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	hartrees
Energy at 0K	-345.029717
Energy at 298.15K
HF Energy	-343.559624
Nuclear repulsion energy	321.878528

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'	3240	3240	8.11	286.21	0.10	0.17
2	A'	3234	3234	5.80	20.19	0.49	0.65
3	A'	3225	3225	4.49	77.94	0.73	0.84
4	A'	3215	3215	0.58	65.20	0.72	0.83
5	A'	3202	3202	2.78	48.32	0.37	0.54
6	A'	2953	2953	100.28	133.62	0.25	0.40
7	A'	1746	1746	172.03	95.33	0.33	0.50
8	A'	1651	1651	14.13	57.66	0.54	0.70
9	A'	1636	1636	9.37	10.72	0.54	0.70
10	A'	1528	1528	0.63	1.87	0.32	0.48
11	A'	1490	1490	10.96	2.03	0.20	0.33
12	A'	1477	1477	2.61	1.57	0.57	0.73
13	A'	1420	1420	7.28	2.01	0.30	0.46
14	A'	1338	1338	14.06	1.58	0.38	0.55
15	A'	1243	1243	55.31	29.85	0.21	0.34
16	A'	1194	1194	8.30	5.28	0.20	0.34
17	A'	1188	1188	1.23	4.80	0.70	0.82
18	A'	1103	1103	4.39	0.61	0.18	0.30
19	A'	1047	1047	2.87	10.75	0.06	0.11
20	A'	1017	1017	0.80	32.74	0.06	0.11
21	A'	842	842	33.06	11.24	0.13	0.23
22	A'	657	657	18.81	3.86	0.29	0.45
23	A'	620	620	0.55	4.88	0.75	0.86
24	A'	438	438	0.39	4.84	0.27	0.43
25	A'	216	216	7.51	0.72	0.50	0.67
26	A"	1023	1023	1.37	2.53	0.75	0.86
27	A"	985	985	0.01	0.01	0.75	0.86
28	A"	976	976	0.01	0.19	0.75	0.86
29	A"	930	930	0.95	0.10	0.75	0.86
30	A"	873	873	0.01	0.01	0.75	0.86
31	A"	760	760	74.94	0.10	0.75	0.86
32	A"	676	676	4.20	0.02	0.75	0.86
33	A"	465	465	6.86	0.12	0.75	0.86
34	A"	416	416	0.05	0.02	0.75	0.86
35	A"	234	234	7.14	0.96	0.75	0.86
36	A"	111	111	4.48	1.39	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.568
C2	-1.041	-0.361
C3	-0.749	-1.717
C4	0.578	-2.147
C5	1.616	-1.220
C6	1.326	0.140
C7	-0.288	2.016
O8	-1.403	2.498
H9	0.606	2.663
H10	-2.058	-0.001
H11	-1.548	-2.441
H12	0.801	-3.203
H13	2.641	-1.556
H14	2.122	0.871

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3955	2.4044	2.7761	2.4103	1.3939	1.4764	2.3856	2.1809	2.1357	3.3843	3.8552	3.3895	2.1436
C2	1.3955		1.3869	2.4109	2.7927	2.4198	2.4936	2.8815	3.4436	1.0791	2.1412	3.3867	3.8714	3.3947
C3	2.4044	1.3869		1.3949	2.4163	2.7840	3.7612	4.2649	4.5845	2.1585	1.0789	2.1470	3.3935	3.8648
C4	2.7761	2.4109	1.3949		1.3915	2.4057	4.2524	5.0496	4.8103	3.3997	2.1465	1.0791	2.1457	3.3899
C5	2.4103	2.7927	2.4163	1.3915		1.3900	3.7549	4.7891	4.0125	3.8715	3.3916	2.1439	1.0787	2.1513
C6	1.3939	2.4198	2.7840	2.4057	1.3900		2.4756	3.6069	2.6246	3.3877	3.8629	3.3833	2.1457	1.0809
C7	1.4764	2.4936	3.7612	4.2524	3.7549	2.4756		1.2143	1.1036	2.6839	4.6321	5.3315	4.6199	2.6685
O8	2.3856	2.8815	4.2649	5.0496	4.7891	3.6069	1.2143		2.0155	2.5833	4.9412	6.1117	5.7261	3.8822
H9	2.1809	3.4436	4.5845	4.8103	4.0125	2.6246	1.1036	2.0155		3.7679	5.5403	5.8693	4.6847	2.3476
H10	2.1357	1.0791	2.1585	3.3997	3.8715	3.3877	2.6839	2.5833	3.7679		2.4931	4.2928	4.9502	4.2706
H11	3.3843	2.1412	1.0789	2.1465	3.3916	3.8629	4.6321	4.9412	5.5403	2.4931		2.4692	4.2815	4.9437
H12	3.8552	3.3867	2.1470	1.0791	2.1439	3.3833	5.3315	6.1117	5.8693	4.2928	2.4692		2.4692	4.2827
H13	3.3895	3.8714	3.3935	2.1457	1.0787	2.1457	4.6199	5.7261	4.6847	4.9502	4.2815	2.4692		2.4821
H14	2.1436	3.3947	3.8648	3.3899	2.1513	1.0809	2.6685	3.8822	2.3476	4.2706	4.9437	4.2827	2.4821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.570	C1	C2	H10	118.767
C1	C6	C5	119.946	C1	C6	H14	119.497
C1	C7	O8	124.614	C1	C7	H9	114.640
C2	C1	C6	120.339	C2	C1	C7	120.495
C2	C3	C4	120.145	C2	C3	H11	120.017
C3	C2	H10	121.663	C3	C4	C5	120.260
C3	C4	H12	119.876	C4	C3	H11	119.838
C4	C5	C6	119.740	C4	C5	H13	120.062
C5	C4	H12	119.864	C5	C6	H14	120.557
C6	C1	C7	119.166	C6	C5	H13	120.198
O8	C7	H9	120.746

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP2=FULL/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)