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	hartrees
Energy at 0K	-345.318444
Energy at 298.15K
HF Energy	-345.318444
Nuclear repulsion energy	322.513220

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'	3215	3092	9.27	281.51	0.09	0.17
2	A'	3209	3086	8.16	42.01	0.22	0.36
3	A'	3199	3077	7.21	81.44	0.75	0.86
4	A'	3188	3066	0.87	73.88	0.71	0.83
5	A'	3176	3055	3.40	47.90	0.37	0.54
6	A'	2901	2790	107.42	140.66	0.28	0.44
7	A'	1802	1734	288.21	112.18	0.35	0.52
8	A'	1663	1599	31.10	91.78	0.56	0.72
9	A'	1647	1584	11.02	10.29	0.57	0.73
10	A'	1530	1472	0.91	1.16	0.52	0.68
11	A'	1494	1437	13.23	1.95	0.29	0.45
12	A'	1419	1365	6.57	1.76	0.42	0.59
13	A'	1377	1324	5.86	1.15	0.75	0.86
14	A'	1339	1288	17.36	1.29	0.31	0.48
15	A'	1237	1190	61.42	29.59	0.19	0.32
16	A'	1186	1141	19.04	8.78	0.12	0.22
17	A'	1181	1135	1.64	6.08	0.72	0.84
18	A'	1105	1063	5.27	0.89	0.08	0.15
19	A'	1052	1012	2.85	16.81	0.04	0.07
20	A'	1024	985	0.38	34.64	0.04	0.07
21	A'	847	814	32.51	13.77	0.06	0.11
22	A'	663	638	23.25	2.71	0.27	0.43
23	A'	627	603	0.52	4.21	0.75	0.85
24	A'	443	426	0.26	5.74	0.20	0.33
25	A'	216	207	8.06	0.57	0.42	0.60
26	A"	1042	1002	1.25	1.35	0.75	0.86
27	A"	1026	987	0.09	0.08	0.75	0.86
28	A"	1009	971	0.01	0.07	0.75	0.86
29	A"	953	917	1.11	0.59	0.75	0.86
30	A"	875	842	0.01	0.37	0.75	0.86
31	A"	769	739	48.51	0.41	0.75	0.86
32	A"	709	681	28.22	0.01	0.75	0.86
33	A"	464	446	6.86	0.14	0.75	0.86
34	A"	415	399	0.10	0.00	0.75	0.86
35	A"	235	226	7.52	0.83	0.75	0.86
36	A"	116	112	4.66	1.29	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.568
C2	-1.040	-0.360
C3	-0.754	-1.712
C4	0.570	-2.143
C5	1.608	-1.223
C6	1.321	0.133
C7	-0.283	2.014
O8	-1.385	2.502
H9	0.621	2.659
H10	-2.060	0.003
H11	-1.557	-2.437
H12	0.790	-3.204
H13	2.636	-1.563
H14	2.123	0.864

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3941	2.4016	2.7707	2.4073	1.3912	1.4732	2.3785	2.1807	2.1362	3.3852	3.8538	3.3898	2.1432
C2	1.3941		1.3818	2.4020	2.7850	2.4120	2.4919	2.8826	3.4456	1.0828	2.1407	3.3813	3.8675	3.3912
C3	2.4016	1.3818		1.3917	2.4116	2.7762	3.7555	4.2607	4.5817	2.1559	1.0827	2.1464	3.3925	3.8609
C4	2.7707	2.4020	1.3917		1.3873	2.3967	4.2438	5.0395	4.8023	3.3942	2.1472	1.0831	2.1459	3.3842
C5	2.4073	2.7850	2.4116	1.3873		1.3858	3.7491	4.7786	4.0056	3.8675	3.3902	2.1428	1.0825	2.1493
C6	1.3912	2.4120	2.7762	2.3967	1.3858		2.4727	3.5970	2.6216	3.3838	3.8589	3.3783	2.1457	1.0848
C7	1.4732	2.4919	3.7555	4.2438	3.7491	2.4727		1.2052	1.1103	2.6835	4.6302	5.3268	4.6171	2.6669
O8	2.3785	2.8826	4.2607	5.0395	4.7786	3.5970	1.2052		2.0122	2.5882	4.9421	6.1059	5.7179	3.8718
H9	2.1807	3.4456	4.5817	4.8023	4.0056	2.6216	1.1103	2.0122		3.7735	5.5421	5.8649	4.6785	2.3409
H10	2.1362	1.0828	2.1559	3.3942	3.8675	3.3838	2.6835	2.5882	3.7735		2.4916	4.2900	4.9501	4.2704
H11	3.3852	2.1407	1.0827	2.1472	3.3902	3.8589	4.6302	4.9421	5.5421	2.4916		2.4690	4.2831	4.9437
H12	3.8538	3.3813	2.1464	1.0831	2.1428	3.3783	5.3268	6.1059	5.8649	4.2900	2.4690		2.4693	4.2801
H13	3.3898	3.8675	3.3925	2.1459	1.0825	2.1457	4.6171	5.7179	4.6785	4.9501	4.2831	2.4693		2.4806
H14	2.1432	3.3912	3.8609	3.3842	2.1493	1.0848	2.6669	3.8718	2.3409	4.2704	4.9437	4.2801	2.4806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.800	C1	C2	H10	118.645
C1	C6	C5	120.193	C1	C6	H14	119.385
C1	C7	O8	124.953	C1	C7	H9	114.420
C2	C1	C6	119.988	C2	C1	C7	120.675
C2	C3	C4	120.011	C2	C3	H11	120.107
C3	C2	H10	121.555	C3	C4	C5	120.408
C3	C4	H12	119.781	C4	C3	H11	119.881
C4	C5	C6	119.599	C4	C5	H13	120.141
C5	C4	H12	119.811	C5	C6	H14	120.423
C6	C1	C7	119.337	C6	C5	H13	120.260
O8	C7	H9	120.627

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: HSEh1PBE/aug-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	1.091
2	C	-0.807
3	C	-0.411
4	C	-0.386
5	C	-0.396
6	C	-0.855
7	C	-0.109
8	O	-0.711
9	H	0.429
10	H	0.446
11	H	0.399
12	H	0.462
13	H	0.414
14	H	0.435

	x	y	z	Total
	2.299	-2.564	0.000	3.444
CHELPG
AIM
ESP

	x	y	z
x	14.042	-1.187	0.000
y	-1.187	16.716	0.000
z	0.000	0.000	7.343

<r²>	259.946
(<r²>)^1/2	16.123

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)