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	hartrees
Energy at 0K	-345.399256
Energy at 298.15K
HF Energy	-345.399256
Nuclear repulsion energy	318.826815

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'	3153	3153	11.80	233.07	0.10	0.19
2	A'	3147	3147	20.22	129.32	0.13	0.23
3	A'	3136	3136	18.42	93.31	0.75	0.86
4	A'	3125	3125	1.31	92.54	0.67	0.80
5	A'	3114	3114	5.79	45.87	0.40	0.57
6	A'	2808	2808	140.18	162.56	0.30	0.47
7	A'	1705	1705	269.13	111.06	0.36	0.52
8	A'	1602	1602	37.75	101.27	0.56	0.71
9	A'	1583	1583	15.41	14.06	0.53	0.69
10	A'	1479	1479	1.98	0.63	0.67	0.80
11	A'	1444	1444	12.54	2.72	0.29	0.45
12	A'	1382	1382	3.94	3.07	0.42	0.59
13	A'	1357	1357	5.30	0.41	0.54	0.70
14	A'	1300	1300	14.72	0.93	0.31	0.47
15	A'	1198	1198	55.37	23.91	0.20	0.33
16	A'	1162	1162	20.98	8.61	0.11	0.20
17	A'	1158	1158	6.52	8.50	0.54	0.70
18	A'	1079	1079	4.97	0.85	0.12	0.21
19	A'	1022	1022	2.30	19.47	0.04	0.07
20	A'	991	991	0.55	36.18	0.04	0.08
21	A'	820	820	29.52	16.81	0.05	0.10
22	A'	645	645	20.98	2.87	0.30	0.46
23	A'	614	614	0.40	4.61	0.74	0.85
24	A'	433	433	0.29	7.63	0.21	0.35
25	A'	218	218	7.20	0.56	0.40	0.57
26	A"	998	998	1.28	1.59	0.75	0.86
27	A"	984	984	0.07	0.15	0.75	0.86
28	A"	970	970	0.00	0.06	0.75	0.86
29	A"	918	918	1.06	0.67	0.75	0.86
30	A"	841	841	0.00	0.29	0.75	0.86
31	A"	743	743	39.68	0.41	0.75	0.86
32	A"	685	685	32.06	0.03	0.75	0.86
33	A"	456	456	6.82	0.23	0.75	0.86
34	A"	406	406	0.07	0.01	0.75	0.86
35	A"	234	234	6.57	0.97	0.75	0.86
36	A"	116	116	3.92	1.47	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.577
C2	-1.054	-0.362
C3	-0.766	-1.730
C4	0.571	-2.170
C5	1.623	-1.240
C6	1.337	0.131
C7	-0.280	2.035
O8	-1.396	2.536
H9	0.638	2.681
H10	-2.083	0.004
H11	-1.579	-2.461
H12	0.791	-3.241
H13	2.660	-1.586
H14	2.148	0.866

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4113	2.4305	2.8050	2.4364	1.4089	1.4849	2.4059	2.1988	2.1606	3.4235	3.8986	3.4284	2.1676
C2	1.4113		1.3976	2.4305	2.8175	2.4410	2.5190	2.9187	3.4816	1.0925	2.1634	3.4193	3.9106	3.4295
C3	2.4305	1.3976		1.4078	2.4393	2.8084	3.7962	4.3126	4.6289	2.1770	1.0933	2.1701	3.4297	3.9031
C4	2.8050	2.4305	1.4078		1.4040	2.4251	4.2898	5.1005	4.8509	3.4305	2.1702	1.0936	2.1694	3.4211
C5	2.4364	2.8175	2.4393	1.4040		1.4012	3.7879	4.8350	4.0430	3.9097	3.4276	2.1668	1.0931	2.1708
C6	1.4089	2.4410	2.8084	2.4251	1.4012		2.4973	3.6400	2.6435	3.4223	3.9017	3.4161	2.1682	1.0947
C7	1.4849	2.5190	3.7962	4.2898	3.7879	2.4973		1.2233	1.1221	2.7164	4.6798	5.3834	4.6642	2.6945
O8	2.4059	2.9187	4.3126	5.1005	4.8350	3.6400	1.2233		2.0385	2.6246	5.0006	6.1774	5.7831	3.9175
H9	2.1988	3.4816	4.6289	4.8509	4.0430	2.6435	1.1221	2.0385		3.8173	5.5993	5.9237	4.7218	2.3608
H10	2.1606	1.0925	2.1770	3.4305	3.9097	3.4223	2.7164	2.6246	3.8173		2.5153	4.3347	5.0028	4.3184
H11	3.4235	2.1634	1.0933	2.1702	3.4276	3.9017	4.6798	5.0006	5.5993	2.5153		2.4959	4.3292	4.9964
H12	3.8986	3.4193	2.1701	1.0936	2.1668	3.4161	5.3834	6.1774	5.9237	4.3347	2.4959		2.4965	4.3254
H13	3.4284	3.9106	3.4297	2.1694	1.0931	2.1682	4.6642	5.7831	4.7218	5.0028	4.3292	2.4965		2.5050
H14	2.1676	3.4295	3.9031	3.4211	2.1708	1.0947	2.6945	3.9175	2.3608	4.3184	4.9964	4.3254	2.5050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.826	C1	C2	H10	118.741
C1	C6	C5	120.226	C1	C6	H14	119.413
C1	C7	O8	125.063	C1	C7	H9	114.282
C2	C1	C6	119.882	C2	C1	C7	120.838
C2	C3	C4	120.071	C2	C3	H11	120.073
C3	C2	H10	121.433	C3	C4	C5	120.346
C3	C4	H12	119.820	C4	C3	H11	119.856
C4	C5	C6	119.649	C4	C5	H13	120.114
C5	C4	H12	119.833	C5	C6	H14	120.361
C6	C1	C7	119.280	C6	C5	H13	120.237
O8	C7	H9	120.655

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B97D3/daug-cc-pVDZ

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	3.989
2	C	0.132
3	C	-0.068
4	C	1.955
5	C	0.908
6	C	0.411
7	C	0.483
8	O	-0.548
9	H	-1.221
10	H	-1.286
11	H	-1.142
12	H	-1.179
13	H	-1.184
14	H	-1.250

	x	y	z	Total
	2.251	-2.697	0.000	3.513
CHELPG
AIM
ESP

	x	y	z
x	14.847	-1.306	0.000
y	-1.306	18.001	0.000
z	0.000	0.000	7.695

<r²>	265.564
(<r²>)^1/2	16.296

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)