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	hartrees
Energy at 0K	-344.523696
Energy at 298.15K	-344.529809
HF Energy	-343.430020
Nuclear repulsion energy	320.791921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3064	8.79
2	A'	3246	3059	9.76
3	A'	3237	3050	10.04
4	A'	3227	3040	0.73
5	A'	3212	3026	4.60
6	A'	2979	2807	117.96
7	A'	1769	1667	132.91
8	A'	1681	1584	12.77
9	A'	1664	1568	10.29
10	A'	1555	1465	0.46
11	A'	1515	1427	13.31
12	A'	1483	1398	2.46
13	A'	1445	1361	9.15
14	A'	1362	1283	14.56
15	A'	1262	1190	56.35
16	A'	1224	1154	9.74
17	A'	1219	1148	3.01
18	A'	1127	1062	3.87
19	A'	1065	1004	1.48
20	A'	1023	964	0.55
21	A'	852	803	31.06
22	A'	664	626	20.03
23	A'	630	594	0.60
24	A'	445	420	0.20
25	A'	225	212	7.70
26	A"	1015	956	0.23
27	A"	917	864	0.20
28	A"	908	856	0.26
29	A"	886	835	0.68
30	A"	848	799	0.11
31	A"	738	695	78.35
32	A"	530	499	0.00
33	A"	444	418	4.54
34	A"	401	378	0.09
35	A"	231	217	7.17
36	A"	115	109	4.51

Atom	x (Å)	y (Å)
C1	0.000	0.574
C2	-1.034	-0.368
C3	-0.730	-1.725
C4	0.603	-2.146
C5	1.635	-1.207
C6	1.334	0.153
C7	-0.312	2.018
O8	-1.448	2.481
H9	0.568	2.693
H10	-2.062	-0.018
H11	-1.532	-2.458
H12	0.837	-3.207
H13	2.670	-1.536
H14	2.134	0.891

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3989	2.4125	2.7866	2.4178	1.3990	1.4766	2.3945	2.1936	2.1451	3.3970	3.8731	3.4030	2.1574
C2	1.3989		1.3905	2.4166	2.7972	2.4244	2.4925	2.8793	3.4549	1.0860	2.1481	3.4002	3.8834	3.4088
C3	2.4125	1.3905		1.3979	2.4210	2.7905	3.7660	4.2671	4.6049	2.1650	1.0861	2.1572	3.4055	3.8790
C4	2.7866	2.4166	1.3979		1.3954	2.4125	4.2632	5.0616	4.8395	3.4102	2.1573	1.0865	2.1556	3.4014
C5	2.4178	2.7972	2.4210	1.3954		1.3926	3.7667	4.8071	4.0434	3.8830	3.4047	2.1532	1.0862	2.1565
C6	1.3990	2.4244	2.7905	2.4125	1.3926		2.4874	3.6281	2.6534	3.4000	3.8766	3.3964	2.1529	1.0885
C7	1.4766	2.4925	3.7660	4.2632	3.7667	2.4874		1.2272	1.1094	2.6842	4.6386	5.3497	4.6387	2.6932
O8	2.3945	2.8793	4.2671	5.0616	4.8071	3.6281	1.2272		2.0274	2.5732	4.9395	6.1303	5.7528	3.9195
H9	2.1936	3.4549	4.6049	4.8395	4.0434	2.6534	1.1094	2.0274		3.7769	5.5624	5.9064	4.7223	2.3876
H10	2.1451	1.0860	2.1650	3.4102	3.8830	3.4000	2.6842	2.5732	3.7769		2.4966	4.3100	4.9692	4.2931
H11	3.3970	2.1481	1.0861	2.1573	3.4047	3.8766	4.6386	4.9395	5.5624	2.4966		2.4850	4.3020	4.9651
H12	3.8731	3.4002	2.1572	1.0865	2.1532	3.3964	5.3497	6.1303	5.9064	4.3100	2.4850		2.4805	4.2982
H13	3.4030	3.8834	3.4055	2.1556	1.0862	2.1529	4.6387	5.7528	4.7223	4.9692	4.3020	2.4805		2.4849
H14	2.1574	3.4088	3.8790	3.4014	2.1565	1.0885	2.6932	3.9195	2.3876	4.2931	4.9651	4.2982	2.4849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.745	C1	C2	H10	118.831
C1	C6	C5	120.010	C1	C6	H14	119.767
C1	C7	O8	124.393	C1	C7	H9	115.309
C2	C1	C6	120.106	C2	C1	C7	120.156
C2	C3	C4	120.148	C2	C3	H11	119.810
C3	C2	H10	121.424	C3	C4	C5	120.155
C3	C4	H12	120.010	C4	C3	H11	120.042
C4	C5	C6	119.836	C4	C5	H13	120.090
C5	C4	H12	119.835	C5	C6	H14	120.223
C6	C1	C7	119.738	C6	C5	H13	120.075
O8	C7	H9	120.299

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP2=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: MP2=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)