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	hartrees
Energy at 0K	-345.249804
Energy at 298.15K
HF Energy	-345.249804
Nuclear repulsion energy	322.060419

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'	3220	3089	9.26	252.30	0.13	0.23
2	A'	3214	3083	9.83	59.91	0.19	0.33
3	A'	3204	3074	9.84	86.21	0.75	0.86
4	A'	3192	3063	1.09	82.65	0.71	0.83
5	A'	3181	3052	4.06	48.15	0.43	0.60
6	A'	2907	2789	127.02	146.78	0.29	0.45
7	A'	1822	1748	257.68	77.47	0.37	0.54
8	A'	1672	1604	28.17	76.78	0.52	0.68
9	A'	1655	1588	11.07	7.91	0.53	0.69
10	A'	1531	1468	0.66	1.37	0.28	0.44
11	A'	1494	1433	14.32	1.33	0.29	0.45
12	A'	1420	1363	9.27	2.94	0.68	0.81
13	A'	1382	1326	6.22	0.87	0.71	0.83
14	A'	1335	1281	15.88	1.70	0.45	0.62
15	A'	1239	1189	62.25	24.96	0.24	0.39
16	A'	1187	1139	16.09	6.33	0.17	0.28
17	A'	1183	1135	2.33	6.57	0.69	0.82
18	A'	1106	1061	6.70	0.65	0.20	0.33
19	A'	1053	1010	2.68	13.36	0.09	0.17
20	A'	1021	980	0.28	24.02	0.09	0.16
21	A'	847	812	32.77	9.58	0.15	0.25
22	A'	664	637	24.09	3.13	0.35	0.52
23	A'	628	602	0.56	5.68	0.75	0.86
24	A'	444	426	0.18	5.48	0.35	0.52
25	A'	217	209	7.89	0.64	0.54	0.70
26	A"	1044	1002	0.53	4.72	0.75	0.86
27	A"	1021	980	0.00	0.15	0.75	0.86
28	A"	1003	962	0.05	0.14	0.75	0.86
29	A"	948	909	1.40	0.15	0.75	0.86
30	A"	871	836	0.04	0.84	0.75	0.86
31	A"	767	736	48.32	0.23	0.75	0.86
32	A"	710	682	34.73	0.07	0.75	0.86
33	A"	468	449	8.12	0.24	0.75	0.86
34	A"	418	401	0.05	0.01	0.75	0.86
35	A"	241	231	8.35	1.09	0.75	0.86
36	A"	123	118	3.65	2.13	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.572
C2	-1.035	-0.366
C3	-0.739	-1.718
C4	0.590	-2.140
C5	1.624	-1.210
C6	1.327	0.146
C7	-0.307	2.016
O8	-1.419	2.481
H9	0.587	2.678
H10	-2.058	-0.005
H11	-1.539	-2.451
H12	0.819	-3.201
H13	2.656	-1.544
H14	2.126	0.884

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3962	2.4062	2.7753	2.4109	1.3939	1.4763	2.3786	2.1862	2.1371	3.3918	3.8606	3.3957	2.1483
C2	1.3962		1.3846	2.4058	2.7893	2.4166	2.4900	2.8722	3.4484	1.0849	2.1452	3.3874	3.8740	3.3981
C3	2.4062	1.3846		1.3939	2.4162	2.7826	3.7589	4.2537	4.5915	2.1623	1.0850	2.1504	3.3988	3.8695
C4	2.7753	2.4058	1.3939		1.3903	2.4020	4.2516	5.0386	4.8178	3.4014	2.1515	1.0853	2.1500	3.3913
C5	2.4109	2.7893	2.4162	1.3903		1.3884	3.7598	4.7836	4.0240	3.8738	3.3971	2.1471	1.0848	2.1533
C6	1.3939	2.4166	2.7826	2.4020	1.3884		2.4834	3.6047	2.6378	3.3884	3.8676	3.3854	2.1499	1.0869
C7	1.4763	2.4900	3.7589	4.2516	3.7598	2.4834		1.2053	1.1124	2.6736	4.6332	5.3369	4.6318	2.6833
O8	2.3786	2.8722	4.2537	5.0386	4.7836	3.6047	1.2053		2.0156	2.5664	4.9328	6.1066	5.7276	3.8879
H9	2.1862	3.4484	4.5915	4.8178	4.0240	2.6378	1.1124	2.0156		3.7671	5.5516	5.8833	4.7017	2.3636
H10	2.1371	1.0849	2.1623	3.4014	3.8738	3.3884	2.6736	2.5664	3.7671		2.5001	4.3000	4.9586	4.2767
H11	3.3918	2.1452	1.0850	2.1515	3.3971	3.8676	4.6332	4.9328	5.5516	2.5001		2.4744	4.2915	4.9544
H12	3.8606	3.3874	2.1504	1.0853	2.1471	3.3854	5.3369	6.1066	5.8833	4.3000	2.4744		2.4736	4.2885
H13	3.3957	3.8740	3.3988	2.1500	1.0848	2.1499	4.6318	5.7276	4.7017	4.9586	4.2915	2.4736		2.4851
H14	2.1483	3.3981	3.8695	3.3913	2.1533	1.0869	2.6833	3.8879	2.3636	4.2767	4.9544	4.2885	2.4851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.834	C1	C2	H10	118.405
C1	C6	C5	120.114	C1	C6	H14	119.475
C1	C7	O8	124.698	C1	C7	H9	114.509
C2	C1	C6	120.033	C2	C1	C7	120.169
C2	C3	C4	119.962	C2	C3	H11	120.115
C3	C2	H10	121.761	C3	C4	C5	120.417
C3	C4	H12	119.793	C4	C3	H11	119.923
C4	C5	C6	119.641	C4	C5	H13	120.105
C5	C4	H12	119.790	C5	C6	H14	120.411
C6	C1	C7	119.798	C6	C5	H13	120.254
O8	C7	H9	120.793

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	-0.224
2	C	-0.023
3	C	-0.107
4	C	-0.082
5	C	-0.107
6	C	-0.055
7	C	0.248
8	O	-0.295
9	H	0.074
10	H	0.122
11	H	0.115
12	H	0.115
13	H	0.112
14	H	0.108

	x	y	z	Total
	2.237	-2.366	0.000	3.256
CHELPG
AIM
ESP

	x	y	z
x	12.935	-1.057	0.000
y	-1.057	15.168	0.000
z	0.000	0.000	4.919

<r²>	260.060
(<r²>)^1/2	16.126

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)