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	hartrees
Energy at 0K	-345.239514
Energy at 298.15K
HF Energy	-345.239514
Nuclear repulsion energy	322.006832

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'	3224	3090	10.09	206.64	0.13	0.24
2	A'	3217	3084	17.20	97.81	0.15	0.27
3	A'	3206	3073	16.30	82.73	0.75	0.86
4	A'	3194	3062	1.74	85.14	0.70	0.82
5	A'	3183	3051	5.51	45.58	0.45	0.62
6	A'	2916	2795	137.37	143.05	0.30	0.46
7	A'	1825	1749	261.76	79.08	0.37	0.54
8	A'	1677	1607	28.64	76.71	0.52	0.68
9	A'	1659	1591	10.81	7.54	0.53	0.69
10	A'	1539	1475	0.53	1.32	0.28	0.44
11	A'	1501	1439	13.75	1.24	0.27	0.42
12	A'	1431	1372	10.24	3.14	0.70	0.83
13	A'	1386	1329	5.76	0.93	0.70	0.82
14	A'	1343	1288	16.10	1.63	0.44	0.61
15	A'	1242	1190	62.12	24.00	0.25	0.39
16	A'	1195	1145	17.90	6.65	0.16	0.28
17	A'	1189	1140	1.58	6.09	0.72	0.83
18	A'	1111	1065	6.33	0.56	0.22	0.36
19	A'	1056	1012	2.53	12.64	0.09	0.17
20	A'	1023	981	0.32	24.14	0.09	0.16
21	A'	848	813	32.42	9.55	0.15	0.26
22	A'	665	638	24.20	3.12	0.35	0.52
23	A'	629	603	0.53	5.71	0.75	0.86
24	A'	444	426	0.18	5.52	0.36	0.53
25	A'	218	209	7.78	0.63	0.54	0.70
26	A"	1039	996	0.58	5.14	0.75	0.86
27	A"	1011	969	0.00	0.13	0.75	0.86
28	A"	988	947	0.10	0.11	0.75	0.86
29	A"	940	901	1.51	0.16	0.75	0.86
30	A"	866	830	0.05	0.93	0.75	0.86
31	A"	764	732	51.42	0.22	0.75	0.86
32	A"	708	679	37.66	0.08	0.75	0.86
33	A"	467	447	7.97	0.24	0.75	0.86
34	A"	418	401	0.05	0.01	0.75	0.86
35	A"	240	230	8.58	1.13	0.75	0.86
36	A"	123	118	3.57	2.15	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.572
C2	-1.034	-0.366
C3	-0.738	-1.719
C4	0.590	-2.141
C5	1.624	-1.211
C6	1.327	0.146
C7	-0.308	2.015
O8	-1.419	2.482
H9	0.583	2.682
H10	-2.059	-0.007
H11	-1.539	-2.451
H12	0.820	-3.202
H13	2.657	-1.544
H14	2.127	0.882

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3963	2.4069	2.7762	2.4114	1.3941	1.4759	2.3796	2.1886	2.1386	3.3928	3.8622	3.3967	2.1500
C2	1.3963		1.3847	2.4059	2.7890	2.4164	2.4897	2.8741	3.4501	1.0854	2.1457	3.3882	3.8745	3.3992
C3	2.4069	1.3847		1.3939	2.4162	2.7827	3.7589	4.2557	4.5945	2.1615	1.0856	2.1511	3.3995	3.8702
C4	2.7762	2.4059	1.3939		1.3904	2.4023	4.2521	5.0407	4.8224	3.4011	2.1522	1.0860	2.1507	3.3914
C5	2.4114	2.7890	2.4162	1.3904		1.3885	3.7603	4.7850	4.0291	3.8740	3.3979	2.1479	1.0855	2.1527
C6	1.3941	2.4164	2.7827	2.4023	1.3885		2.4839	3.6058	2.6429	3.3894	3.8683	3.3863	2.1504	1.0875
C7	1.4759	2.4897	3.7589	4.2521	3.7603	2.4839		1.2052	1.1125	2.6750	4.6334	5.3380	4.6327	2.6863
O8	2.3796	2.8741	4.2557	5.0407	4.7850	3.6058	1.2052		2.0119	2.5703	4.9350	6.1093	5.7294	3.8908
H9	2.1886	3.4501	4.5945	4.8224	4.0291	2.6429	1.1125	2.0119		3.7693	5.5545	5.8886	4.7075	2.3715
H10	2.1386	1.0854	2.1615	3.4011	3.8740	3.3894	2.6750	2.5703	3.7693		2.4986	4.3000	4.9595	4.2796
H11	3.3928	2.1457	1.0856	2.1522	3.3979	3.8683	4.6334	4.9350	5.5545	2.4986		2.4755	4.2930	4.9558
H12	3.8622	3.3882	2.1511	1.0860	2.1479	3.3863	5.3380	6.1093	5.8886	4.3000	2.4755		2.4746	4.2889
H13	3.3967	3.8745	3.3995	2.1507	1.0855	2.1504	4.6327	5.7294	4.7075	4.9595	4.2930	2.4746		2.4837
H14	2.1500	3.3992	3.8702	3.3914	2.1527	1.0875	2.6863	3.8908	2.3715	4.2796	4.9558	4.2889	2.4837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.869	C1	C2	H10	118.494
C1	C6	C5	120.133	C1	C6	H14	119.570
C1	C7	O8	124.834	C1	C7	H9	114.744
C2	C1	C6	119.988	C2	C1	C7	120.160
C2	C3	C4	119.957	C2	C3	H11	120.103
C3	C2	H10	121.637	C3	C4	C5	120.400
C3	C4	H12	119.800	C4	C3	H11	119.940
C4	C5	C6	119.652	C4	C5	H13	120.111
C5	C4	H12	119.800	C5	C6	H14	120.297
C6	C1	C7	119.853	C6	C5	H13	120.237
O8	C7	H9	120.422

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	-0.102
2	C	-0.160
3	C	-0.208
4	C	-0.184
5	C	-0.209
6	C	-0.198
7	C	0.106
8	O	-0.296
9	H	0.166
10	H	0.229
11	H	0.215
12	H	0.214
13	H	0.213
14	H	0.215

	x	y	z	Total
	2.246	-2.399	0.000	3.287
CHELPG
AIM
ESP

	x	y	z
x	12.858	-1.062	0.000
y	-1.062	15.088	0.000
z	0.000	0.000	4.799

<r²>	260.188
(<r²>)^1/2	16.130

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)