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	hartrees
Energy at 0K	-344.760732
Energy at 298.15K
HF Energy	-343.497102
Nuclear repulsion energy	320.496633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3064	9.79
2	A'	3229	3058	11.67
3	A'	3220	3050	10.84
4	A'	3209	3039	1.01
5	A'	3196	3027	4.83
6	A'	2956	2799	124.43
7	A'	1764	1671	147.06
8	A'	1660	1572	11.44
9	A'	1642	1556	8.99
10	A'	1533	1452	0.32
11	A'	1494	1415	13.05
12	A'	1472	1394	2.10
13	A'	1429	1354	10.95
14	A'	1345	1274	13.81
15	A'	1245	1179	58.81
16	A'	1206	1142	8.28
17	A'	1198	1135	1.11
18	A'	1111	1052	4.87
19	A'	1051	995	2.15
20	A'	1012	958	0.60
21	A'	842	798	32.93
22	A'	660	625	19.25
23	A'	624	591	0.53
24	A'	441	418	0.27
25	A'	222	210	7.08
26	A"	1016	962	0.56
27	A"	890	843	0.24
28	A"	876	829	0.30
29	A"	862	816	0.62
30	A"	828	784	0.12
31	A"	723	684	97.16
32	A"	443	419	0.59
33	A"	435	412	6.90
34	A"	395	374	0.04
35	A"	228	216	8.33
36	A"	115	109	3.60

Atom	x (Å)	y (Å)
C1	0.000	0.574
C2	-1.038	-0.368
C3	-0.735	-1.727
C4	0.600	-2.151
C5	1.635	-1.211
C6	1.335	0.153
C7	-0.313	2.024
O8	-1.439	2.485
H9	0.571	2.696
H10	-2.065	-0.014
H11	-1.536	-2.462
H12	0.833	-3.212
H13	2.670	-1.542
H14	2.135	0.890

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4018	2.4160	2.7902	2.4208	1.4001	1.4836	2.3922	2.1975	2.1475	3.4023	3.8769	3.4066	2.1587
C2	1.4018		1.3930	2.4216	2.8032	2.4298	2.4994	2.8809	3.4608	1.0864	2.1523	3.4047	3.8896	3.4140
C3	2.4160	1.3930		1.4009	2.4257	2.7964	3.7752	4.2709	4.6123	2.1693	1.0865	2.1593	3.4101	3.8849
C4	2.7902	2.4216	1.4009		1.3977	2.4177	4.2738	5.0646	4.8470	3.4164	2.1586	1.0867	2.1575	3.4066
C5	2.4208	2.8032	2.4257	1.3977		1.3963	3.7767	4.8074	4.0496	3.8893	3.4086	2.1562	1.0864	2.1602
C6	1.4001	2.4298	2.7964	2.4177	1.3963		2.4941	3.6244	2.6559	3.4046	3.8830	3.4023	2.1569	1.0885
C7	1.4836	2.4994	3.7752	4.2738	3.7767	2.4941		1.2163	1.1106	2.6876	4.6496	5.3605	4.6492	2.6985
O8	2.3922	2.8809	4.2709	5.0646	4.8074	3.6244	1.2163		2.0208	2.5764	4.9479	6.1336	5.7531	3.9140
H9	2.1975	3.4608	4.6123	4.8470	4.0496	2.6559	1.1106	2.0208		3.7808	5.5716	5.9143	4.7292	2.3893
H10	2.1475	1.0864	2.1693	3.4164	3.8893	3.4046	2.6876	2.5764	3.7808		2.5045	4.3160	4.9757	4.2970
H11	3.4023	2.1523	1.0865	2.1586	3.4086	3.8830	4.6496	4.9479	5.5716	2.5045		2.4844	4.3053	4.9714
H12	3.8769	3.4047	2.1593	1.0867	2.1562	3.4023	5.3605	6.1336	5.9143	4.3160	2.4844		2.4835	4.3046
H13	3.4066	3.8896	3.4101	2.1575	1.0864	2.1569	4.6492	5.7531	4.7292	4.9757	4.3053	2.4835		2.4900
H14	2.1587	3.4140	3.8849	3.4066	2.1602	1.0885	2.6985	3.9140	2.3893	4.2970	4.9714	4.3046	2.4900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.641	C1	C2	H10	118.778
C1	C6	C5	119.924	C1	C6	H14	119.808
C1	C7	O8	124.465	C1	C7	H9	115.040
C2	C1	C6	120.267	C2	C1	C7	120.018
C2	C3	C4	120.163	C2	C3	H11	119.954
C3	C2	H10	121.581	C3	C4	C5	120.166
C3	C4	H12	119.931	C4	C3	H11	119.883
C4	C5	C6	119.839	C4	C5	H13	120.045
C5	C4	H12	119.902	C5	C6	H14	120.268
C6	C1	C7	119.715	C6	C5	H13	120.115
O8	C7	H9	120.494

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP2=FULL/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: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)