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	hartrees
Energy at 0K	-345.461090
Energy at 298.15K
HF Energy	-344.983155
Nuclear repulsion energy	321.800440

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'	3223	3223	8.75	254.26	0.10	0.19
2	A'	3218	3218	9.35	64.75	0.17	0.29
3	A'	3208	3208	9.19	79.75	0.75	0.86
4	A'	3197	3197	0.98	76.51	0.70	0.82
5	A'	3186	3186	3.70	46.26	0.39	0.56
6	A'	2922	2922	110.08	137.80	0.27	0.42
7	A'	1752	1752	230.55	90.23	0.34	0.51
8	A'	1647	1647	26.63	81.49	0.53	0.69
9	A'	1631	1631	13.49	11.78	0.52	0.69
10	A'	1531	1531	0.47	1.56	0.36	0.53
11	A'	1494	1494	12.40	2.39	0.24	0.39
12	A'	1427	1427	5.27	2.84	0.35	0.52
13	A'	1376	1376	4.33	1.06	0.75	0.86
14	A'	1346	1346	17.37	1.31	0.43	0.60
15	A'	1233	1233	56.79	26.39	0.23	0.38
16	A'	1195	1195	19.72	8.38	0.13	0.23
17	A'	1189	1189	2.36	6.34	0.69	0.81
18	A'	1104	1104	4.36	0.57	0.17	0.30
19	A'	1048	1048	2.55	8.55	0.06	0.10
20	A'	1021	1021	0.73	37.00	0.06	0.11
21	A'	842	842	32.70	12.36	0.10	0.18
22	A'	662	662	22.27	3.33	0.31	0.48
23	A'	629	629	0.48	5.33	0.75	0.86
24	A'	442	442	0.32	5.60	0.27	0.42
25	A'	219	219	7.77	0.68	0.51	0.67
26	A"	1034	1034	1.12	2.73	0.75	0.86
27	A"	1009	1009	0.00	0.03	0.75	0.86
28	A"	998	998	0.03	0.21	0.75	0.86
29	A"	947	947	1.14	0.17	0.75	0.86
30	A"	874	874	0.02	0.01	0.75	0.86
31	A"	766	766	58.47	0.13	0.75	0.86
32	A"	702	702	19.29	0.02	0.75	0.86
33	A"	467	467	6.70	0.14	0.75	0.86
34	A"	419	419	0.06	0.02	0.75	0.86
35	A"	236	236	7.41	0.90	0.75	0.86
36	A"	116	116	4.54	1.45	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.570
C2	-1.041	-0.362
C3	-0.751	-1.717
C4	0.575	-2.148
C5	1.614	-1.223
C6	1.325	0.136
C7	-0.287	2.019
O8	-1.397	2.505
H9	0.610	2.666
H10	-2.059	-0.003
H11	-1.552	-2.442
H12	0.797	-3.205
H13	2.640	-1.561
H14	2.124	0.865

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3972	2.4074	2.7782	2.4131	1.3946	1.4770	2.3863	2.1825	2.1373	3.3881	3.8584	3.3928	2.1446
C2	1.3972		1.3857	2.4087	2.7916	2.4179	2.4974	2.8889	3.4484	1.0798	2.1415	3.3854	3.8712	3.3946
C3	2.4074	1.3857		1.3949	2.4167	2.7830	3.7648	4.2710	4.5892	2.1563	1.0799	2.1474	3.3950	3.8647
C4	2.7782	2.4087	1.3949		1.3908	2.4036	4.2552	5.0535	4.8136	3.3975	2.1478	1.0802	2.1465	3.3877
C5	2.4131	2.7916	2.4167	1.3908		1.3896	3.7588	4.7924	4.0166	3.8711	3.3929	2.1437	1.0797	2.1497
C6	1.3946	2.4179	2.7830	2.4036	1.3896		2.4791	3.6086	2.6291	3.3872	3.8629	3.3824	2.1465	1.0817
C7	1.4770	2.4974	3.7648	4.2552	3.7588	2.4791		1.2115	1.1057	2.6884	4.6364	5.3353	4.6242	2.6731
O8	2.3863	2.8889	4.2710	5.0535	4.7924	3.6086	1.2115		2.0131	2.5936	4.9488	6.1169	5.7294	3.8841
H9	2.1825	3.4484	4.5892	4.8136	4.0166	2.6291	1.1057	2.0131		3.7741	5.5459	5.8737	4.6888	2.3527
H10	2.1373	1.0798	2.1563	3.3975	3.8711	3.3872	2.6884	2.5936	3.7741		2.4909	4.2910	4.9508	4.2724
H11	3.3881	2.1415	1.0799	2.1478	3.3929	3.8629	4.6364	4.9488	5.5459	2.4909		2.4701	4.2837	4.9446
H12	3.8584	3.3854	2.1474	1.0802	2.1437	3.3824	5.3353	6.1169	5.8737	4.2910	2.4701		2.4699	4.2811
H13	3.3928	3.8712	3.3950	2.1465	1.0797	2.1465	4.6242	5.7294	4.6888	4.9508	4.2837	2.4699		2.4801
H14	2.1446	3.3946	3.8647	3.3877	2.1497	1.0817	2.6731	3.8841	2.3527	4.2724	4.9446	4.2811	2.4801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.782	C1	C2	H10	118.722
C1	C6	C5	120.160	C1	C6	H14	119.464
C1	C7	O8	124.852	C1	C7	H9	114.586
C2	C1	C6	120.010	C2	C1	C7	120.637
C2	C3	C4	120.050	C2	C3	H11	120.069
C3	C2	H10	121.496	C3	C4	C5	120.349
C3	C4	H12	119.821	C4	C3	H11	119.881
C4	C5	C6	119.650	C4	C5	H13	120.122
C5	C4	H12	119.830	C5	C6	H14	120.376
C6	C1	C7	119.353	C6	C5	H13	120.229
O8	C7	H9	120.562

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

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: B2PLYP=FULLultrafine/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)