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	hartrees
Energy at 0K	-344.571832
Energy at 298.15K
HF Energy	-343.441260
Nuclear repulsion energy	321.030318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	3071	9.76
2	A'	3281	3066	10.81
3	A'	3272	3057	10.42
4	A'	3261	3047	0.75
5	A'	3247	3034	4.90
6	A'	3003	2806	121.43
7	A'	1772	1656	133.21
8	A'	1684	1574	12.06
9	A'	1666	1557	9.71
10	A'	1557	1455	0.57
11	A'	1517	1417	11.30
12	A'	1486	1388	2.18
13	A'	1448	1353	9.39
14	A'	1362	1272	14.58
15	A'	1262	1180	54.66
16	A'	1218	1138	8.24
17	A'	1212	1132	2.15
18	A'	1124	1050	3.46
19	A'	1064	994	1.20
20	A'	1022	955	0.52
21	A'	851	795	31.30
22	A'	663	619	19.60
23	A'	629	588	0.68
24	A'	445	415	0.20
25	A'	223	209	7.63
26	A"	1017	950	0.08
27	A"	936	874	0.10
28	A"	927	866	0.15
29	A"	899	840	0.75
30	A"	856	800	0.07
31	A"	741	692	69.28
32	A"	516	483	0.01
33	A"	442	413	4.04
34	A"	399	372	0.10
35	A"	230	215	6.66
36	A"	114	107	4.45

Atom	x (Å)	y (Å)
C1	0.000	0.573
C2	-1.034	-0.370
C3	-0.727	-1.726
C4	0.607	-2.143
C5	1.637	-1.203
C6	1.334	0.157
C7	-0.317	2.016
O8	-1.454	2.474
H9	0.562	2.687
H10	-2.057	-0.019
H11	-1.521	-2.460
H12	0.842	-3.199
H13	2.668	-1.529
H14	2.126	0.897

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3993	2.4108	2.7829	2.4151	1.3975	1.4778	2.3934	2.1873	2.1402	3.3930	3.8646	3.3966	2.1509
C2	1.3993		1.3900	2.4160	2.7980	2.4262	2.4919	2.8751	3.4483	1.0814	2.1462	3.3943	3.8794	3.4047
C3	2.4108	1.3900		1.3979	2.4215	2.7918	3.7645	4.2624	4.5968	2.1637	1.0816	2.1521	3.4010	3.8753
C4	2.7829	2.4160	1.3979		1.3949	2.4124	4.2607	5.0563	4.8298	3.4071	2.1516	1.0817	2.1507	3.3981
C5	2.4151	2.7980	2.4215	1.3949		1.3931	3.7655	4.8034	4.0349	3.8791	3.3994	2.1491	1.0814	2.1553
C6	1.3975	2.4262	2.7918	2.4124	1.3931		2.4863	3.6250	2.6445	3.3956	3.8734	3.3922	2.1501	1.0836
C7	1.4778	2.4919	3.7645	4.2607	3.7655	2.4863		1.2257	1.1054	2.6778	4.6357	5.3424	4.6345	2.6875
O8	2.3934	2.8751	4.2624	5.0563	4.8034	3.6250	1.2257		2.0271	2.5652	4.9350	6.1201	5.7459	3.9122
H9	2.1873	3.4483	4.5968	4.8298	4.0349	2.6445	1.1054	2.0271		3.7656	5.5524	5.8922	4.7122	2.3770
H10	2.1402	1.0814	2.1637	3.4071	3.8791	3.3956	2.6778	2.5652	3.7656		2.4994	4.3028	4.9605	4.2822
H11	3.3930	2.1462	1.0816	2.1516	3.3994	3.8734	4.6357	4.9350	5.5524	2.4994		2.4755	4.2915	4.9569
H12	3.8646	3.3943	2.1521	1.0817	2.1491	3.3922	5.3424	6.1201	5.8922	4.3028	2.4755		2.4750	4.2923
H13	3.3966	3.8794	3.4010	2.1507	1.0814	2.1501	4.6345	5.7459	4.7122	4.9605	4.2915	2.4750		2.4852
H14	2.1509	3.4047	3.8753	3.3981	2.1553	1.0836	2.6875	3.9122	2.3770	4.2822	4.9569	4.2923	2.4852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.605	C1	C2	H10	118.695
C1	C6	C5	119.866	C1	C6	H14	119.675
C1	C7	O8	124.314	C1	C7	H9	114.951
C2	C1	C6	120.337	C2	C1	C7	119.989
C2	C3	C4	120.126	C2	C3	H11	120.018
C3	C2	H10	121.701	C3	C4	C5	120.236
C3	C4	H12	119.897	C4	C3	H11	119.856
C4	C5	C6	119.830	C4	C5	H13	120.041
C5	C4	H12	119.867	C5	C6	H14	120.458
C6	C1	C7	119.674	C6	C5	H13	120.130
O8	C7	H9	120.735

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)