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	hartrees
Energy at 0K	-345.465619
Energy at 298.15K
HF Energy	-345.465619
Nuclear repulsion energy	320.494987

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'	3143	3102	11.34	233.21	0.11	0.19
2	A'	3136	3095	18.44	119.59	0.14	0.24
3	A'	3125	3085	16.47	89.85	0.75	0.86
4	A'	3113	3072	1.49	91.23	0.67	0.80
5	A'	3102	3062	5.12	41.39	0.40	0.57
6	A'	2792	2756	138.55	155.07	0.31	0.47
7	A'	1718	1696	273.63	109.79	0.36	0.53
8	A'	1597	1576	35.85	96.11	0.56	0.72
9	A'	1580	1559	12.32	11.69	0.54	0.71
10	A'	1487	1468	1.44	0.80	0.65	0.78
11	A'	1454	1435	12.29	2.71	0.26	0.42
12	A'	1393	1375	4.01	2.46	0.34	0.51
13	A'	1344	1327	4.43	0.85	0.74	0.85
14	A'	1312	1295	16.02	0.76	0.34	0.51
15	A'	1196	1180	46.14	19.47	0.23	0.37
16	A'	1167	1151	11.84	6.14	0.21	0.35
17	A'	1164	1149	30.90	15.55	0.26	0.42
18	A'	1081	1067	4.66	0.92	0.10	0.18
19	A'	1022	1009	1.59	22.57	0.04	0.08
20	A'	979	966	0.17	30.99	0.04	0.08
21	A'	818	807	30.97	13.91	0.06	0.12
22	A'	649	641	20.60	2.85	0.29	0.45
23	A'	616	608	0.33	4.79	0.74	0.85
24	A'	434	429	0.36	7.20	0.21	0.35
25	A'	218	215	7.07	0.55	0.42	0.59
26	A"	1002	989	1.14	1.31	0.75	0.86
27	A"	988	975	0.07	0.12	0.75	0.86
28	A"	974	961	0.01	0.06	0.75	0.86
29	A"	919	907	1.11	0.67	0.75	0.86
30	A"	843	832	0.01	0.46	0.75	0.86
31	A"	738	729	51.27	0.46	0.75	0.86
32	A"	674	665	20.60	0.01	0.75	0.86
33	A"	448	442	6.04	0.22	0.75	0.86
34	A"	402	397	0.10	0.01	0.75	0.86
35	A"	227	224	6.59	0.96	0.75	0.86
36	A"	113	111	4.07	1.36	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.573
C2	-1.049	-0.360
C3	-0.766	-1.721
C4	0.563	-2.160
C5	1.612	-1.238
C6	1.329	0.126
C7	-0.275	2.026
O8	-1.379	2.532
H9	0.643	2.663
H10	-2.072	0.006
H11	-1.576	-2.445
H12	0.780	-3.225
H13	2.641	-1.583
H14	2.136	0.856

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4039	2.4179	2.7904	2.4240	1.4015	1.4796	2.3962	2.1875	2.1477	3.4043	3.8770	3.4094	2.1543
C2	1.4039		1.3898	2.4169	2.8020	2.4271	2.5092	2.9109	3.4649	1.0857	2.1505	3.3992	3.8880	3.4091
C3	2.4179	1.3898		1.4003	2.4262	2.7928	3.7794	4.2967	4.6051	2.1644	1.0863	2.1573	3.4103	3.8807
C4	2.7904	2.4169	1.4003		1.3962	2.4113	4.2699	5.0786	4.8245	3.4109	2.1577	1.0866	2.1567	3.4016
C5	2.4240	2.8020	2.4262	1.3962		1.3935	3.7703	4.8123	4.0200	3.8874	3.4081	2.1539	1.0861	2.1588
C6	1.4015	2.4271	2.7928	2.4113	1.3935		2.4861	3.6221	2.6281	3.4022	3.8790	3.3960	2.1554	1.0880
C7	1.4796	2.5092	3.7794	4.2699	3.7703	2.4861		1.2149	1.1169	2.7043	4.6572	5.3564	4.6403	2.6792
O8	2.3962	2.9109	4.2967	5.0786	4.8123	3.6221	1.2149		2.0264	2.6195	4.9811	6.1487	5.7532	3.8938
H9	2.1875	3.4649	4.6051	4.8245	4.0200	2.6281	1.1169	2.0264		3.7990	5.5696	5.8901	4.6933	2.3440
H10	2.1477	1.0857	2.1644	3.4109	3.8874	3.4022	2.7043	2.6195	3.7990		2.5005	4.3092	4.9735	4.2922
H11	3.4043	2.1505	1.0863	2.1577	3.4081	3.8790	4.6572	4.9811	5.5696	2.5005		2.4814	4.3041	4.9670
H12	3.8770	3.3992	2.1573	1.0866	2.1539	3.3960	5.3564	6.1487	5.8901	4.3092	2.4814		2.4819	4.3004
H13	3.4094	3.8880	3.4103	2.1567	1.0861	2.1554	4.6403	5.7532	4.6933	4.9735	4.3041	2.4819		2.4912
H14	2.1543	3.4091	3.8807	3.4016	2.1588	1.0880	2.6792	3.8938	2.3440	4.2922	4.9670	4.3004	2.4912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.878	C1	C2	H10	118.681
C1	C6	C5	120.287	C1	C6	H14	119.307
C1	C7	O8	125.281	C1	C7	H9	114.077
C2	C1	C6	119.799	C2	C1	C7	120.941
C2	C3	C4	120.053	C2	C3	H11	120.077
C3	C2	H10	121.441	C3	C4	C5	120.360
C3	C4	H12	119.808	C4	C3	H11	119.870
C4	C5	C6	119.623	C4	C5	H13	120.132
C5	C4	H12	119.831	C5	C6	H14	120.406
C6	C1	C7	119.260	C6	C5	H13	120.246
O8	C7	H9	120.642

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.888
2	C	0.142
3	C	-0.081
4	C	-0.182
5	C	-0.123
6	C	-0.882
7	C	0.248
8	O	-0.628
9	H	0.086
10	H	0.119
11	H	0.104
12	H	0.102
13	H	0.104
14	H	0.100

	x	y	z	Total
	2.231	-2.696	0.000	3.500
CHELPG
AIM
ESP

	x	y	z
x	14.534	-1.276	0.000
y	-1.276	17.616	0.000
z	0.000	0.000	7.502

<r²>	263.193
(<r²>)^1/2	16.223

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)