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	hartrees
Energy at 0K	-345.442947
Energy at 298.15K
HF Energy	-344.971263
Nuclear repulsion energy	322.103609

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'	3226	3083	8.84	246.43	0.13	0.23
2	A'	3219	3077	10.50	74.22	0.16	0.28
3	A'	3208	3066	10.64	80.04	0.75	0.86
4	A'	3195	3054	1.43	86.97	0.69	0.82
5	A'	3185	3044	3.42	39.88	0.45	0.62
6	A'	2920	2791	116.50	143.87	0.27	0.43
7	A'	1759	1682	216.75	81.82	0.35	0.52
8	A'	1651	1578	26.03	77.42	0.53	0.69
9	A'	1634	1562	12.61	10.37	0.51	0.68
10	A'	1533	1465	0.38	1.43	0.36	0.53
11	A'	1496	1429	13.04	2.33	0.23	0.38
12	A'	1430	1367	5.38	2.81	0.35	0.52
13	A'	1379	1318	4.44	0.93	0.75	0.86
14	A'	1348	1289	16.88	1.44	0.45	0.62
15	A'	1237	1183	56.42	25.24	0.25	0.41
16	A'	1197	1144	18.25	7.62	0.14	0.24
17	A'	1193	1140	3.13	6.75	0.66	0.79
18	A'	1107	1058	4.38	0.55	0.22	0.37
19	A'	1050	1003	2.35	7.33	0.09	0.17
20	A'	1024	979	0.66	33.80	0.08	0.14
21	A'	845	807	32.92	11.01	0.13	0.23
22	A'	664	635	21.81	3.29	0.30	0.46
23	A'	630	602	0.50	5.14	0.75	0.86
24	A'	444	424	0.31	5.38	0.30	0.46
25	A'	220	210	7.65	0.63	0.50	0.67
26	A"	1046	1000	1.07	3.26	0.75	0.86
27	A"	1022	977	0.00	0.12	0.75	0.86
28	A"	1006	962	0.02	0.13	0.75	0.86
29	A"	955	913	1.35	0.19	0.75	0.86
30	A"	878	839	0.02	0.42	0.75	0.86
31	A"	774	740	47.11	0.09	0.75	0.86
32	A"	714	683	26.69	0.06	0.75	0.86
33	A"	472	451	6.79	0.18	0.75	0.86
34	A"	421	402	0.07	0.00	0.75	0.86
35	A"	239	229	7.29	0.99	0.75	0.86
36	A"	119	114	4.32	1.84	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.570
C2	-1.038	-0.363
C3	-0.747	-1.717
C4	0.579	-2.145
C5	1.616	-1.219
C6	1.324	0.138
C7	-0.292	2.016
O8	-1.403	2.498
H9	0.603	2.665
H10	-2.055	-0.004
H11	-1.546	-2.442
H12	0.803	-3.201
H13	2.641	-1.554
H14	2.121	0.869

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3956	2.4054	2.7758	2.4108	1.3929	1.4750	2.3844	2.1799	2.1342	3.3853	3.8551	3.3897	2.1423
C2	1.3956		1.3844	2.4062	2.7885	2.4148	2.4930	2.8840	3.4438	1.0789	2.1398	3.3823	3.8674	3.3908
C3	2.4054	1.3844		1.3938	2.4148	2.7805	3.7600	4.2651	4.5846	2.1549	1.0790	2.1457	3.3923	3.8614
C4	2.7758	2.4062	1.3938		1.3898	2.4015	4.2507	5.0480	4.8096	3.3946	2.1462	1.0794	2.1448	3.3848
C5	2.4108	2.7885	2.4148	1.3898		1.3883	3.7554	4.7885	4.0139	3.8671	3.3903	2.1421	1.0789	2.1478
C6	1.3929	2.4148	2.7805	2.4015	1.3883		2.4772	3.6064	2.6276	3.3828	3.8595	3.3795	2.1448	1.0810
C7	1.4750	2.4930	3.7600	4.2507	3.7554	2.4772		1.2114	1.1052	2.6817	4.6305	5.3300	4.6206	2.6720
O8	2.3844	2.8840	4.2651	5.0480	4.7885	3.6064	1.2114		2.0129	2.5857	4.9414	6.1105	5.7253	3.8829
H9	2.1799	3.4438	4.5846	4.8096	4.0139	2.6276	1.1052	2.0129		3.7671	5.5402	5.8690	4.6860	2.3523
H10	2.1342	1.0789	2.1549	3.3946	3.8671	3.3828	2.6817	2.5857	3.7671		2.4899	4.2878	4.9460	4.2671
H11	3.3853	2.1398	1.0790	2.1462	3.3903	3.8595	4.6305	4.9414	5.5402	2.4899		2.4684	4.2805	4.9404
H12	3.8551	3.3823	2.1457	1.0794	2.1421	3.3795	5.3300	6.1105	5.8690	4.2878	2.4684		2.4681	4.2776
H13	3.3897	3.8674	3.3923	2.1448	1.0789	2.1448	4.6206	5.7253	4.6860	4.9460	4.2805	2.4681		2.4781
H14	2.1423	3.3908	3.8614	3.3848	2.1478	1.0810	2.6720	3.8829	2.3523	4.2671	4.9404	4.2776	2.4781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.826	C1	C2	H10	118.631
C1	C6	C5	120.179	C1	C6	H14	119.453
C1	C7	O8	124.855	C1	C7	H9	114.556
C2	C1	C6	119.994	C2	C1	C7	120.544
C2	C3	C4	120.017	C2	C3	H11	120.089
C3	C2	H10	121.543	C3	C4	C5	120.346
C3	C4	H12	119.825	C4	C3	H11	119.894
C4	C5	C6	119.638	C4	C5	H13	120.121
C5	C4	H12	119.828	C5	C6	H14	120.368
C6	C1	C7	119.462	C6	C5	H13	120.241
O8	C7	H9	120.589

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B2PLYP=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)