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	hartrees
Energy at 0K	-345.462703
Energy at 298.15K
HF Energy	-345.462703
Nuclear repulsion energy	321.675841

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'	3214	3090	7.76	202.08	0.12	0.21
2	A'	3207	3083	11.84	94.83	0.14	0.24
3	A'	3197	3074	11.88	79.85	0.75	0.86
4	A'	3185	3062	1.16	79.54	0.71	0.83
5	A'	3174	3051	4.18	44.20	0.42	0.59
6	A'	2884	2773	125.62	117.21	0.30	0.46
7	A'	1813	1743	231.03	79.32	0.33	0.50
8	A'	1652	1588	25.79	73.02	0.52	0.68
9	A'	1636	1573	10.44	8.57	0.52	0.69
10	A'	1521	1462	0.58	1.21	0.28	0.44
11	A'	1485	1428	12.89	1.14	0.23	0.37
12	A'	1424	1369	10.09	3.63	0.70	0.82
13	A'	1373	1320	5.54	0.98	0.72	0.84
14	A'	1327	1276	15.91	1.59	0.45	0.62
15	A'	1232	1184	56.86	22.95	0.25	0.41
16	A'	1184	1138	16.84	6.71	0.18	0.30
17	A'	1180	1135	4.41	8.69	0.64	0.78
18	A'	1101	1058	5.18	0.88	0.20	0.33
19	A'	1047	1007	1.68	12.94	0.09	0.16
20	A'	1013	974	0.23	21.41	0.08	0.15
21	A'	841	808	30.89	9.99	0.13	0.23
22	A'	659	633	21.49	2.80	0.35	0.52
23	A'	621	597	0.58	4.87	0.75	0.86
24	A'	439	422	0.23	5.48	0.32	0.49
25	A'	214	205	7.64	0.47	0.50	0.66
26	A"	1045	1005	0.25	5.06	0.75	0.86
27	A"	1009	970	0.03	0.10	0.75	0.86
28	A"	982	944	0.13	0.02	0.75	0.86
29	A"	944	907	1.29	0.64	0.75	0.86
30	A"	874	841	0.03	3.42	0.75	0.86
31	A"	771	741	38.23	1.05	0.75	0.86
32	A"	710	682	20.12	0.12	0.75	0.86
33	A"	466	448	4.00	0.36	0.75	0.86
34	A"	415	399	0.11	0.01	0.75	0.86
35	A"	239	229	5.93	0.87	0.75	0.86
36	A"	123	118	3.85	2.23	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.572
C2	-1.037	-0.366
C3	-0.742	-1.720
C4	0.587	-2.144
C5	1.623	-1.214
C6	1.328	0.144
C7	-0.304	2.018
O8	-1.416	2.489
H9	0.596	2.675
H10	-2.060	-0.004
H11	-1.544	-2.452
H12	0.815	-3.206
H13	2.656	-1.549
H14	2.127	0.881

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3982	2.4095	2.7790	2.4139	1.3956	1.4772	2.3827	2.1859	2.1392	3.3955	3.8650	3.3990	2.1496
C2	1.3982		1.3859	2.4081	2.7920	2.4190	2.4940	2.8796	3.4518	1.0853	2.1469	3.3903	3.8774	3.4008
C3	2.4095	1.3859		1.3953	2.4187	2.7853	3.7636	4.2624	4.5945	2.1636	1.0857	2.1522	3.4021	3.8728
C4	2.7790	2.4081	1.3953		1.3918	2.4043	4.2562	5.0472	4.8192	3.4039	2.1533	1.0860	2.1522	3.3944
C5	2.4139	2.7920	2.4187	1.3918		1.3895	3.7630	4.7904	4.0229	3.8769	3.4003	2.1492	1.0855	2.1551
C6	1.3956	2.4190	2.7853	2.4043	1.3895		2.4852	3.6096	2.6354	3.3913	3.8710	3.3884	2.1512	1.0875
C7	1.4772	2.4940	3.7636	4.2562	3.7630	2.4852		1.2077	1.1144	2.6785	4.6388	5.3422	4.6349	2.6837
O8	2.3827	2.8796	4.2624	5.0472	4.7904	3.6096	1.2077		2.0208	2.5748	4.9423	6.1159	5.7343	3.8908
H9	2.1859	3.4518	4.5945	4.8192	4.0229	2.6354	1.1144	2.0208		3.7730	5.5560	5.8851	4.6997	2.3587
H10	2.1392	1.0853	2.1636	3.4039	3.8769	3.3913	2.6785	2.5748	3.7730		2.5015	4.3030	4.9624	4.2799
H11	3.3955	2.1469	1.0857	2.1533	3.4003	3.8710	4.6388	4.9423	5.5560	2.5015		2.4764	4.2956	4.9585
H12	3.8650	3.3903	2.1522	1.0860	2.1492	3.3884	5.3422	6.1159	5.8851	4.3030	2.4764		2.4764	4.2923
H13	3.3990	3.8774	3.4021	2.1522	1.0855	2.1512	4.6349	5.7343	4.6997	4.9624	4.2956	2.4764		2.4870
H14	2.1496	3.4008	3.8728	3.3944	2.1551	1.0875	2.6837	3.8908	2.3587	4.2799	4.9585	4.2923	2.4870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.866	C1	C2	H10	118.397
C1	C6	C5	120.158	C1	C6	H14	119.405
C1	C7	O8	124.802	C1	C7	H9	114.282
C2	C1	C6	119.963	C2	C1	C7	120.280
C2	C3	C4	119.961	C2	C3	H11	120.113
C3	C2	H10	121.736	C3	C4	C5	120.412
C3	C4	H12	119.787	C4	C3	H11	119.927
C4	C5	C6	119.640	C4	C5	H13	120.128
C5	C4	H12	119.802	C5	C6	H14	120.438
C6	C1	C7	119.757	C6	C5	H13	120.231
O8	C7	H9	120.916

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B3PW91/6-31G(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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Number	Element	Mulliken
1	C	0.188
2	C	-0.196
3	C	-0.125
4	C	-0.133
5	C	-0.125
6	C	-0.217
7	C	0.102
8	O	-0.285
9	H	0.091
10	H	0.157
11	H	0.137
12	H	0.137
13	H	0.135
14	H	0.134

	x	y	z	Total
	2.155	-2.384	0.000	3.213
CHELPG
AIM
ESP

	x	y	z
x	12.705	-1.083	0.000
y	-1.083	15.251	0.000
z	0.000	0.000	4.793

<r²>	260.158
(<r²>)^1/2	16.129

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)