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	hartrees
Energy at 0K	-345.597957
Energy at 298.15K
HF Energy	-345.597957
Nuclear repulsion energy	320.200902

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'	3214	3099	7.34	190.24	0.13	0.23
2	A'	3206	3092	13.99	144.47	0.14	0.25
3	A'	3196	3082	14.74	86.98	0.75	0.86
4	A'	3185	3071	1.30	90.40	0.69	0.82
5	A'	3175	3061	4.58	48.19	0.45	0.62
6	A'	2913	2809	115.48	143.50	0.33	0.49
7	A'	1774	1711	296.19	119.02	0.36	0.53
8	A'	1647	1588	34.14	104.18	0.57	0.72
9	A'	1630	1571	12.87	12.88	0.58	0.73
10	A'	1526	1471	1.23	1.16	0.56	0.72
11	A'	1489	1436	11.74	2.11	0.28	0.44
12	A'	1425	1374	5.98	2.62	0.45	0.62
13	A'	1366	1317	5.09	1.30	0.74	0.85
14	A'	1338	1290	16.88	1.16	0.38	0.55
15	A'	1227	1183	60.27	26.66	0.22	0.37
16	A'	1191	1148	23.94	9.92	0.11	0.20
17	A'	1186	1143	3.70	7.84	0.63	0.77
18	A'	1103	1064	4.94	0.78	0.12	0.22
19	A'	1045	1007	2.61	13.63	0.04	0.08
20	A'	1014	978	0.63	38.42	0.04	0.08
21	A'	838	808	32.00	14.01	0.07	0.12
22	A'	659	636	24.61	2.97	0.34	0.50
23	A'	628	606	0.39	5.99	0.75	0.85
24	A'	442	426	0.26	6.22	0.24	0.39
25	A'	219	211	8.05	0.75	0.49	0.66
26	A"	1030	994	1.39	2.66	0.75	0.86
27	A"	1013	976	0.05	0.16	0.75	0.86
28	A"	996	960	0.03	0.06	0.75	0.86
29	A"	942	908	1.45	0.74	0.75	0.86
30	A"	865	834	0.01	0.47	0.75	0.86
31	A"	759	732	59.53	0.53	0.75	0.86
32	A"	697	672	25.01	0.01	0.75	0.86
33	A"	463	446	6.73	0.19	0.75	0.86
34	A"	417	402	0.11	0.02	0.75	0.86
35	A"	236	228	8.28	1.10	0.75	0.86
36	A"	120	115	5.02	1.35	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.574
C2	-1.047	-0.363
C3	-0.757	-1.725
C4	0.575	-2.159
C5	1.621	-1.231
C6	1.332	0.135
C7	-0.285	2.027
O8	-1.400	2.519
H9	0.616	2.679
H10	-2.071	-0.002
H11	-1.564	-2.452
H12	0.797	-3.223
H13	2.652	-1.571
H14	2.138	0.865

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4050	2.4205	2.7932	2.4258	1.4026	1.4811	2.3968	2.1929	2.1492	3.4065	3.8795	3.4109	2.1575
C2	1.4050		1.3924	2.4203	2.8052	2.4303	2.5089	2.9040	3.4664	1.0855	2.1523	3.4027	3.8911	3.4133
C3	2.4205	1.3924		1.4017	2.4288	2.7971	3.7820	4.2928	4.6127	2.1664	1.0860	2.1586	3.4128	3.8847
C4	2.7932	2.4203	1.4017		1.3980	2.4155	4.2742	5.0786	4.8381	3.4139	2.1593	1.0863	2.1583	3.4042
C5	2.4258	2.8052	2.4288	1.3980		1.3959	3.7749	4.8157	4.0369	3.8905	3.4107	2.1552	1.0859	2.1592
C6	1.4026	2.4303	2.7971	2.4155	1.3959		2.4895	3.6264	2.6430	3.4053	3.8831	3.3997	2.1568	1.0877
C7	1.4811	2.5089	3.7820	4.2742	3.7749	2.4895		1.2185	1.1115	2.7029	4.6586	5.3605	4.6450	2.6872
O8	2.3968	2.9040	4.2928	5.0786	4.8157	3.6264	1.2185		2.0218	2.6091	4.9744	6.1481	5.7576	3.9053
H9	2.1929	3.4664	4.6127	4.8381	4.0369	2.6430	1.1115	2.0218		3.7949	5.5746	5.9042	4.7124	2.3676
H10	2.1492	1.0855	2.1664	3.4139	3.8905	3.4053	2.7029	2.6091	3.7949		2.5021	4.3124	4.9764	4.2967
H11	3.4065	2.1523	1.0860	2.1593	3.4107	3.8831	4.6586	4.9744	5.5746	2.5021		2.4836	4.3070	4.9708
H12	3.8795	3.4027	2.1586	1.0863	2.1552	3.3997	5.3605	6.1481	5.9042	4.3124	2.4836		2.4836	4.3022
H13	3.4109	3.8911	3.4128	2.1583	1.0859	2.1568	4.6450	5.7576	4.7124	4.9764	4.3070	2.4836		2.4900
H14	2.1575	3.4133	3.8847	3.4042	2.1592	1.0877	2.6872	3.9053	2.3676	4.2967	4.9708	4.3022	2.4900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.831	C1	C2	H10	118.741
C1	C6	C5	120.192	C1	C6	H14	119.543
C1	C7	O8	124.918	C1	C7	H9	114.767
C2	C1	C6	119.914	C2	C1	C7	120.729
C2	C3	C4	120.048	C2	C3	H11	120.042
C3	C2	H10	121.429	C3	C4	C5	120.347
C3	C4	H12	119.827	C4	C3	H11	119.910
C4	C5	C6	119.667	C4	C5	H13	120.148
C5	C4	H12	119.825	C5	C6	H14	120.265
C6	C1	C7	119.357	C6	C5	H13	120.185
O8	C7	H9	120.315

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B3LYP/6-31+G**

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	0.462
2	C	0.243
3	C	-0.150
4	C	-0.094
5	C	-0.099
6	C	-0.724
7	C	-0.053
8	O	-0.382
9	H	0.106
10	H	0.160
11	H	0.134
12	H	0.133
13	H	0.133
14	H	0.131

	x	y	z	Total
	2.420	-2.679	0.000	3.610
CHELPG
AIM
ESP

	x	y	z
x	13.983	-1.308	0.000
y	-1.308	16.539	0.000
z	0.000	0.000	6.777

<r²>	263.747
(<r²>)^1/2	16.240

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)