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	hartrees
Energy at 0K	-58.087875
Energy at 298.15K
HF Energy	-57.432601
Nuclear repulsion energy	157.032747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3093	19.95
2	A'	3189	3082	33.78
3	A'	3173	3066	36.67
4	A'	3155	3049	4.73
5	A'	3144	3038	1.56
6	A'	2986	2885	116.76
7	A'	1616	1562	23.28
8	A'	1604	1550	7.87
9	A'	1563	1510	89.88
10	A'	1500	1449	2.88
11	A'	1457	1408	16.47
12	A'	1405	1358	4.07
13	A'	1386	1339	0.19
14	A'	1342	1296	10.11
15	A'	1227	1186	49.73
16	A'	1204	1164	5.02
17	A'	1191	1150	0.68
18	A'	1089	1053	4.65
19	A'	1027	993	3.62
20	A'	992	959	0.92
21	A'	814	786	26.00
22	A'	636	614	20.75
23	A'	612	592	1.27
24	A'	429	414	0.12
25	A'	208	201	9.13
26	A"	952	920	9.76
27	A"	915	884	0.00
28	A"	886	856	0.63
29	A"	882	852	0.86
30	A"	843	815	0.01
31	A"	735	710	127.96
32	A"	624	603	2.36
33	A"	454	439	10.80
34	A"	402	388	0.12
35	A"	233	225	11.83
36	A"	117	113	7.14

Atom	x (Å)	y (Å)
C1	0.000	0.589
C2	-1.078	-0.375
C3	-0.769	-1.778
C4	0.607	-2.220
C5	1.678	-1.256
C6	1.376	0.152
C7	-0.293	2.076
O8	-1.472	2.582
H9	0.600	2.749
H10	-2.117	-0.017
H11	-1.583	-2.519
H12	0.837	-3.297
H13	2.725	-1.595
H14	2.189	0.895

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4465	2.4888	2.8744	2.4942	1.4442	1.5152	2.4778	2.2413	2.2021	3.4879	3.9752	3.4926	2.2099
C2	1.4465		1.4364	2.4990	2.8939	2.5105	2.5736	2.9833	3.5458	1.0985	2.2024	3.4937	3.9943	3.5051
C3	2.4888	1.4364		1.4455	2.5026	2.8857	3.8830	4.4163	4.7290	2.2171	1.1006	2.2109	3.4992	3.9868
C4	2.8744	2.4990	1.4455		1.4418	2.4940	4.3895	5.2333	4.9693	3.5032	2.2100	1.1008	2.2088	3.4944
C5	2.4942	2.8939	2.5026	1.4418		1.4397	3.8711	4.9656	4.1475	3.9922	3.4973	2.2075	1.1004	2.2110
C6	1.4442	2.5105	2.8857	2.4940	1.4397		2.5472	3.7445	2.7107	3.4974	3.9862	3.4905	2.2070	1.1012
C7	1.5152	2.5736	3.8830	4.3895	3.8711	2.5472		1.2835	1.1176	2.7765	4.7723	5.4902	4.7523	2.7478
O8	2.4778	2.9833	4.4163	5.2333	4.9656	3.7445	1.2835		2.0784	2.6783	5.1022	6.3164	5.9218	4.0307
H9	2.2413	3.5458	4.7290	4.9693	4.1475	2.7107	1.1176	2.0784		3.8769	5.7018	6.0503	4.8362	2.4414
H10	2.2021	1.0985	2.2171	3.5032	3.9922	3.4974	2.7765	2.6783	3.8769		2.5578	4.4138	5.0927	4.4012
H11	3.4879	2.2024	1.1006	2.2100	3.4973	3.9862	4.7723	5.1022	5.7018	2.5578		2.5422	4.4061	5.0874
H12	3.9752	3.4937	2.2109	1.1008	2.2075	3.4905	5.4902	6.3164	6.0503	4.4138	2.5422		2.5417	4.4047
H13	3.4926	3.9943	3.4992	2.2088	1.1004	2.2070	4.7523	5.9218	4.8362	5.0927	4.4061	2.5417		2.5477
H14	2.2099	3.5051	3.9868	3.4944	2.2110	1.1012	2.7478	4.0307	2.4414	4.4012	5.0874	4.4047	2.5477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.382	C1	C2	H10	119.195
C1	C6	C5	119.737	C1	C6	H14	119.896
C1	C7	O8	124.375	C1	C7	H9	115.885
C2	C1	C6	120.567	C2	C1	C7	120.664
C2	C3	C4	120.255	C2	C3	H11	119.897
C3	C2	H10	121.423	C3	C4	C5	120.173
C3	C4	H12	119.915	C4	C3	H11	119.847
C4	C5	C6	119.885	C4	C5	H13	120.051
C5	C4	H12	119.911	C5	C6	H14	120.367
C6	C1	C7	118.770	C6	C5	H13	120.063
O8	C7	H9	119.740

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP2/CEP-31G

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/CEP-31G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)