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	hartrees
Energy at 0K	-344.037542
Energy at 298.15K
HF Energy	-343.323951
Nuclear repulsion energy	314.103754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3101	21.33
2	A'	3200	3089	27.44
3	A'	3185	3075	14.76
4	A'	3171	3061	1.39
5	A'	3157	3047	7.37
6	A'	2981	2878	104.91
7	A'	1613	1557	16.27
8	A'	1605	1549	13.81
9	A'	1568	1513	89.65
10	A'	1506	1453	2.33
11	A'	1465	1414	16.34
12	A'	1414	1365	1.83
13	A'	1376	1328	2.09
14	A'	1349	1302	10.52
15	A'	1226	1183	38.77
16	A'	1214	1172	16.03
17	A'	1201	1159	1.55
18	A'	1093	1055	5.11
19	A'	1032	996	4.78
20	A'	997	962	0.91
21	A'	817	789	27.05
22	A'	648	625	20.40
23	A'	625	604	0.71
24	A'	435	420	0.18
25	A'	216	208	8.50
26	A"	971	937	4.53
27	A"	900	869	0.61
28	A"	886	855	0.00
29	A"	852	822	1.43
30	A"	813	785	0.08
31	A"	714	689	105.87
32	A"	651	628	11.68
33	A"	445	430	11.67
34	A"	397	383	0.11
35	A"	222	214	11.06
36	A"	109	105	6.81

Atom	x (Å)	y (Å)
C1	0.000	0.585
C2	-1.062	-0.374
C3	-0.756	-1.761
C4	0.603	-2.198
C5	1.660	-1.243
C6	1.360	0.148
C7	-0.293	2.059
O8	-1.464	2.558
H9	0.599	2.722
H10	-2.096	-0.019
H11	-1.565	-2.498
H12	0.833	-3.268
H13	2.702	-1.579
H14	2.168	0.888

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4303	2.4644	2.8477	2.4696	1.4280	1.5031	2.4567	2.2198	2.1814	3.4571	3.9421	3.4614	2.1894
C2	1.4303		1.4200	2.4699	2.8575	2.4767	2.5512	2.9590	3.5132	1.0938	2.1828	3.4595	3.9516	3.4676
C3	2.4644	1.4200		1.4284	2.4716	2.8496	3.8476	4.3759	4.6833	2.1973	1.0942	2.1909	3.4630	3.9458
C4	2.8477	2.4699	1.4284		1.4247	2.4652	4.3507	5.1859	4.9206	3.4694	2.1890	1.0944	2.1880	3.4604
C5	2.4696	2.8575	2.4716	1.4247		1.4234	3.8370	4.9203	4.1053	3.9511	3.4609	2.1874	1.0941	2.1909
C6	1.4280	2.4767	2.8496	2.4652	1.4234		2.5267	3.7120	2.6845	3.4598	3.9438	3.4565	2.1871	1.0962
C7	1.5031	2.5512	3.8476	4.3507	3.8370	2.5267		1.2724	1.1116	2.7511	4.7309	5.4451	4.7122	2.7260
O8	2.4567	2.9590	4.3759	5.1859	4.9203	3.7120	1.2724		2.0692	2.6532	5.0565	6.2625	5.8707	3.9976
H9	2.2198	3.5132	4.6833	4.9206	4.1053	2.6845	1.1116	2.0692		3.8441	5.6508	5.9952	4.7878	2.4142
H10	2.1814	1.0938	2.1973	3.4694	3.9511	3.4598	2.7511	2.6532	3.8441		2.5350	4.3749	5.0452	4.3599
H11	3.4571	2.1828	1.0942	2.1890	3.4609	3.9438	4.7309	5.0565	5.6508	2.5350		2.5191	4.3647	5.0400
H12	3.9421	3.4595	2.1909	1.0944	2.1874	3.4565	5.4451	6.2625	5.9952	4.3749	2.5191		2.5190	4.3654
H13	3.4614	3.9516	3.4630	2.1880	1.0941	2.1871	4.7122	5.8707	4.7878	5.0452	4.3647	2.5190		2.5239
H14	2.1894	3.4676	3.9458	3.4604	2.1909	1.0962	2.7260	3.9976	2.4142	4.3599	5.0400	4.3654	2.5239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.673	C1	C2	H10	118.992
C1	C6	C5	120.016	C1	C6	H14	119.725
C1	C7	O8	124.329	C1	C7	H9	115.380
C2	C1	C6	120.106	C2	C1	C7	120.827
C2	C3	C4	120.252	C2	C3	H11	119.939
C3	C2	H10	121.336	C3	C4	C5	120.062
C3	C4	H12	119.976	C4	C3	H11	119.809
C4	C5	C6	119.891	C4	C5	H13	120.042
C5	C4	H12	119.962	C5	C6	H14	120.259
C6	C1	C7	119.067	C6	C5	H13	120.067
O8	C7	H9	120.290

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP2/SDD

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/SDD

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)