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	hartrees
Energy at 0K	-344.789869
Energy at 298.15K
HF Energy	-343.463775
Nuclear repulsion energy	322.173634

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'	3267	3071	6.83	245.11	0.10	0.19
2	A'	3261	3065	4.51	18.08	0.47	0.64
3	A'	3252	3056	4.26	74.87	0.73	0.85
4	A'	3241	3047	0.52	64.55	0.72	0.84
5	A'	3229	3035	2.32	42.89	0.39	0.57
6	A'	2962	2784	104.18	109.14	0.27	0.43
7	A'	1777	1671	147.55	79.23	0.32	0.48
8	A'	1655	1555	12.00	47.77	0.53	0.70
9	A'	1642	1543	7.40	8.50	0.55	0.71
10	A'	1528	1436	0.56	1.59	0.24	0.39
11	A'	1491	1402	5.22	1.29	0.19	0.31
12	A'	1486	1397	8.35	1.36	0.66	0.79
13	A'	1435	1348	11.49	2.84	0.67	0.80
14	A'	1334	1254	13.79	1.70	0.43	0.60
15	A'	1253	1178	54.54	24.35	0.23	0.38
16	A'	1201	1129	8.27	5.81	0.32	0.49
17	A'	1194	1122	1.58	6.17	0.70	0.82
18	A'	1107	1041	4.09	0.70	0.26	0.41
19	A'	1051	988	1.47	11.07	0.09	0.17
20	A'	1011	950	0.39	21.08	0.08	0.16
21	A'	845	794	31.13	9.18	0.16	0.28
22	A'	658	618	17.77	3.47	0.31	0.48
23	A'	617	580	0.68	4.41	0.75	0.86
24	A'	439	413	0.26	4.55	0.32	0.49
25	A'	218	205	7.35	0.53	0.50	0.67
26	A"	1050	987	0.31	4.76	0.75	0.86
27	A"	998	938	0.16	0.02	0.75	0.86
28	A"	971	913	0.12	0.00	0.75	0.86
29	A"	936	880	1.32	0.81	0.75	0.86
30	A"	879	826	0.02	3.18	0.75	0.86
31	A"	771	724	46.69	0.99	0.75	0.86
32	A"	718	675	13.51	0.03	0.75	0.86
33	A"	468	440	4.63	0.27	0.75	0.86
34	A"	421	395	0.06	0.01	0.75	0.86
35	A"	240	226	6.13	1.02	0.75	0.86
36	A"	121	114	3.80	2.05	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.570
C2	-1.034	-0.365
C3	-0.734	-1.718
C4	0.594	-2.139
C5	1.626	-1.205
C6	1.328	0.151
C7	-0.308	2.010
O8	-1.428	2.476
H9	0.582	2.669
H10	-2.055	-0.006
H11	-1.532	-2.449
H12	0.825	-3.196
H13	2.656	-1.536
H14	2.121	0.890

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3939	2.4024	2.7727	2.4070	1.3922	1.4731	2.3819	2.1791	2.1343	3.3854	3.8551	3.3893	2.1451
C2	1.3939		1.3856	2.4077	2.7891	2.4174	2.4837	2.8681	3.4382	1.0824	2.1429	3.3867	3.8712	3.3954
C3	2.4024	1.3856		1.3935	2.4146	2.7827	3.7523	4.2507	4.5806	2.1621	1.0822	2.1484	3.3949	3.8668
C4	2.7727	2.4077	1.3935		1.3906	2.4040	4.2458	5.0382	4.8080	3.4010	2.1487	1.0824	2.1477	3.3914
C5	2.4070	2.7891	2.4146	1.3906		1.3887	3.7523	4.7831	4.0129	3.8712	3.3934	2.1457	1.0820	2.1531
C6	1.3922	2.4174	2.7827	2.4040	1.3887		2.4765	3.6057	2.6265	3.3865	3.8649	3.3846	2.1470	1.0841
C7	1.4731	2.4837	3.7523	4.2458	3.7523	2.4765		1.2131	1.1081	2.6680	4.6244	5.3282	4.6218	2.6752
O8	2.3819	2.8681	4.2507	5.0382	4.7831	3.6057	1.2131		2.0201	2.5599	4.9262	6.1030	5.7249	3.8876
H9	2.1791	3.4382	4.5806	4.8080	4.0129	2.6265	1.1081	2.0201		3.7572	5.5383	5.8706	4.6888	2.3526
H10	2.1343	1.0824	2.1621	3.4010	3.8712	3.3865	2.6680	2.5599	3.7572		2.4986	4.2977	4.9532	4.2713
H11	3.3854	2.1429	1.0822	2.1487	3.3934	3.8649	4.6244	4.9262	5.5383	2.4986		2.4719	4.2860	4.9490
H12	3.8551	3.3867	2.1484	1.0824	2.1457	3.3846	5.3282	6.1030	5.8706	4.2977	2.4719		2.4717	4.2867
H13	3.3893	3.8712	3.3949	2.1477	1.0820	2.1470	4.6218	5.7249	4.6888	4.9532	4.2860	2.4717		2.4840
H14	2.1451	3.3954	3.8668	3.3914	2.1531	1.0841	2.6752	3.8876	2.3526	4.2713	4.9490	4.2867	2.4840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.616	C1	C2	H10	118.524
C1	C6	C5	119.890	C1	C6	H14	119.530
C1	C7	O8	124.643	C1	C7	H9	114.436
C2	C1	C6	120.379	C2	C1	C7	120.040
C2	C3	C4	120.069	C2	C3	H11	120.031
C3	C2	H10	121.860	C3	C4	C5	120.288
C3	C4	H12	119.858	C4	C3	H11	119.900
C4	C5	C6	119.757	C4	C5	H13	120.075
C5	C4	H12	119.854	C5	C6	H14	120.580
C6	C1	C7	119.580	C6	C5	H13	120.167
O8	C7	H9	120.921

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP2=FULL/6-31G(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)