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	hartrees
Energy at 0K	-345.502728
Energy at 298.15K
HF Energy	-345.502728
Nuclear repulsion energy	321.990707

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'	3237	3237	9.58	246.05	0.13	0.23
2	A'	3232	3232	11.10	39.34	0.23	0.38
3	A'	3223	3223	8.95	80.21	0.75	0.86
4	A'	3211	3211	1.40	70.43	0.74	0.85
5	A'	3198	3198	5.00	52.34	0.41	0.58
6	A'	2967	2967	111.58	126.87	0.29	0.45
7	A'	1857	1857	264.68	73.71	0.36	0.53
8	A'	1683	1683	21.12	66.45	0.53	0.69
9	A'	1667	1667	8.67	6.98	0.56	0.72
10	A'	1544	1544	0.25	1.33	0.30	0.46
11	A'	1505	1505	10.85	0.85	0.24	0.39
12	A'	1440	1440	14.28	3.15	0.74	0.85
13	A'	1354	1354	6.52	1.34	0.69	0.82
14	A'	1337	1337	14.59	1.32	0.40	0.57
15	A'	1240	1240	56.78	25.28	0.25	0.39
16	A'	1197	1197	16.83	7.63	0.19	0.32
17	A'	1185	1185	0.80	5.62	0.75	0.86
18	A'	1113	1113	4.94	0.44	0.21	0.34
19	A'	1058	1058	1.80	13.28	0.09	0.17
20	A'	1022	1022	0.18	22.91	0.09	0.16
21	A'	846	846	34.87	9.46	0.17	0.29
22	A'	664	664	25.59	3.09	0.35	0.52
23	A'	630	630	0.46	6.08	0.75	0.86
24	A'	445	445	0.17	5.03	0.36	0.53
25	A'	226	226	7.97	0.69	0.54	0.70
26	A"	1048	1048	0.79	5.29	0.75	0.86
27	A"	1026	1026	0.00	0.18	0.75	0.86
28	A"	1004	1004	0.11	0.10	0.75	0.86
29	A"	950	950	1.54	0.15	0.75	0.86
30	A"	876	876	0.04	0.78	0.75	0.86
31	A"	767	767	59.44	0.20	0.75	0.86
32	A"	709	709	32.72	0.07	0.75	0.86
33	A"	466	466	8.56	0.18	0.75	0.86
34	A"	417	417	0.03	0.01	0.75	0.86
35	A"	240	240	9.53	1.21	0.75	0.86
36	A"	121	121	4.11	2.02	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.571
C2	-1.033	-0.368
C3	-0.732	-1.721
C4	0.598	-2.139
C5	1.630	-1.205
C6	1.328	0.152
C7	-0.316	2.020
O8	-1.430	2.471
H9	0.565	2.693
H10	-2.057	-0.013
H11	-1.530	-2.455
H12	0.831	-3.198
H13	2.662	-1.535
H14	2.125	0.890

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3956	2.4058	2.7746	2.4103	1.3929	1.4831	2.3783	2.1966	2.1382	3.3905	3.8590	3.3943	2.1488
C2	1.3956		1.3860	2.4075	2.7909	2.4177	2.4928	2.8663	3.4531	1.0843	2.1454	3.3883	3.8747	3.3991
C3	2.4058	1.3860		1.3947	2.4175	2.7845	3.7637	4.2494	4.6011	2.1620	1.0839	2.1503	3.3993	3.8707
C4	2.7746	2.4075	1.3947		1.3908	2.4038	4.2577	5.0360	4.8323	3.4018	2.1517	1.0844	2.1499	3.3918
C5	2.4103	2.7909	2.4175	1.3908		1.3900	3.7666	4.7830	4.0417	3.8749	3.3977	2.1467	1.0838	2.1533
C6	1.3929	2.4177	2.7845	2.4038	1.3900		2.4889	3.6041	2.6542	3.3895	3.8684	3.3863	2.1504	1.0862
C7	1.4831	2.4928	3.7637	4.2577	3.7666	2.4889		1.2019	1.1091	2.6758	4.6363	5.3421	4.6377	2.6899
O8	2.3783	2.8663	4.2494	5.0360	4.7830	3.6041	1.2019		2.0075	2.5609	4.9266	6.1028	5.7267	3.8909
H9	2.1966	3.4531	4.6011	4.8323	4.0417	2.6542	1.1091	2.0075		3.7677	5.5582	5.8974	4.7204	2.3847
H10	2.1382	1.0843	2.1620	3.4018	3.8749	3.3895	2.6758	2.5609	3.7677		2.4987	4.2995	4.9587	4.2783
H11	3.3905	2.1454	1.0839	2.1517	3.3977	3.8684	4.6363	4.9266	5.5582	2.4987		2.4747	4.2915	4.9546
H12	3.8590	3.3883	2.1503	1.0844	2.1467	3.3863	5.3421	6.1028	5.8974	4.2995	2.4747		2.4734	4.2880
H13	3.3943	3.8747	3.3993	2.1499	1.0838	2.1504	4.6377	5.7267	4.7204	4.9587	4.2915	2.4734		2.4842
H14	2.1488	3.3991	3.8707	3.3918	2.1533	1.0862	2.6899	3.8909	2.3847	4.2783	4.9546	4.2880	2.4842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.745	C1	C2	H10	118.595
C1	C6	C5	120.022	C1	C6	H14	119.654
C1	C7	O8	124.353	C1	C7	H9	115.096
C2	C1	C6	120.226	C2	C1	C7	119.949
C2	C3	C4	119.945	C2	C3	H11	120.099
C3	C2	H10	121.660	C3	C4	C5	120.428
C3	C4	H12	119.791	C4	C3	H11	119.955
C4	C5	C6	119.634	C4	C5	H13	120.126
C5	C4	H12	119.781	C5	C6	H14	120.323
C6	C1	C7	119.825	C6	C5	H13	120.241
O8	C7	H9	120.551

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: M06-2X/6-311G*

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	-0.144
2	C	-0.163
3	C	-0.231
4	C	-0.199
5	C	-0.232
6	C	-0.203
7	C	0.123
8	O	-0.315
9	H	0.181
10	H	0.253
11	H	0.232
12	H	0.231
13	H	0.230
14	H	0.237

	x	y	z	Total
	2.273	-2.236	0.000	3.189
CHELPG
AIM
ESP

	x	y	z
x	12.730	-1.009	0.000
y	-1.009	14.639	0.000
z	0.000	0.000	4.782

<r²>	260.341
(<r²>)^1/2	16.135

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)