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	hartrees
Energy at 0K	-345.702962
Energy at 298.15K
HF Energy	-345.702962
Nuclear repulsion energy	321.732203

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'	3197	3093	7.53	214.95	0.10	0.19
2	A'	3190	3086	10.99	110.49	0.12	0.22
3	A'	3180	3077	11.41	79.40	0.75	0.86
4	A'	3169	3066	1.14	83.14	0.69	0.81
5	A'	3159	3057	3.53	42.88	0.41	0.58
6	A'	2885	2791	109.50	141.78	0.28	0.44
7	A'	1766	1708	286.10	112.49	0.35	0.52
8	A'	1639	1586	32.83	97.59	0.56	0.72
9	A'	1622	1570	12.19	12.22	0.57	0.73
10	A'	1525	1476	0.81	1.18	0.57	0.73
11	A'	1490	1441	12.16	2.39	0.28	0.44
12	A'	1422	1376	5.24	1.94	0.31	0.47
13	A'	1355	1311	5.45	1.41	0.69	0.81
14	A'	1337	1293	17.92	0.95	0.36	0.53
15	A'	1225	1185	55.04	25.78	0.21	0.35
16	A'	1189	1150	27.31	11.82	0.11	0.20
17	A'	1184	1146	2.85	6.90	0.68	0.81
18	A'	1102	1066	4.28	0.71	0.10	0.18
19	A'	1045	1011	3.01	10.30	0.04	0.07
20	A'	1021	988	0.75	42.98	0.04	0.08
21	A'	840	812	32.89	15.02	0.06	0.11
22	A'	663	641	23.85	2.60	0.28	0.44
23	A'	631	611	0.37	4.50	0.75	0.85
24	A'	443	428	0.29	6.10	0.19	0.32
25	A'	220	212	7.83	0.59	0.43	0.60
26	A"	1038	1004	1.11	1.26	0.75	0.86
27	A"	1024	991	0.14	0.14	0.75	0.86
28	A"	1008	975	0.01	0.08	0.75	0.86
29	A"	952	921	1.10	0.66	0.75	0.86
30	A"	873	844	0.01	0.45	0.75	0.86
31	A"	768	743	47.54	0.48	0.75	0.86
32	A"	707	684	27.10	0.01	0.75	0.86
33	A"	466	451	6.62	0.14	0.75	0.86
34	A"	417	403	0.10	0.01	0.75	0.86
35	A"	234	227	7.32	0.85	0.75	0.86
36	A"	115	112	4.96	1.29	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.570
C2	-1.042	-0.361
C3	-0.756	-1.716
C4	0.569	-2.150
C5	1.610	-1.229
C6	1.324	0.130
C7	-0.281	2.021
O8	-1.386	2.514
H9	0.621	2.665
H10	-2.062	-0.002
H11	-1.560	-2.440
H12	0.788	-3.210
H13	2.636	-1.569
H14	2.127	0.857

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3981	2.4086	2.7797	2.4143	1.3953	1.4774	2.3871	2.1844	2.1397	3.3907	3.8616	3.3952	2.1463
C2	1.3981		1.3848	2.4076	2.7904	2.4169	2.5007	2.8960	3.4531	1.0812	2.1421	3.3858	3.8717	3.3956
C3	2.4086	1.3848		1.3946	2.4159	2.7818	3.7672	4.2771	4.5925	2.1552	1.0815	2.1484	3.3958	3.8649
C4	2.7797	2.4076	1.3946		1.3903	2.4024	4.2570	5.0576	4.8155	3.3968	2.1488	1.0818	2.1474	3.3873
C5	2.4143	2.7904	2.4159	1.3903		1.3888	3.7599	4.7941	4.0172	3.8713	3.3936	2.1448	1.0813	2.1492
C6	1.3953	2.4169	2.7818	2.4024	1.3888		2.4803	3.6091	2.6302	3.3884	3.8633	3.3829	2.1471	1.0832
C7	1.4774	2.5007	3.7672	4.2570	3.7599	2.4803		1.2095	1.1085	2.6944	4.6404	5.3389	4.6261	2.6748
O8	2.3871	2.8960	4.2771	5.0576	4.7941	3.6091	1.2095		2.0122	2.6050	4.9572	6.1229	5.7315	3.8840
H9	2.1844	3.4531	4.5925	4.8155	4.0172	2.6302	1.1085	2.0122		3.7823	5.5511	5.8770	4.6892	2.3528
H10	2.1397	1.0812	2.1552	3.3968	3.8713	3.3884	2.6944	2.6050	3.7823		2.4894	4.2912	4.9527	4.2760
H11	3.3907	2.1421	1.0815	2.1488	3.3936	3.8633	4.6404	4.9572	5.5511	2.4894		2.4713	4.2859	4.9465
H12	3.8616	3.3858	2.1484	1.0818	2.1448	3.3829	5.3389	6.1229	5.8770	4.2912	2.4713		2.4714	4.2819
H13	3.3952	3.8717	3.3958	2.1474	1.0813	2.1471	4.6261	5.7315	4.6892	4.9527	4.2859	2.4714		2.4793
H14	2.1463	3.3956	3.8649	3.3873	2.1492	1.0832	2.6748	3.8840	2.3528	4.2760	4.9465	4.2819	2.4793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.882	C1	C2	H10	118.762
C1	C6	C5	120.265	C1	C6	H14	119.456
C1	C7	O8	125.058	C1	C7	H9	114.534
C2	C1	C6	119.813	C2	C1	C7	120.816
C2	C3	C4	120.050	C2	C3	H11	120.073
C3	C2	H10	121.356	C3	C4	C5	120.344
C3	C4	H12	119.817	C4	C3	H11	119.877
C4	C5	C6	119.646	C4	C5	H13	120.130
C5	C4	H12	119.839	C5	C6	H14	120.279
C6	C1	C7	119.371	C6	C5	H13	120.224
O8	C7	H9	120.408

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B3LYP/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	1.310
2	C	-0.764
3	C	-0.352
4	C	-0.330
5	C	-0.312
6	C	-0.841
7	C	-0.214
8	O	-0.717
9	H	0.416
10	H	0.364
11	H	0.333
12	H	0.405
13	H	0.349
14	H	0.354

	x	y	z	Total
	2.327	-2.615	0.000	3.501
CHELPG
AIM
ESP

	x	y	z
x	14.214	-1.228	0.000
y	-1.228	16.987	0.000
z	0.000	0.000	7.447

<r²>	261.591
(<r²>)^1/2	16.174

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)