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	hartrees
Energy at 0K	-345.384991
Energy at 298.15K	-345.377676
HF Energy	-345.596934
Nuclear repulsion energy	321.294462

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'	3205	3093	6.98	172.33	0.12	0.22
2	A'	3197	3085	14.37	124.88	0.12	0.22
3	A'	3187	3075	14.72	78.21	0.75	0.86
4	A'	3175	3063	1.44	83.50	0.70	0.82
5	A'	3164	3054	4.39	42.16	0.44	0.61
6	A'	2874	2773	125.23	113.29	0.30	0.46
7	A'	1799	1736	227.97	78.58	0.33	0.49
8	A'	1639	1582	25.59	74.65	0.52	0.68
9	A'	1623	1566	10.73	9.46	0.53	0.69
10	A'	1520	1467	0.40	1.06	0.29	0.45
11	A'	1485	1433	11.75	1.23	0.21	0.34
12	A'	1429	1379	9.93	3.51	0.69	0.82
13	A'	1354	1306	4.47	1.17	0.75	0.85
14	A'	1332	1285	17.00	1.39	0.44	0.61
15	A'	1228	1185	53.02	21.57	0.27	0.43
16	A'	1187	1146	19.49	7.34	0.16	0.27
17	A'	1184	1142	6.48	9.71	0.60	0.75
18	A'	1100	1062	3.95	0.78	0.23	0.38
19	A'	1044	1007	1.33	10.30	0.09	0.17
20	A'	1014	979	0.44	24.27	0.09	0.16
21	A'	839	810	30.86	10.71	0.13	0.23
22	A'	661	638	21.72	2.70	0.35	0.52
23	A'	626	604	0.48	4.99	0.75	0.86
24	A'	441	426	0.22	5.61	0.31	0.48
25	A'	219	211	7.45	0.47	0.51	0.67
26	A"	1047	1010	0.12	5.24	0.75	0.86
27	A"	1005	970	0.08	0.11	0.75	0.86
28	A"	976	942	0.19	0.03	0.75	0.86
29	A"	943	910	1.20	0.74	0.75	0.86
30	A"	876	845	0.03	3.89	0.75	0.86
31	A"	773	746	35.70	1.19	0.75	0.86
32	A"	710	685	17.07	0.13	0.75	0.86
33	A"	470	454	3.39	0.37	0.75	0.86
34	A"	418	404	0.11	0.01	0.75	0.86
35	A"	241	233	5.52	0.88	0.75	0.86
36	A"	124	120	3.91	2.26	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.574
C2	-1.038	-0.366
C3	-0.743	-1.722
C4	0.588	-2.147
C5	1.625	-1.216
C6	1.330	0.143
C7	-0.304	2.021
O8	-1.417	2.494
H9	0.597	2.677
H10	-2.061	-0.006
H11	-1.545	-2.453
H12	0.815	-3.209
H13	2.657	-1.551
H14	2.129	0.879

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4004	2.4132	2.7836	2.4174	1.3975	1.4791	2.3863	2.1864	2.1407	3.3984	3.8689	3.4015	2.1504
C2	1.4004		1.3875	2.4112	2.7950	2.4218	2.4981	2.8854	3.4547	1.0844	2.1475	3.3927	3.8797	3.4029
C3	2.4132	1.3875		1.3971	2.4213	2.7885	3.7692	4.2697	4.5988	2.1635	1.0849	2.1533	3.4041	3.8751
C4	2.7836	2.4112	1.3971		1.3935	2.4075	4.2627	5.0555	4.8243	3.4056	2.1544	1.0853	2.1532	3.3965
C5	2.4174	2.7950	2.4213	1.3935		1.3912	3.7684	4.7975	4.0269	3.8790	3.4024	2.1503	1.0847	2.1557
C6	1.3975	2.4218	2.7885	2.4075	1.3912		2.4889	3.6150	2.6378	3.3936	3.8735	3.3908	2.1518	1.0866
C7	1.4791	2.4981	3.7692	4.2627	3.7684	2.4889		1.2092	1.1138	2.6829	4.6435	5.3480	4.6392	2.6867
O8	2.3863	2.8854	4.2697	5.0555	4.7975	3.6150	1.2092		2.0215	2.5818	4.9490	6.1235	5.7403	3.8954
H9	2.1864	3.4547	4.5988	4.8243	4.0269	2.6378	1.1138	2.0215		3.7764	5.5594	5.8896	4.7030	2.3617
H10	2.1407	1.0844	2.1635	3.4056	3.8790	3.3936	2.6829	2.5818	3.7764		2.5009	4.3040	4.9637	4.2819
H11	3.3984	2.1475	1.0849	2.1544	3.4024	3.8735	4.6435	4.9490	5.5594	2.5009		2.4777	4.2973	4.9601
H12	3.8689	3.3927	2.1533	1.0853	2.1503	3.3908	5.3480	6.1235	5.8896	4.3040	2.4777		2.4778	4.2939
H13	3.4015	3.8797	3.4041	2.1532	1.0847	2.1518	4.6392	5.7403	4.7030	4.9637	4.2973	2.4778		2.4871
H14	2.1504	3.4029	3.8751	3.3965	2.1557	1.0866	2.6867	3.8954	2.3617	4.2819	4.9601	4.2939	2.4871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.880	C1	C2	H10	118.649
C1	C6	C5	120.188	C1	C6	H14	119.544
C1	C7	O8	124.852	C1	C7	H9	113.907
C2	C1	C6	119.942	C2	C1	C7	120.234
C2	C3	C4	119.990	C2	C3	H11	120.060
C3	C2	H10	121.471	C3	C4	C5	120.342
C3	C4	H12	119.802	C4	C3	H11	119.950
C4	C5	C6	119.658	C4	C5	H13	120.182
C5	C4	H12	119.856	C5	C6	H14	120.268
C6	C1	C7	119.824	C6	C5	H13	120.160
O8	C7	H9	121.242

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: G4

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	0.223
2	C	-0.178
3	C	-0.093
4	C	-0.107
5	C	-0.094
6	C	-0.195
7	C	0.088
8	O	-0.267
9	H	0.070
10	H	0.127
11	H	0.107
12	H	0.108
13	H	0.106
14	H	0.105

	x	y	z	Total
	2.150	-2.391	0.000	3.216
CHELPG
AIM
ESP

<r²>	261.028
(<r²>)^1/2	16.156

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: G4

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)