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	hartrees
Energy at 0K	-345.616361
Energy at 298.15K
HF Energy	-345.616361
Nuclear repulsion energy	319.957601

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'	3205	3110	7.01	203.03	0.11	0.19
2	A'	3197	3103	11.21	134.70	0.12	0.21
3	A'	3187	3093	12.47	80.47	0.75	0.86
4	A'	3176	3082	1.17	88.48	0.68	0.81
5	A'	3167	3074	3.34	43.17	0.43	0.60
6	A'	2897	2811	109.34	145.53	0.29	0.45
7	A'	1759	1707	284.33	114.78	0.36	0.53
8	A'	1641	1593	32.43	98.74	0.56	0.72
9	A'	1623	1575	14.46	13.88	0.55	0.71
10	A'	1508	1464	1.20	0.95	0.56	0.72
11	A'	1472	1428	12.67	2.58	0.30	0.46
12	A'	1406	1364	6.74	2.15	0.42	0.59
13	A'	1362	1322	5.78	1.23	0.74	0.85
14	A'	1323	1284	15.48	1.06	0.33	0.49
15	A'	1221	1185	60.07	29.71	0.20	0.33
16	A'	1179	1145	20.87	9.54	0.12	0.21
17	A'	1174	1139	2.16	6.85	0.69	0.82
18	A'	1096	1064	4.95	0.90	0.10	0.18
19	A'	1040	1009	2.49	19.20	0.04	0.08
20	A'	1008	978	0.42	34.18	0.04	0.08
21	A'	835	811	31.70	15.02	0.06	0.11
22	A'	657	638	23.68	2.78	0.30	0.46
23	A'	625	606	0.41	4.72	0.74	0.85
24	A'	441	428	0.23	6.46	0.20	0.33
25	A'	221	214	8.05	0.60	0.44	0.61
26	A"	1033	1003	1.07	1.39	0.75	0.86
27	A"	1012	982	0.07	0.13	0.75	0.86
28	A"	995	965	0.00	0.06	0.75	0.86
29	A"	940	912	1.31	0.60	0.75	0.86
30	A"	858	833	0.00	0.35	0.75	0.86
31	A"	763	740	35.82	0.36	0.75	0.86
32	A"	708	687	39.83	0.04	0.75	0.86
33	A"	473	459	7.46	0.16	0.75	0.86
34	A"	419	407	0.11	0.00	0.75	0.86
35	A"	240	233	7.45	0.86	0.75	0.86
36	A"	121	117	4.81	1.28	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.575
C2	-1.048	-0.362
C3	-0.759	-1.725
C4	0.574	-2.161
C5	1.621	-1.233
C6	1.332	0.134
C7	-0.285	2.030
O8	-1.398	2.521
H9	0.620	2.683
H10	-2.076	-0.001
H11	-1.569	-2.455
H12	0.796	-3.229
H13	2.656	-1.575
H14	2.141	0.867

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4060	2.4220	2.7953	2.4278	1.4032	1.4828	2.3960	2.1979	2.1544	3.4122	3.8861	3.4169	2.1612
C2	1.4060		1.3931	2.4221	2.8071	2.4314	2.5112	2.9045	3.4727	1.0897	2.1568	3.4085	3.8973	3.4181
C3	2.4220	1.3931		1.4027	2.4300	2.7981	3.7851	4.2940	4.6193	2.1698	1.0904	2.1632	3.4180	3.8898
C4	2.7953	2.4221	1.4027		1.3985	2.4167	4.2780	5.0802	4.8444	3.4191	2.1634	1.0908	2.1623	3.4091
C5	2.4278	2.8071	2.4300	1.3985		1.3969	3.7785	4.8168	4.0419	3.8966	3.4158	2.1596	1.0902	2.1632
C6	1.4032	2.4314	2.7981	2.4167	1.3969		2.4918	3.6262	2.6469	3.4108	3.8885	3.4053	2.1617	1.0918
C7	1.4828	2.5112	3.7851	4.2780	3.7785	2.4918		1.2164	1.1162	2.7080	4.6655	5.3688	4.6523	2.6906
O8	2.3960	2.9045	4.2940	5.0802	4.8168	3.6262	1.2164		2.0245	2.6115	4.9792	6.1541	5.7627	3.9066
H9	2.1979	3.4727	4.6193	4.8444	4.0419	2.6469	1.1162	2.0245		3.8046	5.5855	5.9148	4.7199	2.3694
H10	2.1544	1.0897	2.1698	3.4191	3.8966	3.4108	2.7080	2.6115	3.8046		2.5063	4.3208	4.9868	4.3058
H11	3.4122	2.1568	1.0904	2.1634	3.4158	3.8885	4.6655	4.9792	5.5855	2.5063		2.4884	4.3154	4.9802
H12	3.8861	3.4085	2.1632	1.0908	2.1596	3.4053	5.3688	6.1541	5.9148	4.3208	2.4884		2.4886	4.3109
H13	3.4169	3.8973	3.4180	2.1623	1.0902	2.1617	4.6523	5.7627	4.7199	4.9868	4.3154	2.4886		2.4954
H14	2.1612	3.4181	3.8898	3.4091	2.1632	1.0918	2.6906	3.9066	2.3694	4.3058	4.9802	4.3109	2.4954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.828	C1	C2	H10	118.819
C1	C6	C5	120.232	C1	C6	H14	119.529
C1	C7	O8	124.875	C1	C7	H9	114.754
C2	C1	C6	119.884	C2	C1	C7	120.733
C2	C3	C4	120.070	C2	C3	H11	120.055
C3	C2	H10	121.353	C3	C4	C5	120.335
C3	C4	H12	119.826	C4	C3	H11	119.875
C4	C5	C6	119.651	C4	C5	H13	120.134
C5	C4	H12	119.839	C5	C6	H14	120.240
C6	C1	C7	119.382	C6	C5	H13	120.216
O8	C7	H9	120.371

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B3LYP/aug-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	1.694
2	C	0.615
3	C	0.620
4	C	0.460
5	C	0.531
6	C	0.442
7	C	0.825
8	O	-0.566
9	H	-0.538
10	H	-0.924
11	H	-0.748
12	H	-0.729
13	H	-0.751
14	H	-0.931

	x	y	z	Total
	2.354	-2.625	0.000	3.526
CHELPG
AIM
ESP

	x	y	z
x	14.413	-1.259	0.000
y	-1.259	17.216	0.000
z	0.000	0.000	7.466

<r²>	264.083
(<r²>)^1/2	16.251

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)