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	hartrees
Energy at 0K	-344.866475
Energy at 298.15K
HF Energy	-343.541831
Nuclear repulsion energy	321.359324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3232	3232
2	A'	3225	3225
3	A'	3216	3216
4	A'	3204	3204
5	A'	3191	3191
6	A'	2951	2951
7	A'	1746	1746
8	A'	1638	1638
9	A'	1621	1621
10	A'	1514	1514
11	A'	1477	1477
12	A'	1470	1470
13	A'	1415	1415
14	A'	1331	1331
15	A'	1225	1225
16	A'	1186	1186
17	A'	1180	1180
18	A'	1097	1097
19	A'	1038	1038
20	A'	935	935
21	A'	802	802
22	A'	646	646
23	A'	603	603
24	A'	434	434
25	A'	216	216
26	A"	1024	1024
27	A"	994	994
28	A"	985	985
29	A"	928	928
30	A"	863	863
31	A"	747	747
32	A"	645	645
33	A"	451	451
34	A"	405	405
35	A"	229	229
36	A"	110	110

Atom	x (Å)	y (Å)
C1	0.000	0.570
C2	-1.044	-0.359
C3	-0.754	-1.718
C4	0.574	-2.152
C5	1.615	-1.226
C6	1.327	0.136
C7	-0.283	2.021
O8	-1.396	2.506
H9	0.616	2.668
H10	-2.065	0.002
H11	-1.558	-2.442
H12	0.795	-3.212
H13	2.643	-1.565
H14	2.128	0.868

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3978	2.4084	2.7815	2.4151	1.3964	1.4781	2.3870	2.1863	2.1418	3.3913	3.8641	3.3974	2.1486
C2	1.3978		1.3892	2.4150	2.7971	2.4231	2.4988	2.8866	3.4521	1.0828	2.1456	3.3940	3.8796	3.4015
C3	2.4084	1.3892		1.3968	2.4194	2.7873	3.7678	4.2720	4.5940	2.1627	1.0826	2.1517	3.4002	3.8718
C4	2.7815	2.4150	1.3968		1.3935	2.4091	4.2595	5.0572	4.8196	3.4065	2.1515	1.0826	2.1508	3.3966
C5	2.4151	2.7971	2.4194	1.3935		1.3922	3.7604	4.7951	4.0196	3.8797	3.3983	2.1487	1.0824	2.1560
C6	1.3964	2.4231	2.7873	2.4091	1.3922		2.4785	3.6101	2.6294	3.3953	3.8698	3.3902	2.1506	1.0846
C7	1.4781	2.4988	3.7678	4.2595	3.7604	2.4785		1.2148	1.1070	2.6930	4.6417	5.3421	4.6277	2.6716
O8	2.3870	2.8866	4.2720	5.0572	4.7951	3.6101	1.2148		2.0184	2.5915	4.9509	6.1229	5.7347	3.8859
H9	2.1863	3.4521	4.5940	4.8196	4.0196	2.6294	1.1070	2.0184		3.7804	5.5531	5.8820	4.6931	2.3502
H10	2.1418	1.0828	2.1627	3.4065	3.8797	3.3953	2.6930	2.5915	3.7804		2.4967	4.3021	4.9621	4.2815
H11	3.3913	2.1456	1.0826	2.1515	3.3983	3.8698	4.6417	4.9509	5.5531	2.4967		2.4752	4.2916	4.9544
H12	3.8641	3.3940	2.1517	1.0826	2.1487	3.3902	5.3421	6.1229	5.8820	4.3021	2.4752		2.4755	4.2924
H13	3.3974	3.8796	3.4002	2.1508	1.0824	2.1506	4.6277	5.7347	4.6931	4.9621	4.2916	2.4755		2.4873
H14	2.1486	3.4015	3.8718	3.3966	2.1560	1.0846	2.6716	3.8859	2.3502	4.2815	4.9544	4.2924	2.4873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.574	C1	C2	H10	118.854
C1	C6	C5	120.005	C1	C6	H14	119.470
C1	C7	O8	124.562	C1	C7	H9	114.741
C2	C1	C6	120.266	C2	C1	C7	120.630
C2	C3	C4	120.189	C2	C3	H11	119.952
C3	C2	H10	121.571	C3	C4	C5	120.238
C3	C4	H12	119.881	C4	C3	H11	119.859
C4	C5	C6	119.727	C4	C5	H13	120.087
C5	C4	H12	119.881	C5	C6	H14	120.526
C6	C1	C7	119.104	C6	C5	H13	120.186
O8	C7	H9	120.697

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: ROMP2/6-311+G(3df,2p)

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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Number	Element	Mulliken
1	C	0.589
2	C	0.200
3	C	-0.064
4	C	-0.198
5	C	-0.096
6	C	-0.907
7	C	0.527
8	O	-0.783
9	H	0.105
10	H	0.143
11	H	0.122
12	H	0.123
13	H	0.122
14	H	0.116

<r²>	261.974
(<r²>)^1/2	16.186

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: ROMP2/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)