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	hartrees
Energy at 0K	-345.191375
Energy at 298.15K
HF Energy	-345.191375
Nuclear repulsion energy	318.531673

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'	3136	3136	12.49	336.04	0.09	0.17
2	A'	3130	3130	10.70	40.00	0.30	0.46
3	A'	3122	3122	8.56	99.35	0.74	0.85
4	A'	3111	3111	0.65	82.15	0.69	0.81
5	A'	3099	3099	4.23	52.65	0.35	0.52
6	A'	2798	2798	126.91	167.96	0.30	0.46
7	A'	1704	1704	258.49	112.33	0.36	0.53
8	A'	1597	1597	35.75	98.20	0.55	0.71
9	A'	1580	1580	14.56	13.23	0.52	0.68
10	A'	1463	1463	2.32	0.71	0.62	0.77
11	A'	1430	1430	13.26	2.41	0.30	0.46
12	A'	1377	1377	4.20	2.30	0.60	0.75
13	A'	1348	1348	5.53	0.53	0.18	0.30
14	A'	1279	1279	13.90	1.17	0.29	0.45
15	A'	1191	1191	59.36	26.62	0.19	0.32
16	A'	1143	1143	15.01	7.10	0.14	0.25
17	A'	1140	1140	6.49	8.68	0.53	0.69
18	A'	1066	1066	6.22	1.23	0.09	0.17
19	A'	1016	1016	2.94	23.12	0.04	0.08
20	A'	979	979	0.21	29.67	0.04	0.08
21	A'	815	815	28.03	15.22	0.06	0.11
22	A'	637	637	19.74	3.00	0.29	0.45
23	A'	602	602	0.43	4.36	0.74	0.85
24	A'	428	428	0.25	7.41	0.22	0.36
25	A'	209	209	7.27	0.55	0.39	0.56
26	A"	991	991	1.57	1.65	0.75	0.86
27	A"	979	979	0.20	0.27	0.75	0.86
28	A"	966	966	0.01	0.08	0.75	0.86
29	A"	913	913	0.92	0.59	0.75	0.86
30	A"	838	838	0.00	0.11	0.75	0.86
31	A"	741	741	38.55	0.29	0.75	0.86
32	A"	683	683	32.55	0.02	0.75	0.86
33	A"	454	454	6.87	0.26	0.75	0.86
34	A"	403	403	0.07	0.00	0.75	0.86
35	A"	233	233	6.42	1.03	0.75	0.86
36	A"	116	116	3.75	1.51	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.577
C2	-1.053	-0.363
C3	-0.763	-1.732
C4	0.576	-2.169
C5	1.628	-1.237
C6	1.338	0.135
C7	-0.284	2.035
O8	-1.406	2.531
H9	0.633	2.688
H10	-2.087	0.005
H11	-1.578	-2.467
H12	0.800	-3.244
H13	2.670	-1.582
H14	2.151	0.876

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4119	2.4314	2.8057	2.4374	1.4096	1.4851	2.4072	2.2038	2.1640	3.4286	3.9036	3.4336	2.1716
C2	1.4119		1.3987	2.4320	2.8197	2.4429	2.5182	2.9161	3.4863	1.0975	2.1680	3.4247	3.9171	3.4353
C3	2.4314	1.3987		1.4087	2.4413	2.8106	3.7965	4.3111	4.6348	2.1838	1.0977	2.1742	3.4355	3.9100
C4	2.8057	2.4320	1.4087		1.4049	2.4266	4.2907	5.1009	4.8570	3.4378	2.1746	1.0979	2.1738	3.4276
C5	2.4374	2.8197	2.4413	1.4049		1.4022	3.7895	4.8375	4.0490	3.9169	3.4334	2.1710	1.0974	2.1765
C6	1.4096	2.4429	2.8106	2.4266	1.4022		2.4984	3.6430	2.6485	3.4279	3.9083	3.4216	2.1729	1.0994
C7	1.4851	2.5182	3.7965	4.2907	3.7895	2.4984		1.2262	1.1264	2.7146	4.6837	5.3886	4.6700	2.6971
O8	2.4072	2.9161	4.3111	5.1009	4.8375	3.6430	1.2262		2.0448	2.6167	5.0012	6.1817	5.7904	3.9230
H9	2.2038	3.4863	4.6348	4.8570	4.0490	2.6485	1.1264	2.0448		3.8207	5.6090	5.9340	4.7310	2.3639
H10	2.1640	1.0975	2.1838	3.4378	3.9169	3.4279	2.7146	2.6167	3.8207		2.5238	4.3458	5.0143	4.3265
H11	3.4286	2.1680	1.0977	2.1746	3.4334	3.9083	4.6837	5.0012	5.6090	2.5238		2.5009	4.3384	5.0076
H12	3.9036	3.4247	2.1742	1.0979	2.1710	3.4216	5.3886	6.1817	5.9340	4.3458	2.5009		2.5015	4.3355
H13	3.4336	3.9171	3.4355	2.1738	1.0974	2.1729	4.6700	5.7904	4.7310	5.0143	4.3384	2.5015		2.5122
H14	2.1716	3.4353	3.9100	3.4276	2.1765	1.0994	2.6971	3.9230	2.3639	4.3265	5.0076	4.3355	2.5122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.788	C1	C2	H10	118.625
C1	C6	C5	120.186	C1	C6	H14	119.374
C1	C7	O8	124.934	C1	C7	H9	114.407
C2	C1	C6	119.957	C2	C1	C7	120.726
C2	C3	C4	120.058	C2	C3	H11	120.082
C3	C2	H10	121.586	C3	C4	C5	120.375
C3	C4	H12	119.805	C4	C3	H11	119.860
C4	C5	C6	119.636	C4	C5	H13	120.110
C5	C4	H12	119.820	C5	C6	H14	120.440
C6	C1	C7	119.317	C6	C5	H13	120.254
O8	C7	H9	120.659

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: PBEPBE/daug-cc-pVDZ

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	4.178
2	C	0.167
3	C	-0.093
4	C	1.899
5	C	0.782
6	C	0.430
7	C	0.488
8	O	-0.557
9	H	-1.187
10	H	-1.281
11	H	-1.161
12	H	-1.196
13	H	-1.196
14	H	-1.272

	x	y	z	Total
	2.231	-2.657	0.000	3.470
CHELPG
AIM
ESP

	x	y	z
x	14.933	-1.312	0.000
y	-1.312	18.077	0.000
z	0.000	0.000	7.646

<r²>	265.897
(<r²>)^1/2	16.306

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)