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	hartrees
Energy at 0K	-345.577367
Energy at 298.15K
HF Energy	-345.577367
Nuclear repulsion energy	319.325853

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'	3116	3105	10.12	250.60	0.10	0.18
2	A'	3110	3099	14.60	110.19	0.14	0.24
3	A'	3100	3089	13.99	91.47	0.75	0.86
4	A'	3089	3079	0.92	89.12	0.67	0.80
5	A'	3079	3068	4.54	45.49	0.40	0.57
6	A'	2780	2771	127.27	162.03	0.30	0.46
7	A'	1678	1672	258.01	108.47	0.36	0.53
8	A'	1573	1568	36.09	101.73	0.56	0.72
9	A'	1558	1552	15.60	16.21	0.54	0.70
10	A'	1476	1471	1.51	1.10	0.65	0.79
11	A'	1444	1439	12.50	3.35	0.28	0.44
12	A'	1380	1376	2.74	2.79	0.28	0.44
13	A'	1321	1317	3.84	1.14	0.69	0.82
14	A'	1301	1297	17.07	0.56	0.33	0.49
15	A'	1184	1180	40.77	16.86	0.26	0.41
16	A'	1158	1154	4.41	5.07	0.43	0.60
17	A'	1154	1150	42.30	18.48	0.21	0.35
18	A'	1071	1067	4.34	0.71	0.12	0.21
19	A'	1014	1011	3.59	7.61	0.04	0.07
20	A'	991	988	1.05	47.17	0.04	0.08
21	A'	813	811	30.72	16.57	0.06	0.11
22	A'	644	642	21.05	2.75	0.30	0.46
23	A'	615	613	0.29	4.66	0.74	0.85
24	A'	429	428	0.34	7.41	0.20	0.34
25	A'	214	213	7.01	0.56	0.42	0.59
26	A"	998	995	1.32	1.26	0.75	0.86
27	A"	985	982	0.26	0.29	0.75	0.86
28	A"	970	967	0.00	0.09	0.75	0.86
29	A"	918	915	0.89	0.64	0.75	0.86
30	A"	843	840	0.01	0.28	0.75	0.86
31	A"	744	742	43.30	0.41	0.75	0.86
32	A"	686	683	26.36	0.01	0.75	0.86
33	A"	452	451	6.11	0.22	0.75	0.86
34	A"	404	402	0.09	0.01	0.75	0.86
35	A"	229	228	6.34	1.01	0.75	0.86
36	A"	112	112	4.26	1.45	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.575
C2	-1.051	-0.364
C3	-0.764	-1.728
C4	0.570	-2.168
C5	1.619	-1.240
C6	1.334	0.128
C7	-0.279	2.034
O8	-1.392	2.540
H9	0.635	2.677
H10	-2.076	-0.001
H11	-1.574	-2.455
H12	0.789	-3.234
H13	2.651	-1.584
H14	2.142	0.858

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4090	2.4267	2.8011	2.4324	1.4064	1.4859	2.4086	2.1958	2.1544	3.4144	3.8893	3.4191	2.1609
C2	1.4090		1.3942	2.4248	2.8100	2.4345	2.5193	2.9242	3.4767	1.0875	2.1558	3.4086	3.8978	3.4189
C3	2.4267	1.3942		1.4045	2.4329	2.8014	3.7939	4.3147	4.6221	2.1687	1.0880	2.1627	3.4185	3.8910
C4	2.8011	2.4248	1.4045		1.4005	2.4196	4.2868	5.1005	4.8449	3.4195	2.1628	1.0882	2.1617	3.4104
C5	2.4324	2.8100	2.4329	1.4005		1.3980	3.7850	4.8335	4.0388	3.8973	3.4164	2.1593	1.0878	2.1630
C6	1.4064	2.4345	2.8014	2.4196	1.3980		2.4967	3.6399	2.6426	3.4120	3.8894	3.4056	2.1606	1.0896
C7	1.4859	2.5193	3.7939	4.2868	3.7850	2.4967		1.2230	1.1172	2.7153	4.6725	5.3750	4.6560	2.6916
O8	2.4086	2.9242	4.3147	5.1005	4.8335	3.6399	1.2230		2.0320	2.6319	4.9988	6.1721	5.7759	3.9143
H9	2.1958	3.4767	4.6221	4.8449	4.0388	2.6426	1.1172	2.0320		3.8107	5.5872	5.9124	4.7138	2.3617
H10	2.1544	1.0875	2.1687	3.4195	3.8973	3.4120	2.7153	2.6319	3.8107		2.5048	4.3191	4.9851	4.3049
H11	3.4144	2.1558	1.0880	2.1628	3.4164	3.8894	4.6725	4.9988	5.5872	2.5048		2.4875	4.3139	4.9790
H12	3.8893	3.4086	2.1627	1.0882	2.1593	3.4056	5.3750	6.1721	5.9124	4.3191	2.4875		2.4879	4.3101
H13	3.4191	3.8978	3.4185	2.1617	1.0878	2.1606	4.6560	5.7759	4.7138	4.9851	4.3139	2.4879		2.4951
H14	2.1609	3.4189	3.8910	3.4104	2.1630	1.0896	2.6916	3.9143	2.3617	4.3049	4.9790	4.3101	2.4951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.926	C1	C2	H10	118.743
C1	C6	C5	120.307	C1	C6	H14	119.396
C1	C7	O8	125.258	C1	C7	H9	114.287
C2	C1	C6	119.702	C2	C1	C7	120.961
C2	C3	C4	120.081	C2	C3	H11	120.063
C3	C2	H10	121.331	C3	C4	C5	120.307
C3	C4	H12	119.837	C4	C3	H11	119.856
C4	C5	C6	119.678	C4	C5	H13	120.108
C5	C4	H12	119.856	C5	C6	H14	120.297
C6	C1	C7	119.337	C6	C5	H13	120.214
O8	C7	H9	120.455

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: BLYP/aug-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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Number	Element	Mulliken
1	C	1.262
2	C	-0.735
3	C	-0.325
4	C	-0.303
5	C	-0.286
6	C	-0.814
7	C	-0.164
8	O	-0.684
9	H	0.375
10	H	0.331
11	H	0.313
12	H	0.379
13	H	0.330
14	H	0.322

	x	y	z	Total
	2.259	-2.703	0.000	3.522
CHELPG
AIM
ESP

	x	y	z
x	14.839	-1.325	0.000
y	-1.325	18.011	0.000
z	0.000	0.000	7.656

<r²>	265.441
(<r²>)^1/2	16.292

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)