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	hartrees
Energy at 0K	-344.995413
Energy at 298.15K	-345.001838
HF Energy	-343.548516
Nuclear repulsion energy	322.806268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3091	7.74
2	A'	3247	3083	6.21
3	A'	3235	3071	6.36
4	A'	3220	3057	1.40
5	A'	3209	3046	1.76
6	A'	2961	2812	105.61
7	A'	1763	1674	161.98
8	A'	1665	1581	13.96
9	A'	1646	1562	8.68
10	A'	1534	1456	0.66
11	A'	1494	1419	11.52
12	A'	1491	1416	2.41
13	A'	1432	1360	7.82
14	A'	1341	1273	14.07
15	A'	1255	1192	52.74
16	A'	1202	1141	6.45
17	A'	1199	1138	3.42
18	A'	1110	1053	4.48
19	A'	1054	1000	2.82
20	A'	1026	974	0.67
21	A'	849	806	33.40
22	A'	662	629	18.23
23	A'	623	591	0.60
24	A'	443	421	0.34
25	A'	218	207	7.47
26	A"	1059	1005	1.78
27	A"	1020	969	0.04
28	A"	1006	955	0.00
29	A"	956	908	1.66
30	A"	887	842	0.01
31	A"	784	744	51.38
32	A"	723	687	22.76
33	A"	477	453	7.76
34	A"	421	399	0.06
35	A"	241	229	6.99
36	A"	119	113	4.18

Atom	x (Å)	y (Å)
C1	0.000	0.570
C2	-1.031	-0.361
C3	-0.739	-1.712
C4	0.584	-2.139
C5	1.615	-1.211
C6	1.322	0.142
C7	-0.294	2.006
O8	-1.413	2.482
H9	0.589	2.662
H10	-2.047	-0.006
H11	-1.537	-2.433
H12	0.810	-3.191
H13	2.638	-1.542
H14	2.116	0.871

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3890	2.3982	2.7706	2.4036	1.3890	1.4664	2.3778	2.1736	2.1267	3.3731	3.8467	3.3792	2.1375
C2	1.3890		1.3824	2.4022	2.7794	2.4062	2.4793	2.8683	3.4296	1.0759	2.1329	3.3765	3.8552	3.3800
C3	2.3982	1.3824		1.3899	2.4065	2.7720	3.7447	4.2477	4.5709	2.1496	1.0757	2.1417	3.3817	3.8500
C4	2.7706	2.4022	1.3899		1.3872	2.3975	4.2370	5.0338	4.8007	3.3867	2.1414	1.0761	2.1398	3.3775
C5	2.4036	2.7794	2.4065	1.3872		1.3845	3.7406	4.7754	4.0062	3.8550	3.3808	2.1373	1.0758	2.1413
C6	1.3890	2.4062	2.7720	2.3975	1.3845		2.4666	3.5990	2.6239	3.3722	3.8477	3.3722	2.1377	1.0781
C7	1.4664	2.4793	3.7447	4.2370	3.7406	2.4666		1.2161	1.0996	2.6693	4.6099	5.3131	4.6029	2.6639
O8	2.3778	2.8683	4.2477	5.0338	4.7754	3.5990	1.2161		2.0101	2.5680	4.9164	6.0930	5.7101	3.8794
H9	2.1736	3.4296	4.5709	4.8007	4.0062	2.6239	1.0996	2.0101		3.7509	5.5206	5.8569	4.6766	2.3535
H10	2.1267	1.0759	2.1496	3.3867	3.8550	3.3722	2.6693	2.5680	3.7509		2.4794	4.2785	4.9309	4.2548
H11	3.3731	2.1329	1.0757	2.1414	3.3808	3.8477	4.6099	4.9164	5.5206	2.4794		2.4669	4.2699	4.9257
H12	3.8467	3.3765	2.1417	1.0761	2.1373	3.3722	5.3131	6.0930	5.8569	4.2785	2.4669		2.4622	4.2667
H13	3.3792	3.8552	3.3817	2.1398	1.0758	2.1377	4.6029	5.7101	4.6766	4.9309	4.2699	2.4622		2.4686
H14	2.1375	3.3800	3.8500	3.3775	2.1413	1.0781	2.6639	3.8794	2.3535	4.2548	4.9257	4.2667	2.4686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.835	C1	C2	H10	118.716
C1	C6	C5	120.143	C1	C6	H14	119.553
C1	C7	O8	124.589	C1	C7	H9	115.038
C2	C1	C6	120.032	C2	C1	C7	120.492
C2	C3	C4	120.105	C2	C3	H11	119.862
C3	C2	H10	121.449	C3	C4	C5	120.119
C3	C4	H12	120.035	C4	C3	H11	120.033
C4	C5	C6	119.766	C4	C5	H13	120.095
C5	C4	H12	119.846	C5	C6	H14	120.304
C6	C1	C7	119.476	C6	C5	H13	120.139
O8	C7	H9	120.373

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP2=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: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)