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	hartrees
Energy at 0K	-345.235790
Energy at 298.15K
HF Energy	-344.860719
Nuclear repulsion energy	320.876782

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'	3250	3250	8.61	194.40	0.11	0.20
2	A'	3243	3243	14.27	95.45	0.14	0.24
3	A'	3234	3234	14.00	82.09	0.75	0.86
4	A'	3222	3222	1.28	78.37	0.71	0.83
5	A'	3210	3210	5.33	47.81	0.43	0.60
6	A'	2948	2948	127.83	120.68	0.29	0.45
7	A'	1781	1781	192.68	75.09	0.33	0.50
8	A'	1669	1669	23.45	75.98	0.53	0.69
9	A'	1652	1652	12.57	11.65	0.54	0.70
10	A'	1545	1545	0.57	1.21	0.27	0.42
11	A'	1507	1507	12.17	1.59	0.23	0.38
12	A'	1444	1444	7.60	4.14	0.62	0.76
13	A'	1394	1394	4.78	0.89	0.72	0.84
14	A'	1353	1353	16.37	1.61	0.51	0.68
15	A'	1245	1245	56.70	23.72	0.27	0.43
16	A'	1205	1205	16.67	6.94	0.19	0.32
17	A'	1199	1199	3.82	9.18	0.66	0.80
18	A'	1114	1114	3.89	0.66	0.30	0.46
19	A'	1055	1055	1.20	9.63	0.11	0.20
20	A'	1021	1021	0.47	24.24	0.10	0.18
21	A'	847	847	30.95	10.05	0.16	0.28
22	A'	663	663	22.31	3.10	0.37	0.54
23	A'	631	631	0.54	5.20	0.75	0.86
24	A'	444	444	0.18	5.32	0.35	0.51
25	A'	222	222	7.82	0.63	0.56	0.71
26	A"	1030	1030	0.08	7.18	0.75	0.86
27	A"	984	984	0.03	0.13	0.75	0.86
28	A"	973	973	0.14	0.01	0.75	0.86
29	A"	932	932	1.32	1.35	0.75	0.86
30	A"	868	868	0.04	5.28	0.75	0.86
31	A"	755	755	56.51	1.55	0.75	0.86
32	A"	671	671	5.43	0.07	0.75	0.86
33	A"	460	460	3.92	0.38	0.75	0.86
34	A"	415	415	0.11	0.03	0.75	0.86
35	A"	238	238	6.68	1.34	0.75	0.86
36	A"	122	122	4.33	2.30	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.575
C2	-1.036	-0.370
C3	-0.733	-1.726
C4	0.601	-2.146
C5	1.635	-1.208
C6	1.334	0.152
C7	-0.314	2.020
O8	-1.442	2.482
H9	0.573	2.686
H10	-2.059	-0.015
H11	-1.530	-2.460
H12	0.834	-3.204
H13	2.667	-1.537
H14	2.129	0.891

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4015	2.4150	2.7858	2.4191	1.3990	1.4788	2.3917	2.1878	2.1415	3.3988	3.8692	3.4019	2.1524
C2	1.4015		1.3901	2.4154	2.7996	2.4264	2.4961	2.8808	3.4531	1.0829	2.1484	3.3953	3.8826	3.4065
C3	2.4150	1.3901		1.3990	2.4248	2.7935	3.7696	4.2681	4.6017	2.1649	1.0832	2.1538	3.4058	3.8786
C4	2.7858	2.4154	1.3990		1.3957	2.4119	4.2646	5.0591	4.8317	3.4084	2.1545	1.0835	2.1534	3.3990
C5	2.4191	2.7996	2.4248	1.3957		1.3936	3.7706	4.8054	4.0365	3.8821	3.4040	2.1506	1.0830	2.1562
C6	1.3990	2.4264	2.7935	2.4119	1.3936		2.4901	3.6244	2.6454	3.3967	3.8767	3.3933	2.1524	1.0851
C7	1.4788	2.4961	3.7696	4.2646	3.7706	2.4901		1.2200	1.1088	2.6804	4.6423	5.3481	4.6408	2.6909
O8	2.3917	2.8808	4.2681	5.0591	4.8054	3.6244	1.2200		2.0254	2.5720	4.9435	6.1248	5.7485	3.9100
H9	2.1878	3.4531	4.6017	4.8317	4.0365	2.6454	1.1088	2.0254		3.7707	5.5594	5.8956	4.7141	2.3759
H10	2.1415	1.0829	2.1649	3.4084	3.8821	3.3967	2.6804	2.5720	3.7707		2.5022	4.3055	4.9651	4.2846
H11	3.3988	2.1484	1.0832	2.1545	3.4040	3.8767	4.6423	4.9435	5.5594	2.5022		2.4780	4.2974	4.9618
H12	3.8692	3.3953	2.1538	1.0835	2.1506	3.3933	5.3481	6.1248	5.8956	4.3055	2.4780		2.4775	4.2946
H13	3.4019	3.8826	3.4058	2.1534	1.0830	2.1524	4.6408	5.7485	4.7141	4.9651	4.2974	2.4775		2.4870
H14	2.1524	3.4065	3.8786	3.3990	2.1562	1.0851	2.6909	3.9100	2.3759	4.2846	4.9618	4.2946	2.4870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.790	C1	C2	H10	118.514
C1	C6	C5	120.052	C1	C6	H14	119.564
C1	C7	O8	124.526	C1	C7	H9	114.692
C2	C1	C6	120.089	C2	C1	C7	120.109
C2	C3	C4	119.994	C2	C3	H11	120.092
C3	C2	H10	121.697	C3	C4	C5	120.370
C3	C4	H12	119.822	C4	C3	H11	119.913
C4	C5	C6	119.705	C4	C5	H13	120.109
C5	C4	H12	119.808	C5	C6	H14	120.384
C6	C1	C7	119.802	C6	C5	H13	120.186
O8	C7	H9	120.781

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B2PLYP=FULL/6-31G**

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/6-31G**

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)