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	hartrees
Energy at 0K	-345.463422
Energy at 298.15K
HF Energy	-345.463422
Nuclear repulsion energy	318.893518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3123	3106	9.70	197.47	0.12	0.21
2	A'	3116	3099	18.60	122.76	0.13	0.24
3	A'	3105	3088	17.81	86.52	0.75	0.86
4	A'	3094	3077	1.15	88.06	0.68	0.81
5	A'	3083	3066	5.36	42.93	0.44	0.61
6	A'	2767	2751	142.76	119.45	0.31	0.47
7	A'	1713	1704	201.02	73.92	0.33	0.49
8	A'	1574	1565	25.99	74.77	0.52	0.69
9	A'	1559	1550	12.03	11.46	0.51	0.68
10	A'	1472	1464	0.79	0.77	0.32	0.49
11	A'	1440	1432	11.13	1.63	0.19	0.32
12	A'	1389	1381	6.89	3.84	0.64	0.78
13	A'	1325	1318	3.99	0.75	0.75	0.86
14	A'	1294	1287	15.42	1.23	0.52	0.69
15	A'	1188	1182	42.76	16.33	0.32	0.48
16	A'	1158	1152	4.84	5.78	0.53	0.69
17	A'	1153	1147	32.02	13.28	0.29	0.45
18	A'	1069	1063	3.90	0.82	0.26	0.41
19	A'	1012	1006	1.36	9.01	0.09	0.17
20	A'	985	979	0.64	26.35	0.09	0.16
21	A'	814	809	28.19	12.26	0.12	0.22
22	A'	643	639	18.58	2.86	0.37	0.54
23	A'	610	606	0.38	5.10	0.75	0.86
24	A'	429	426	0.24	6.92	0.32	0.49
25	A'	213	212	6.63	0.45	0.51	0.68
26	A"	1007	1001	0.22	5.34	0.75	0.86
27	A"	963	958	0.10	0.18	0.75	0.86
28	A"	933	928	0.22	0.07	0.75	0.86
29	A"	906	901	0.92	0.96	0.75	0.86
30	A"	846	841	0.03	5.09	0.75	0.86
31	A"	748	744	32.18	1.67	0.75	0.86
32	A"	687	683	14.82	0.15	0.75	0.86
33	A"	457	454	2.81	0.49	0.75	0.86
34	A"	404	402	0.10	0.01	0.75	0.86
35	A"	236	234	4.46	0.86	0.75	0.86
36	A"	122	121	3.12	2.46	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.578
C2	-1.046	-0.369
C3	-0.750	-1.734
C4	0.590	-2.164
C5	1.635	-1.227
C6	1.340	0.142
C7	-0.303	2.034
O8	-1.426	2.517
H9	0.609	2.689
H10	-2.075	-0.006
H11	-1.558	-2.469
H12	0.818	-3.232
H13	2.673	-1.564
H14	2.144	0.883

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4113	2.4314	2.8052	2.4357	1.4088	1.4872	2.4066	2.1974	2.1555	3.4226	3.8971	3.4259	2.1652
C2	1.4113		1.3972	2.4288	2.8153	2.4399	2.5158	2.9110	3.4778	1.0911	2.1617	3.4163	3.9068	3.4267
C3	2.4314	1.3972		1.4073	2.4388	2.8088	3.7953	4.3049	4.6282	2.1780	1.0917	2.1682	3.4278	3.9021
C4	2.8052	2.4288	1.4073		1.4040	2.4252	4.2923	5.0968	4.8537	3.4293	2.1691	1.0920	2.1681	3.4206
C5	2.4357	2.8153	2.4388	1.4040		1.4007	3.7935	4.8361	4.0485	3.9060	3.4261	2.1655	1.0915	2.1705
C6	1.4088	2.4399	2.8088	2.4252	1.4007		2.5054	3.6452	2.6498	3.4177	3.9005	3.4145	2.1658	1.0934
C7	1.4872	2.5158	3.7953	4.2923	3.7935	2.5054		1.2226	1.1229	2.7024	4.6753	5.3843	4.6696	2.7035
O8	2.4066	2.9110	4.3049	5.0968	4.8361	3.6452	1.2226		2.0426	2.6048	4.9881	6.1714	5.7845	3.9256
H9	2.1974	3.4778	4.6282	4.8537	4.0485	2.6498	1.1229	2.0426		3.8038	5.5954	5.9252	4.7280	2.3699
H10	2.1555	1.0911	2.1780	3.4293	3.9060	3.4177	2.7024	2.6048	3.8038		2.5174	4.3332	4.9975	4.3111
H11	3.4226	2.1617	1.0917	2.1691	3.4261	3.9005	4.6753	4.9881	5.5954	2.5174		2.4948	4.3267	4.9938
H12	3.8971	3.4163	2.1682	1.0920	2.1655	3.4145	5.3843	6.1714	5.9252	4.3332	2.4948		2.4951	4.3236
H13	3.4259	3.9068	3.4278	2.1681	1.0915	2.1658	4.6696	5.7845	4.7280	4.9975	4.3267	2.4951		2.5041
H14	2.1652	3.4267	3.9021	3.4206	2.1705	1.0934	2.7035	3.9256	2.3699	4.3111	4.9938	4.3236	2.5041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.933	C1	C2	H10	118.384
C1	C6	C5	120.216	C1	C6	H14	119.306
C1	C7	O8	124.990	C1	C7	H9	113.954
C2	C1	C6	119.808	C2	C1	C7	120.424
C2	C3	C4	120.006	C2	C3	H11	120.076
C3	C2	H10	121.683	C3	C4	C5	120.343
C3	C4	H12	119.817	C4	C3	H11	119.918
C4	C5	C6	119.694	C4	C5	H13	120.121
C5	C4	H12	119.840	C5	C6	H14	120.478
C6	C1	C7	119.768	C6	C5	H13	120.185
O8	C7	H9	121.055

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: BLYP/6-31G(2df,p)

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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Number	Element	Mulliken
1	C	0.273
2	C	-0.169
3	C	-0.068
4	C	-0.087
5	C	-0.068
6	C	-0.182
7	C	0.051
8	O	-0.233
9	H	0.049
10	H	0.102
11	H	0.084
12	H	0.084
13	H	0.083
14	H	0.082

	x	y	z	Total
	2.049	-2.434	0.000	3.182
CHELPG
AIM
ESP

	x	y	z
x	13.115	-1.173	0.000
y	-1.173	16.052	0.000
z	0.000	0.000	4.767

<r²>	264.679
(<r²>)^1/2	16.269

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)