2.4298	2.5086	2.8852	3.4710	1.0876	2.1554	3.4079	3.8938	3.4164
C3	2.4202	1.3945		1.4029	2.4289	2.7989	3.7869	4.2767	4.6258	2.1693	1.0882	2.1619	3.4155	3.8890
C4	2.7937	2.4232	1.4029		1.3983	2.4194	4.2854	5.0692	4.8611	3.4182	2.1626	1.0885	2.1606	3.4087
C5	2.4246	2.8057	2.4289	1.3983		1.3991	3.7885	4.8114	4.0646	3.8931	3.4135	2.1579	1.0881	2.1621
C6	1.3999	2.4298	2.7989	2.4194	1.3991		2.5019	3.6241	2.6680	3.4068	3.8871	3.4060	2.1607	1.0901
C7	1.4917	2.5086	3.7869	4.2854	3.7885	2.5019		1.2096	1.1115	2.6976	4.6620	5.3739	4.6611	2.7064
O8	2.3925	2.8852	4.2767	5.0692	4.8114	3.6241	1.2096		2.0157	2.5849	4.9554	6.1401	5.7573	3.9149
H9	2.2070	3.4710	4.6258	4.8611	4.0646	2.6680	1.1115	2.0157		3.7916	5.5858	5.9303	4.7441	2.4020
H10	2.1513	1.0876	2.1693	3.4182	3.8931	3.4068	2.6976	2.5849	3.7916		2.5044	4.3187	4.9812	4.3022
H11	3.4078	2.1554	1.0882	2.1626	3.4135	3.8871	4.6620	4.9554	5.5858	2.5044		2.4884	4.3125	4.9772
H12	3.8822	3.4079	2.1619	1.0885	2.1579	3.4060	5.3739	6.1401	5.9303	4.3187	2.4884		2.4873	4.3082
H13	3.4112	3.8938	3.4155	2.1606	1.0881	2.1607	4.6611	5.7573	4.7441	4.9812	4.3125	2.4873		2.4913
H14	2.1605	3.4164	3.8890	3.4087	2.1621	1.0901	2.7064	3.9149	2.4020	4.3022	4.9772	4.3082	2.4913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.754	C1	C2	H10	118.887
C1	C6	C5	120.054	C1	C6	H14	119.865
C1	C7	O8	124.342	C1	C7	H9	115.165
C2	C1	C6	120.155	C2	C1	C7	120.059
C2	C3	C4	120.056	C2	C3	H11	119.985
C3	C2	H10	121.359	C3	C4	C5	120.249
C3	C4	H12	119.872	C4	C3	H11	119.959
C4	C5	C6	119.731	C4	C5	H13	120.162
C5	C4	H12	119.878	C5	C6	H14	120.081
C6	C1	C7	119.786	C6	C5	H13	120.107
O8	C7	H9	120.493

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: CCSD/6-311G*

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: CCSD/6-311G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)