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	hartrees
Energy at 0K	-345.698985
Energy at 298.15K
HF Energy	-345.698985
Nuclear repulsion energy	321.801922

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'	3198	3091	7.88	205.70	0.14	0.24
2	A'	3191	3084	13.10	123.85	0.14	0.24
3	A'	3181	3074	13.29	82.63	0.75	0.86
4	A'	3169	3063	1.37	87.98	0.70	0.82
5	A'	3159	3054	4.02	43.76	0.45	0.62
6	A'	2879	2783	121.69	145.76	0.28	0.44
7	A'	1776	1717	252.94	82.27	0.37	0.54
8	A'	1643	1588	30.67	83.85	0.53	0.69
9	A'	1626	1571	11.87	9.44	0.53	0.69
10	A'	1528	1477	0.44	1.34	0.41	0.58
11	A'	1492	1442	13.41	2.05	0.26	0.41
12	A'	1423	1376	5.59	2.23	0.41	0.58
13	A'	1356	1311	5.86	1.34	0.70	0.82
14	A'	1338	1294	16.96	1.10	0.43	0.60
15	A'	1227	1186	54.90	23.09	0.27	0.42
16	A'	1191	1151	25.79	9.55	0.13	0.23
17	A'	1187	1147	3.21	7.20	0.68	0.81
18	A'	1104	1067	4.51	0.56	0.21	0.35
19	A'	1047	1012	2.56	7.82	0.09	0.16
20	A'	1022	988	0.76	33.84	0.08	0.14
21	A'	841	813	33.01	11.46	0.12	0.22
22	A'	664	642	23.64	2.88	0.31	0.48
23	A'	633	612	0.37	5.43	0.75	0.86
24	A'	444	429	0.28	5.72	0.30	0.46
25	A'	221	213	7.64	0.59	0.50	0.67
26	A"	1040	1005	0.87	3.19	0.75	0.86
27	A"	1022	988	0.05	0.29	0.75	0.86
28	A"	1004	970	0.02	0.15	0.75	0.86
29	A"	950	918	1.27	0.21	0.75	0.86
30	A"	871	842	0.02	0.54	0.75	0.86
31	A"	769	743	42.82	0.11	0.75	0.86
32	A"	710	687	29.62	0.07	0.75	0.86
33	A"	469	453	6.31	0.20	0.75	0.86
34	A"	420	406	0.08	0.00	0.75	0.86
35	A"	237	229	7.16	0.96	0.75	0.86
36	A"	119	115	4.40	1.93	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.571
C2	-1.040	-0.363
C3	-0.751	-1.717
C4	0.575	-2.148
C5	1.614	-1.224
C6	1.325	0.134
C7	-0.289	2.020
O8	-1.395	2.506
H9	0.611	2.668
H10	-2.060	-0.004
H11	-1.554	-2.443
H12	0.797	-3.207
H13	2.641	-1.562
H14	2.126	0.863

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3978	2.4085	2.7793	2.4138	1.3950	1.4776	2.3859	2.1844	2.1382	3.3906	3.8613	3.3949	2.1462
C2	1.3978		1.3846	2.4070	2.7896	2.4164	2.4987	2.8914	3.4518	1.0813	2.1421	3.3854	3.8711	3.3952
C3	2.4085	1.3846		1.3943	2.4157	2.7817	3.7659	4.2725	4.5923	2.1561	1.0817	2.1484	3.3957	3.8651
C4	2.7793	2.4070	1.3943		1.3903	2.4023	4.2568	5.0543	4.8164	3.3970	2.1489	1.0820	2.1475	3.3874
C5	2.4138	2.7896	2.4157	1.3903		1.3886	3.7608	4.7927	4.0192	3.8706	3.3936	2.1448	1.0815	2.1493
C6	1.3950	2.4164	2.7817	2.4023	1.3886		2.4821	3.6093	2.6325	3.3872	3.8634	3.3828	2.1470	1.0834
C7	1.4776	2.4987	3.7659	4.2568	3.7608	2.4821		1.2086	1.1092	2.6890	4.6385	5.3388	4.6278	2.6778
O8	2.3859	2.8914	4.2725	5.0543	4.7927	3.6093	1.2086		2.0132	2.5964	4.9516	6.1196	5.7310	3.8860
H9	2.1844	3.4518	4.5923	4.8164	4.0192	2.6325	1.1092	2.0132		3.7778	5.5504	5.8783	4.6920	2.3564
H10	2.1382	1.0813	2.1561	3.3970	3.8706	3.3872	2.6890	2.5964	3.7778		2.4910	4.2919	4.9521	4.2746
H11	3.3906	2.1421	1.0817	2.1489	3.3936	3.8634	4.6385	4.9516	5.5504	2.4910		2.4715	4.2860	4.9468
H12	3.8613	3.3854	2.1484	1.0820	2.1448	3.3828	5.3388	6.1196	5.8783	4.2919	2.4715		2.4713	4.2821
H13	3.3949	3.8711	3.3957	2.1475	1.0815	2.1470	4.6278	5.7310	4.6920	4.9521	4.2860	2.4713		2.4795
H14	2.1462	3.3952	3.8651	3.3874	2.1493	1.0834	2.6778	3.8860	2.3564	4.2746	4.9468	4.2821	2.4795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.907	C1	C2	H10	118.643
C1	C6	C5	120.255	C1	C6	H14	119.451
C1	C7	O8	124.997	C1	C7	H9	114.478
C2	C1	C6	119.811	C2	C1	C7	120.664
C2	C3	C4	120.027	C2	C3	H11	120.078
C3	C2	H10	121.450	C3	C4	C5	120.345
C3	C4	H12	119.820	C4	C3	H11	119.894
C4	C5	C6	119.654	C4	C5	H13	120.123
C5	C4	H12	119.835	C5	C6	H14	120.294
C6	C1	C7	119.525	C6	C5	H13	120.223
O8	C7	H9	120.525

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B3LYP/cc-pVTZ

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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Number	Element	Mulliken
1	C	0.040
2	C	-0.105
3	C	-0.102
4	C	-0.093
5	C	-0.103
6	C	-0.115
7	C	0.123
8	O	-0.267
9	H	0.046
10	H	0.127
11	H	0.114
12	H	0.115
13	H	0.112
14	H	0.107

	x	y	z	Total
	2.259	-2.510	0.000	3.377
CHELPG
AIM
ESP

	x	y	z
x	13.479	-1.119	0.000
y	-1.119	16.064	0.000
z	0.000	0.000	5.847

<r²>	261.151
(<r²>)^1/2	16.160

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)