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	hartrees
Energy at 0K	-345.359404
Energy at 298.15K
HF Energy	-344.933992
Nuclear repulsion energy	321.025080

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'	3220	3220	9.23	231.81	0.14	0.24
2	A'	3214	3214	13.23	83.90	0.17	0.29
3	A'	3204	3204	13.02	87.26	0.75	0.86
4	A'	3193	3193	1.28	86.88	0.70	0.82
5	A'	3181	3181	4.93	48.61	0.44	0.61
6	A'	2915	2915	132.46	150.76	0.29	0.44
7	A'	1765	1765	210.50	73.03	0.36	0.53
8	A'	1649	1649	23.64	73.16	0.52	0.69
9	A'	1632	1632	12.59	10.31	0.52	0.68
10	A'	1526	1526	0.33	1.37	0.27	0.42
11	A'	1490	1490	12.80	1.78	0.23	0.38
12	A'	1427	1427	7.66	3.12	0.55	0.71
13	A'	1373	1373	4.59	0.89	0.74	0.85
14	A'	1341	1341	16.29	1.59	0.47	0.64
15	A'	1232	1232	58.07	24.29	0.26	0.41
16	A'	1192	1192	17.02	6.85	0.16	0.27
17	A'	1187	1187	2.72	6.77	0.67	0.80
18	A'	1103	1103	4.91	0.52	0.27	0.42
19	A'	1046	1046	1.92	9.29	0.09	0.17
20	A'	1016	1016	0.59	28.68	0.09	0.17
21	A'	840	840	32.85	10.19	0.15	0.27
22	A'	662	662	22.49	3.38	0.34	0.50
23	A'	629	629	0.50	5.56	0.75	0.86
24	A'	442	442	0.22	5.51	0.34	0.51
25	A'	221	221	7.51	0.68	0.54	0.70
26	A"	1031	1031	0.28	5.06	0.75	0.86
27	A"	979	979	0.04	0.03	0.75	0.86
28	A"	970	970	0.07	0.17	0.75	0.86
29	A"	927	927	1.23	0.17	0.75	0.86
30	A"	861	861	0.05	1.07	0.75	0.86
31	A"	748	748	72.37	0.25	0.75	0.86
32	A"	658	658	7.76	0.06	0.75	0.86
33	A"	459	459	7.15	0.22	0.75	0.86
34	A"	412	412	0.05	0.01	0.75	0.86
35	A"	238	238	7.96	1.18	0.75	0.86
36	A"	121	121	3.63	2.13	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.574
C2	-1.038	-0.367
C3	-0.740	-1.725
C4	0.593	-2.148
C5	1.629	-1.214
C6	1.332	0.147
C7	-0.308	2.023
O8	-1.427	2.490
H9	0.584	2.683
H10	-2.060	-0.010
H11	-1.539	-2.456
H12	0.822	-3.208
H13	2.661	-1.547
H14	2.130	0.883

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4008	2.4144	2.7859	2.4191	1.3984	1.4815	2.3889	2.1890	2.1417	3.3983	3.8697	3.4022	2.1519
C2	1.4008		1.3896	2.4149	2.7984	2.4246	2.4992	2.8835	3.4550	1.0833	2.1481	3.3951	3.8818	3.4051
C3	2.4144	1.3896		1.3987	2.4235	2.7917	3.7723	4.2701	4.6025	2.1640	1.0835	2.1539	3.4049	3.8771
C4	2.7859	2.4149	1.3987		1.3950	2.4111	4.2674	5.0588	4.8316	3.4078	2.1544	1.0838	2.1530	3.3983
C5	2.4191	2.7984	2.4235	1.3950		1.3934	3.7725	4.8021	4.0352	3.8814	3.4032	2.1506	1.0834	2.1560
C6	1.3984	2.4246	2.7917	2.4111	1.3934		2.4914	3.6190	2.6441	3.3958	3.8752	3.3931	2.1528	1.0854
C7	1.4815	2.4992	3.7723	4.2674	3.7725	2.4914		1.2123	1.1100	2.6844	4.6451	5.3512	4.6425	2.6907
O8	2.3889	2.8835	4.2701	5.0588	4.8021	3.6190	1.2123		2.0202	2.5793	4.9472	6.1252	5.7444	3.9023
H9	2.1890	3.4550	4.6025	4.8316	4.0352	2.6441	1.1100	2.0202		3.7750	5.5608	5.8957	4.7121	2.3726
H10	2.1417	1.0833	2.1640	3.4078	3.8814	3.3958	2.6844	2.5793	3.7750		2.5007	4.3050	4.9647	4.2842
H11	3.3983	2.1481	1.0835	2.1544	3.4032	3.8752	4.6451	4.9472	5.5608	2.5007		2.4780	4.2969	4.9606
H12	3.8697	3.3951	2.1539	1.0838	2.1506	3.3931	5.3512	6.1252	5.8957	4.3050	2.4780		2.4774	4.2943
H13	3.4022	3.8818	3.4049	2.1530	1.0834	2.1528	4.6425	5.7444	4.7121	4.9647	4.2969	2.4774		2.4870
H14	2.1519	3.4051	3.8771	3.3983	2.1560	1.0854	2.6907	3.9023	2.3726	4.2842	4.9606	4.2943	2.4870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.820	C1	C2	H10	118.558
C1	C6	C5	120.104	C1	C6	H14	119.545
C1	C7	O8	124.646	C1	C7	H9	114.520
C2	C1	C6	120.031	C2	C1	C7	120.211
C2	C3	C4	120.015	C2	C3	H11	120.079
C3	C2	H10	121.622	C3	C4	C5	120.337
C3	C4	H12	119.832	C4	C3	H11	119.906
C4	C5	C6	119.693	C4	C5	H13	120.097
C5	C4	H12	119.831	C5	C6	H14	120.351
C6	C1	C7	119.757	C6	C5	H13	120.210
O8	C7	H9	120.834

All results from a given calculation for C₆H₅CHO (benzaldehyde)

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

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)