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	hartrees
Energy at 0K	-345.374404
Energy at 298.15K
HF Energy	-345.374404
Nuclear repulsion energy	319.966402

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'	3154	3154	11.07	199.30	0.12	0.21
2	A'	3146	3146	21.60	122.20	0.14	0.24
3	A'	3135	3135	19.72	88.12	0.75	0.86
4	A'	3124	3124	1.29	85.54	0.69	0.82
5	A'	3112	3112	6.54	45.47	0.43	0.60
6	A'	2785	2785	154.18	123.77	0.31	0.47
7	A'	1740	1740	217.08	75.44	0.33	0.50
8	A'	1598	1598	27.71	74.59	0.52	0.68
9	A'	1582	1582	11.75	10.13	0.51	0.67
10	A'	1485	1485	0.96	0.77	0.30	0.46
11	A'	1452	1452	11.78	1.55	0.19	0.32
12	A'	1399	1399	7.48	3.79	0.63	0.78
13	A'	1349	1349	4.73	0.63	0.75	0.86
14	A'	1303	1303	15.39	1.31	0.50	0.67
15	A'	1202	1202	49.67	18.13	0.28	0.44
16	A'	1165	1165	12.68	5.54	0.27	0.43
17	A'	1162	1162	17.20	11.17	0.44	0.61
18	A'	1080	1080	4.47	0.83	0.24	0.39
19	A'	1024	1024	1.44	10.94	0.09	0.17
20	A'	995	995	0.52	24.83	0.09	0.16
21	A'	823	823	29.03	11.73	0.12	0.22
22	A'	648	648	19.39	2.86	0.36	0.53
23	A'	614	614	0.45	5.02	0.75	0.86
24	A'	433	433	0.27	6.74	0.32	0.49
25	A'	216	216	6.83	0.45	0.50	0.67
26	A"	1013	1013	0.18	5.09	0.75	0.86
27	A"	973	973	0.06	0.12	0.75	0.86
28	A"	946	946	0.15	0.03	0.75	0.86
29	A"	913	913	1.13	0.80	0.75	0.86
30	A"	847	847	0.03	4.17	0.75	0.86
31	A"	747	747	34.00	1.34	0.75	0.86
32	A"	689	689	18.07	0.14	0.75	0.86
33	A"	454	454	3.35	0.47	0.75	0.86
34	A"	404	404	0.11	0.01	0.75	0.86
35	A"	234	234	5.00	0.86	0.75	0.86
36	A"	120	120	3.21	2.42	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.576
C2	-1.044	-0.367
C3	-0.751	-1.728
C4	0.584	-2.158
C5	1.628	-1.225
C6	1.335	0.140
C7	-0.298	2.027
O8	-1.415	2.512
H9	0.615	2.677
H10	-2.070	-0.002
H11	-1.557	-2.460
H12	0.810	-3.223
H13	2.663	-1.563
H14	2.137	0.879

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4067	2.4231	2.7952	2.4275	1.4040	1.4820	2.3976	2.1897	2.1488	3.4120	3.8843	3.4154	2.1584
C2	1.4067		1.3926	2.4210	2.8069	2.4325	2.5076	2.9019	3.4669	1.0882	2.1555	3.4059	3.8955	3.4166
C3	2.4231	1.3926		1.4030	2.4317	2.8001	3.7826	4.2911	4.6122	2.1721	1.0889	2.1619	3.4179	3.8907
C4	2.7952	2.4210	1.4030		1.3996	2.4171	4.2772	5.0791	4.8350	3.4193	2.1626	1.0891	2.1616	3.4104
C5	2.4275	2.8069	2.4317	1.3996		1.3961	3.7800	4.8185	4.0316	3.8947	3.4161	2.1589	1.0887	2.1645
C6	1.4040	2.4325	2.8001	2.4171	1.3961		2.4958	3.6308	2.6373	3.4074	3.8889	3.4038	2.1598	1.0906
C7	1.4820	2.5076	3.7826	4.2772	3.7800	2.4958		1.2167	1.1210	2.6937	4.6609	5.3663	4.6541	2.6926
O8	2.3976	2.9019	4.2911	5.0791	4.8185	3.6308	1.2167		2.0363	2.5974	4.9739	6.1512	5.7644	3.9089
H9	2.1897	3.4669	4.6122	4.8350	4.0316	2.6373	1.1210	2.0363		3.7929	5.5779	5.9036	4.7090	2.3561
H10	2.1488	1.0882	2.1721	3.4193	3.8947	3.4074	2.6937	2.5974	3.7929		2.5113	4.3210	4.9833	4.2979
H11	3.4120	2.1555	1.0889	2.1626	3.4161	3.8889	4.6609	4.9739	5.5779	2.5113		2.4872	4.3140	4.9795
H12	3.8843	3.4059	2.1619	1.0891	2.1589	3.4038	5.3663	6.1512	5.9036	4.3210	2.4872		2.4873	4.3111
H13	3.4154	3.8955	3.4179	2.1616	1.0887	2.1598	4.6541	5.7644	4.7090	4.9833	4.3140	2.4873		2.4980
H14	2.1584	3.4166	3.8907	3.4104	2.1645	1.0906	2.6926	3.9089	2.3561	4.2979	4.9795	4.3111	2.4980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.901	C1	C2	H10	118.359
C1	C6	C5	120.201	C1	C6	H14	119.283
C1	C7	O8	125.062	C1	C7	H9	113.819
C2	C1	C6	119.865	C2	C1	C7	120.444
C2	C3	C4	119.992	C2	C3	H11	120.111
C3	C2	H10	121.740	C3	C4	C5	120.375
C3	C4	H12	119.809	C4	C3	H11	119.897
C4	C5	C6	119.667	C4	C5	H13	120.108
C5	C4	H12	119.816	C5	C6	H14	120.516
C6	C1	C7	119.691	C6	C5	H13	120.225
O8	C7	H9	121.120

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B97D3/6-31G(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	0.221
2	C	-0.176
3	C	-0.096
4	C	-0.107
5	C	-0.096
6	C	-0.196
7	C	0.094
8	O	-0.273
9	H	0.065
10	H	0.128
11	H	0.110
12	H	0.110
13	H	0.108
14	H	0.107

	x	y	z	Total
	2.076	-2.473	0.000	3.229
CHELPG
AIM
ESP

	x	y	z
x	13.033	-1.151	0.000
y	-1.151	15.937	0.000
z	0.000	0.000	4.819

<r²>	262.826
(<r²>)^1/2	16.212

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)