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	hartrees
Energy at 0K	-345.312033
Energy at 298.15K
HF Energy	-344.877651
Nuclear repulsion energy	321.627479

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'	3236	3236	7.77	212.23	0.11	0.20
2	A'	3229	3229	10.36	72.05	0.15	0.26
3	A'	3219	3219	10.43	77.86	0.75	0.86
4	A'	3208	3208	1.06	75.40	0.71	0.83
5	A'	3196	3196	4.02	44.34	0.42	0.59
6	A'	2918	2918	117.84	112.64	0.29	0.45
7	A'	1781	1781	198.19	77.59	0.32	0.49
8	A'	1647	1647	21.33	68.05	0.52	0.69
9	A'	1632	1632	11.05	10.11	0.52	0.68
10	A'	1527	1527	0.31	1.27	0.27	0.42
11	A'	1491	1491	11.75	1.42	0.18	0.31
12	A'	1435	1435	9.36	3.70	0.65	0.78
13	A'	1380	1380	4.76	0.96	0.73	0.85
14	A'	1339	1339	15.82	1.55	0.47	0.64
15	A'	1238	1238	54.87	22.98	0.26	0.41
16	A'	1195	1195	16.50	6.91	0.18	0.30
17	A'	1190	1190	3.79	8.34	0.65	0.79
18	A'	1104	1104	3.90	0.72	0.24	0.39
19	A'	1048	1048	1.18	10.02	0.09	0.17
20	A'	1015	1015	0.39	24.05	0.09	0.16
21	A'	842	842	30.85	10.23	0.14	0.24
22	A'	660	660	20.55	3.03	0.34	0.50
23	A'	624	624	0.61	4.77	0.75	0.86
24	A'	441	441	0.24	5.26	0.32	0.48
25	A'	218	218	7.53	0.50	0.50	0.67
26	A"	1050	1050	0.14	5.14	0.75	0.86
27	A"	1006	1006	0.09	0.07	0.75	0.86
28	A"	979	979	0.18	0.02	0.75	0.86
29	A"	945	945	1.22	0.73	0.75	0.86
30	A"	880	880	0.03	3.51	0.75	0.86
31	A"	775	775	39.31	1.04	0.75	0.86
32	A"	714	714	16.40	0.10	0.75	0.86
33	A"	470	470	3.86	0.32	0.75	0.86
34	A"	420	420	0.09	0.01	0.75	0.86
35	A"	242	242	5.90	0.94	0.75	0.86
36	A"	123	123	3.91	2.15	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.572
C2	-1.036	-0.367
C3	-0.738	-1.721
C4	0.592	-2.143
C5	1.627	-1.211
C6	1.329	0.147
C7	-0.307	2.017
O8	-1.425	2.485
H9	0.587	2.675
H10	-2.057	-0.008
H11	-1.537	-2.453
H12	0.822	-3.202
H13	2.657	-1.543
H14	2.125	0.885

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3982	2.4096	2.7794	2.4139	1.3954	1.4770	2.3849	2.1829	2.1375	3.3931	3.8626	3.3963	2.1474
C2	1.3982		1.3869	2.4097	2.7932	2.4202	2.4925	2.8782	3.4474	1.0826	2.1453	3.3893	3.8759	3.3992
C3	2.4096	1.3869		1.3960	2.4196	2.7868	3.7631	4.2620	4.5917	2.1623	1.0828	2.1506	3.4003	3.8715
C4	2.7794	2.4097	1.3960		1.3925	2.4061	4.2564	5.0486	4.8181	3.4029	2.1516	1.0832	2.1504	3.3935
C5	2.4139	2.7932	2.4196	1.3925		1.3906	3.7631	4.7929	4.0226	3.8755	3.3986	2.1476	1.0826	2.1540
C6	1.3954	2.4202	2.7868	2.4061	1.3906		2.4847	3.6122	2.6343	3.3898	3.8696	3.3874	2.1496	1.0847
C7	1.4770	2.4925	3.7631	4.2564	3.7631	2.4847		1.2113	1.1102	2.6761	4.6357	5.3395	4.6326	2.6827
O8	2.3849	2.8782	4.2620	5.0486	4.7929	3.6122	1.2113		2.0205	2.5719	4.9390	6.1144	5.7346	3.8933
H9	2.1829	3.4474	4.5917	4.8181	4.0226	2.6343	1.1102	2.0205		3.7667	5.5500	5.8814	4.6985	2.3599
H10	2.1375	1.0826	2.1623	3.4029	3.8755	3.3898	2.6761	2.5719	3.7667		2.4996	4.2999	4.9581	4.2760
H11	3.3931	2.1453	1.0828	2.1516	3.3986	3.8696	4.6357	4.9390	5.5500	2.4996		2.4745	4.2917	4.9543
H12	3.8626	3.3893	2.1506	1.0832	2.1476	3.3874	5.3395	6.1144	5.8814	4.2999	2.4745		2.4744	4.2893
H13	3.3963	3.8759	3.4003	2.1504	1.0826	2.1496	4.6326	5.7346	4.6985	4.9581	4.2917	2.4744		2.4853
H14	2.1474	3.3992	3.8715	3.3935	2.1540	1.0847	2.6827	3.8933	2.3599	4.2760	4.9543	4.2893	2.4853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.810	C1	C2	H10	118.441
C1	C6	C5	120.095	C1	C6	H14	119.439
C1	C7	O8	124.745	C1	C7	H9	114.329
C2	C1	C6	120.070	C2	C1	C7	120.183
C2	C3	C4	119.974	C2	C3	H11	120.098
C3	C2	H10	121.749	C3	C4	C5	120.387
C3	C4	H12	119.800	C4	C3	H11	119.928
C4	C5	C6	119.664	C4	C5	H13	120.128
C5	C4	H12	119.813	C5	C6	H14	120.466
C6	C1	C7	119.747	C6	C5	H13	120.208
O8	C7	H9	120.927

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)