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	hartrees
Energy at 0K	-345.737923
Energy at 298.15K
HF Energy	-345.737923
Nuclear repulsion energy	321.499987

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'	3188	3188	10.82	258.53	0.10	0.18
2	A'	3182	3182	14.42	82.37	0.15	0.26
3	A'	3172	3172	12.79	87.41	0.75	0.86
4	A'	3161	3161	1.19	82.75	0.69	0.82
5	A'	3149	3149	4.91	48.91	0.40	0.57
6	A'	2876	2876	118.41	149.57	0.29	0.45
7	A'	1750	1750	270.09	108.58	0.35	0.52
8	A'	1636	1636	33.42	95.00	0.56	0.71
9	A'	1620	1620	13.91	13.34	0.55	0.71
10	A'	1523	1523	1.03	1.03	0.58	0.73
11	A'	1488	1488	12.32	2.52	0.27	0.43
12	A'	1417	1417	4.70	2.16	0.29	0.45
13	A'	1360	1360	4.26	1.31	0.74	0.85
14	A'	1340	1340	18.61	0.90	0.32	0.49
15	A'	1223	1223	50.31	23.35	0.22	0.36
16	A'	1186	1186	26.13	10.96	0.10	0.19
17	A'	1183	1183	5.50	8.05	0.58	0.73
18	A'	1099	1099	4.26	0.81	0.09	0.16
19	A'	1042	1042	2.33	11.36	0.04	0.08
20	A'	1015	1015	0.66	42.48	0.04	0.08
21	A'	835	835	32.17	15.13	0.06	0.11
22	A'	655	655	21.69	3.00	0.30	0.46
23	A'	620	620	0.74	4.19	0.75	0.86
24	A'	435	435	0.33	6.25	0.20	0.34
25	A'	207	207	7.90	0.56	0.42	0.59
26	A"	1031	1031	0.97	1.00	0.75	0.86
27	A"	1021	1021	0.55	0.46	0.75	0.86
28	A"	1007	1007	0.00	0.09	0.75	0.86
29	A"	949	949	0.87	0.61	0.75	0.86
30	A"	871	871	0.01	0.29	0.75	0.86
31	A"	765	765	46.49	0.35	0.75	0.86
32	A"	705	705	26.28	0.01	0.75	0.86
33	A"	458	458	6.27	0.17	0.75	0.86
34	A"	412	412	0.09	0.01	0.75	0.86
35	A"	233	233	7.16	0.85	0.75	0.86
36	A"	115	115	4.39	1.35	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.571
C2	-1.044	-0.361
C3	-0.757	-1.717
C4	0.570	-2.150
C5	1.613	-1.228
C6	1.326	0.132
C7	-0.282	2.021
O8	-1.390	2.512
H9	0.621	2.666
H10	-2.064	0.001
H11	-1.561	-2.443
H12	0.790	-3.211
H13	2.640	-1.569
H14	2.128	0.862

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3992	2.4098	2.7803	2.4158	1.3967	1.4769	2.3871	2.1853	2.1409	3.3934	3.8635	3.3985	2.1479
C2	1.3992		1.3860	2.4096	2.7941	2.4203	2.5007	2.8936	3.4546	1.0826	2.1446	3.3889	3.8768	3.3994
C3	2.4098	1.3860		1.3960	2.4193	2.7850	3.7678	4.2759	4.5945	2.1590	1.0829	2.1504	3.4001	3.8697
C4	2.7803	2.4096	1.3960		1.3918	2.4041	4.2572	5.0574	4.8166	3.4012	2.1510	1.0832	2.1499	3.3915
C5	2.4158	2.7941	2.4193	1.3918		1.3898	3.7605	4.7958	4.0181	3.8764	3.3978	2.1469	1.0827	2.1528
C6	1.3967	2.4203	2.7850	2.4041	1.3898		2.4802	3.6108	2.6302	3.3922	3.8678	3.3857	2.1496	1.0848
C7	1.4769	2.5007	3.7678	4.2572	3.7605	2.4802		1.2121	1.1097	2.6933	4.6428	5.3404	4.6285	2.6737
O8	2.3871	2.8936	4.2759	5.0574	4.7958	3.6108	1.2121		2.0168	2.5993	4.9571	6.1238	5.7352	3.8853
H9	2.1853	3.4546	4.5945	4.8166	4.0181	2.6302	1.1097	2.0168		3.7828	5.5548	5.8794	4.6917	2.3504
H10	2.1409	1.0826	2.1590	3.4012	3.8764	3.3922	2.6933	2.5993	3.7828		2.4949	4.2969	4.9591	4.2793
H11	3.3934	2.1446	1.0829	2.1510	3.3978	3.8678	4.6428	4.9571	5.5548	2.4949		2.4732	4.2907	4.9525
H12	3.8635	3.3889	2.1504	1.0832	2.1469	3.3857	5.3404	6.1238	5.8794	4.2969	2.4732		2.4737	4.2874
H13	3.3985	3.8768	3.4001	2.1499	1.0827	2.1496	4.6285	5.7352	4.6917	4.9591	4.2907	2.4737		2.4846
H14	2.1479	3.3994	3.8697	3.3915	2.1528	1.0848	2.6737	3.8853	2.3504	4.2793	4.9525	4.2874	2.4846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.817	C1	C2	H10	118.678
C1	C6	C5	120.220	C1	C6	H14	119.371
C1	C7	O8	124.891	C1	C7	H9	114.565
C2	C1	C6	119.920	C2	C1	C7	120.773
C2	C3	C4	120.032	C2	C3	H11	120.108
C3	C2	H10	121.505	C3	C4	C5	120.407
C3	C4	H12	119.786	C4	C3	H11	119.860
C4	C5	C6	119.605	C4	C5	H13	120.125
C5	C4	H12	119.807	C5	C6	H14	120.409
C6	C1	C7	119.307	C6	C5	H13	120.271
O8	C7	H9	120.545

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: TPSSh/aug-cc-pVQZ

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	0.143
2	C	-0.316
3	C	-0.506
4	C	-0.625
5	C	-0.441
6	C	-0.324
7	C	-0.138
8	O	-0.484
9	H	0.417
10	H	0.443
11	H	0.447
12	H	0.542
13	H	0.461
14	H	0.382

	x	y	z	Total
	2.280	-2.598	0.000	3.456
CHELPG
AIM
ESP

	x	y	z
x	14.230	-1.246	0.000
y	-1.246	17.093	0.000
z	0.000	0.000	7.370

<r²>	261.446
(<r²>)^1/2	16.169

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)