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	hartrees
Energy at 0K	-345.338782
Energy at 298.15K
HF Energy	-344.923579
Nuclear repulsion energy	320.977565

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'	3223	3223	9.85	196.71	0.14	0.25
2	A'	3216	3216	19.36	112.95	0.15	0.26
3	A'	3206	3206	18.52	84.72	0.75	0.86
4	A'	3194	3194	1.84	88.42	0.70	0.82
5	A'	3183	3183	6.17	47.45	0.46	0.63
6	A'	2924	2924	139.03	148.35	0.29	0.45
7	A'	1767	1767	213.19	74.39	0.36	0.53
8	A'	1654	1654	24.25	73.40	0.52	0.68
9	A'	1637	1637	12.70	9.90	0.52	0.68
10	A'	1535	1535	0.15	1.34	0.27	0.42
11	A'	1497	1497	13.25	1.73	0.23	0.37
12	A'	1435	1435	8.08	3.23	0.60	0.75
13	A'	1378	1378	4.18	0.91	0.74	0.85
14	A'	1349	1349	16.98	1.58	0.46	0.63
15	A'	1235	1235	57.33	22.80	0.26	0.41
16	A'	1201	1201	20.38	7.65	0.15	0.26
17	A'	1195	1195	2.21	6.46	0.69	0.82
18	A'	1108	1108	4.86	0.47	0.29	0.45
19	A'	1049	1049	2.02	8.49	0.10	0.18
20	A'	1018	1018	0.66	28.80	0.09	0.17
21	A'	842	842	32.55	10.16	0.16	0.27
22	A'	664	664	22.81	3.36	0.34	0.50
23	A'	631	631	0.47	5.61	0.75	0.86
24	A'	443	443	0.23	5.56	0.35	0.51
25	A'	222	222	7.51	0.67	0.54	0.70
26	A"	1027	1027	0.41	5.49	0.75	0.86
27	A"	960	960	0.09	0.06	0.75	0.86
28	A"	950	950	0.14	0.12	0.75	0.86
29	A"	915	915	1.28	0.22	0.75	0.86
30	A"	854	854	0.08	1.23	0.75	0.86
31	A"	745	745	79.26	0.25	0.75	0.86
32	A"	661	661	9.24	0.07	0.75	0.86
33	A"	459	459	7.34	0.23	0.75	0.86
34	A"	413	413	0.04	0.01	0.75	0.86
35	A"	238	238	8.37	1.21	0.75	0.86
36	A"	122	122	3.61	2.16	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.574
C2	-1.037	-0.368
C3	-0.738	-1.725
C4	0.595	-2.148
C5	1.630	-1.213
C6	1.332	0.148
C7	-0.310	2.022
O8	-1.429	2.489
H9	0.577	2.689
H10	-2.061	-0.013
H11	-1.538	-2.457
H12	0.825	-3.208
H13	2.663	-1.545
H14	2.132	0.883

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4009	2.4149	2.7865	2.4194	1.3986	1.4810	2.3896	2.1922	2.1430	3.3992	3.8710	3.4030	2.1539
C2	1.4009		1.3897	2.4150	2.7982	2.4245	2.4984	2.8841	3.4569	1.0839	2.1485	3.3959	3.8823	3.4065
C3	2.4149	1.3897		1.3987	2.4235	2.7919	3.7719	4.2708	4.6060	2.1636	1.0842	2.1545	3.4056	3.8780
C4	2.7865	2.4150	1.3987		1.3951	2.4114	4.2675	5.0600	4.8371	3.4078	2.1553	1.0846	2.1538	3.3983
C5	2.4194	2.7982	2.4235	1.3951		1.3935	3.7729	4.8032	4.0418	3.8818	3.4040	2.1513	1.0841	2.1553
C6	1.3986	2.4245	2.7919	2.4114	1.3935		2.4920	3.6202	2.6507	3.3969	3.8761	3.3941	2.1533	1.0861
C7	1.4810	2.4984	3.7719	4.2675	3.7729	2.4920		1.2125	1.1099	2.6849	4.6448	5.3521	4.6436	2.6944
O8	2.3896	2.8841	4.2708	5.0600	4.8032	3.6202	1.2125		2.0162	2.5811	4.9479	6.1270	5.7462	3.9062
H9	2.1922	3.4569	4.6060	4.8371	4.0418	2.6507	1.1099	2.0162		3.7765	5.5640	5.9021	4.7196	2.3827
H10	2.1430	1.0839	2.1636	3.4078	3.8818	3.3969	2.6849	2.5811	3.7765		2.4995	4.3054	4.9659	4.2873
H11	3.3992	2.1485	1.0842	2.1553	3.4040	3.8761	4.6448	4.9479	5.5640	2.4995		2.4793	4.2986	4.9622
H12	3.8710	3.3959	2.1545	1.0846	2.1513	3.3941	5.3521	6.1270	5.9021	4.3054	2.4793		2.4785	4.2946
H13	3.4030	3.8823	3.4056	2.1538	1.0841	2.1533	4.6436	5.7462	4.7196	4.9659	4.2986	2.4785		2.4854
H14	2.1539	3.4065	3.8780	3.3983	2.1553	1.0861	2.6944	3.9062	2.3827	4.2873	4.9622	4.2946	2.4854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.845	C1	C2	H10	118.631
C1	C6	C5	120.110	C1	C6	H14	119.665
C1	C7	O8	124.741	C1	C7	H9	114.831
C2	C1	C6	120.002	C2	C1	C7	120.174
C2	C3	C4	120.011	C2	C3	H11	120.057
C3	C2	H10	121.524	C3	C4	C5	120.326
C3	C4	H12	119.836	C4	C3	H11	119.932
C4	C5	C6	119.706	C4	C5	H13	120.104
C5	C4	H12	119.838	C5	C6	H14	120.225
C6	C1	C7	119.824	C6	C5	H13	120.189
O8	C7	H9	120.429

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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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All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)