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	hartrees
Energy at 0K	-344.726715
Energy at 298.15K
HF Energy	-343.462944
Nuclear repulsion energy	321.255044

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'	3256	3076	6.87	245.52	0.11	0.19
2	A'	3251	3070	4.55	19.66	0.42	0.60
3	A'	3242	3062	4.48	75.81	0.73	0.85
4	A'	3231	3052	0.53	65.35	0.72	0.84
5	A'	3219	3040	2.37	43.94	0.39	0.57
6	A'	2961	2797	103.52	110.66	0.27	0.43
7	A'	1769	1671	144.58	77.79	0.32	0.48
8	A'	1646	1554	11.83	47.98	0.54	0.70
9	A'	1633	1542	7.39	8.76	0.56	0.71
10	A'	1523	1438	0.47	1.65	0.25	0.40
11	A'	1486	1404	9.61	1.21	0.11	0.20
12	A'	1475	1393	3.63	1.58	0.73	0.85
13	A'	1429	1350	11.47	2.70	0.66	0.80
14	A'	1332	1258	14.12	1.71	0.44	0.61
15	A'	1245	1176	53.69	24.86	0.23	0.38
16	A'	1196	1130	8.91	6.00	0.30	0.46
17	A'	1190	1123	1.81	6.33	0.69	0.82
18	A'	1104	1042	3.99	0.71	0.25	0.40
19	A'	1048	990	1.45	11.14	0.09	0.17
20	A'	1007	952	0.42	21.55	0.09	0.16
21	A'	841	794	31.72	9.21	0.17	0.28
22	A'	655	618	17.64	3.49	0.32	0.48
23	A'	614	580	0.67	4.47	0.75	0.86
24	A'	437	412	0.30	4.57	0.32	0.49
25	A'	217	205	7.37	0.53	0.50	0.67
26	A"	1040	982	0.32	4.82	0.75	0.86
27	A"	985	930	0.14	0.04	0.75	0.86
28	A"	962	909	0.13	0.00	0.75	0.86
29	A"	928	876	1.19	0.88	0.75	0.86
30	A"	873	825	0.03	3.19	0.75	0.86
31	A"	761	719	55.18	0.97	0.75	0.86
32	A"	684	646	5.45	0.02	0.75	0.86
33	A"	461	435	4.58	0.26	0.75	0.86
34	A"	411	388	0.08	0.01	0.75	0.86
35	A"	236	223	6.15	1.02	0.75	0.86
36	A"	119	112	3.84	2.07	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.572
C2	-1.037	-0.367
C3	-0.734	-1.723
C4	0.599	-2.144
C5	1.632	-1.207
C6	1.332	0.153
C7	-0.312	2.017
O8	-1.437	2.479
H9	0.577	2.681
H10	-2.060	-0.009
H11	-1.532	-2.457
H12	0.831	-3.203
H13	2.664	-1.537
H14	2.127	0.893

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3984	2.4096	2.7809	2.4142	1.3966	1.4789	2.3875	2.1872	2.1402	3.3943	3.8651	3.3982	2.1509
C2	1.3984		1.3897	2.4149	2.7978	2.4253	2.4921	2.8735	3.4491	1.0841	2.1481	3.3955	3.8816	3.4050
C3	2.4096	1.3897		1.3977	2.4219	2.7913	3.7646	4.2603	4.5958	2.1670	1.0839	2.1535	3.4036	3.8770
C4	2.7809	2.4149	1.3977		1.3947	2.4112	4.2598	5.0508	4.8254	3.4096	2.1536	1.0842	2.1528	3.3999
C5	2.4142	2.7978	2.4219	1.3947		1.3928	3.7652	4.7961	4.0291	3.8815	3.4020	2.1508	1.0838	2.1580
C6	1.3966	2.4253	2.7913	2.4112	1.3928		2.4858	3.6161	2.6388	3.3961	3.8752	3.3933	2.1521	1.0858
C7	1.4789	2.4921	3.7646	4.2598	3.7652	2.4858		1.2159	1.1094	2.6765	4.6380	5.3440	4.6361	2.6850
O8	2.3875	2.8735	4.2603	5.0508	4.7961	3.6161	1.2159		2.0240	2.5647	4.9367	6.1173	5.7400	3.9001
H9	2.1872	3.4491	4.5958	4.8254	4.0291	2.6388	1.1094	2.0240		3.7674	5.5545	5.8898	4.7069	2.3660
H10	2.1402	1.0841	2.1670	3.4096	3.8815	3.3961	2.6765	2.5647	3.7674		2.5043	4.3076	4.9653	4.2828
H11	3.3943	2.1481	1.0839	2.1536	3.4020	3.8752	4.6380	4.9367	5.5545	2.5043		2.4774	4.2959	4.9610
H12	3.8651	3.3955	2.1535	1.0842	2.1508	3.3933	5.3440	6.1173	5.8898	4.3076	2.4774		2.4773	4.2965
H13	3.3982	3.8816	3.4036	2.1528	1.0838	2.1521	4.6361	5.7400	4.7069	4.9653	4.2959	2.4773		2.4895
H14	2.1509	3.4050	3.8770	3.3999	2.1580	1.0858	2.6850	3.9001	2.3660	4.2828	4.9610	4.2965	2.4895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.595	C1	C2	H10	118.567
C1	C6	C5	119.875	C1	C6	H14	119.566
C1	C7	O8	124.453	C1	C7	H9	114.594
C2	C1	C6	120.389	C2	C1	C7	119.999
C2	C3	C4	120.081	C2	C3	H11	120.039
C3	C2	H10	121.837	C3	C4	C5	120.296
C3	C4	H12	119.857	C4	C3	H11	119.880
C4	C5	C6	119.764	C4	C5	H13	120.068
C5	C4	H12	119.847	C5	C6	H14	120.559
C6	C1	C7	119.612	C6	C5	H13	120.168
O8	C7	H9	120.952

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP2/6-31G(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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All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)