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	hartrees
Energy at 0K	-344.654384
Energy at 298.15K
HF Energy	-343.507631
Nuclear repulsion energy	320.239021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3235	3235
2	A'	3229	3229
3	A'	3219	3219
4	A'	3209	3209
5	A'	3197	3197
6	A'	2945	2945
7	A'	1762	1762
8	A'	1649	1649
9	A'	1634	1634
10	A'	1521	1521
11	A'	1483	1483
12	A'	1464	1464
13	A'	1423	1423
14	A'	1331	1331
15	A'	1238	1238
16	A'	1189	1189
17	A'	1182	1182
18	A'	1100	1100
19	A'	1043	1043
20	A'	1006	1006
21	A'	838	838
22	A'	656	656
23	A'	620	620
24	A'	437	437
25	A'	218	218
26	A"	1015	1015
27	A"	919	919
28	A"	903	903
29	A"	880	880
30	A"	839	839
31	A"	724	724
32	A"	429	429
33	A"	412	412
34	A"	389	389
35	A"	227	227
36	A"	112	112

Atom	x (Å)	y (Å)
C1	0.000	0.574
C2	-1.042	-0.366
C3	-0.741	-1.728
C4	0.595	-2.155
C5	1.633	-1.217
C6	1.335	0.149
C7	-0.307	2.028
O8	-1.430	2.493
H9	0.587	2.688
H10	-2.067	-0.009
H11	-1.543	-2.461
H12	0.824	-3.217
H13	2.667	-1.550
H14	2.134	0.887

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4030	2.4179	2.7927	2.4234	1.4013	1.4861	2.3937	2.1945	2.1479	3.4043	3.8791	3.4091	2.1573
C2	1.4030		1.3945	2.4244	2.8066	2.4320	2.5042	2.8855	3.4615	1.0860	2.1539	3.4070	3.8928	3.4144
C3	2.4179	1.3945		1.4023	2.4281	2.7985	3.7806	4.2768	4.6114	2.1710	1.0864	2.1602	3.4123	3.8865
C4	2.7927	2.4244	1.4023		1.3990	2.4196	4.2788	5.0700	4.8432	3.4193	2.1592	1.0863	2.1585	3.4094
C5	2.4234	2.8066	2.4281	1.3990		1.3977	3.7804	4.8113	4.0429	3.8924	3.4104	2.1571	1.0862	2.1630
C6	1.4013	2.4320	2.7985	2.4196	1.3977		2.4955	3.6256	2.6475	3.4062	3.8848	3.4040	2.1583	1.0881
C7	1.4861	2.5042	3.7806	4.2788	3.7804	2.4955		1.2161	1.1114	2.6923	4.6558	5.3651	4.6522	2.6947
O8	2.3937	2.8855	4.2768	5.0700	4.8113	3.6256	1.2161		2.0269	2.5820	4.9553	6.1388	5.7562	3.9099
H9	2.1945	3.4615	4.6114	4.8432	4.0429	2.6475	1.1114	2.0269		3.7843	5.5722	5.9097	4.7210	2.3746
H10	2.1479	1.0860	2.1710	3.4193	3.8924	3.4062	2.6923	2.5820	3.7843		2.5074	4.3185	4.9786	4.2963
H11	3.4043	2.1539	1.0864	2.1592	3.4104	3.8848	4.6558	4.9553	5.5722	2.5074		2.4845	4.3068	4.9729
H12	3.8791	3.4070	2.1602	1.0863	2.1571	3.4040	5.3651	6.1388	5.9097	4.3185	2.4845		2.4846	4.3079
H13	3.4091	3.8928	3.4123	2.1585	1.0862	2.1583	4.6522	5.7562	4.7210	4.9786	4.3068	2.4846		2.4945
H14	2.1573	3.4144	3.8865	3.4094	2.1630	1.0881	2.6947	3.9099	2.3746	4.2963	4.9729	4.3079	2.4945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.603	C1	C2	H10	118.746
C1	C6	C5	119.955	C1	C6	H14	119.606
C1	C7	O8	124.410	C1	C7	H9	114.543
C2	C1	C6	120.281	C2	C1	C7	120.144
C2	C3	C4	120.189	C2	C3	H11	119.989
C3	C2	H10	121.650	C3	C4	C5	120.170
C3	C4	H12	119.924	C4	C3	H11	119.822
C4	C5	C6	119.802	C4	C5	H13	120.049
C5	C4	H12	119.906	C5	C6	H14	120.439
C6	C1	C7	119.575	C6	C5	H13	120.149
O8	C7	H9	121.048

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: ROMP2/6-311G**

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	-0.234
2	C	-0.036
3	C	-0.093
4	C	-0.082
5	C	-0.096
6	C	-0.073
7	C	0.382
8	O	-0.411
9	H	0.075
10	H	0.129
11	H	0.112
12	H	0.112
13	H	0.109
14	H	0.106

<r²>	263.276
(<r²>)^1/2	16.226

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: ROMP2/6-311G**

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)