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	hartrees
Energy at 0K	-345.441190
Energy at 298.15K
HF Energy	-345.441190
Nuclear repulsion energy	318.147575

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'	3132	3107	9.81	159.90	0.13	0.23
2	A'	3123	3097	25.14	164.61	0.12	0.22
3	A'	3112	3087	24.07	89.19	0.75	0.86
4	A'	3101	3076	1.70	93.60	0.68	0.81
5	A'	3090	3065	6.64	44.15	0.46	0.63
6	A'	2788	2765	156.12	126.44	0.31	0.47
7	A'	1714	1700	199.94	71.06	0.34	0.51
8	A'	1595	1582	29.26	82.75	0.53	0.69
9	A'	1578	1565	13.22	12.67	0.53	0.69
10	A'	1490	1478	1.32	0.62	0.33	0.49
11	A'	1457	1445	11.47	1.82	0.23	0.37
12	A'	1401	1390	5.35	4.26	0.60	0.75
13	A'	1340	1329	4.02	0.67	0.75	0.86
14	A'	1310	1300	15.84	1.24	0.58	0.73
15	A'	1194	1184	42.32	15.69	0.34	0.51
16	A'	1167	1158	9.30	5.86	0.41	0.58
17	A'	1163	1154	30.60	14.10	0.36	0.53
18	A'	1078	1069	3.87	0.72	0.32	0.49
19	A'	1019	1010	1.27	8.71	0.11	0.20
20	A'	988	980	0.78	25.79	0.10	0.19
21	A'	817	810	27.71	12.07	0.14	0.25
22	A'	644	639	20.08	2.86	0.40	0.58
23	A'	614	609	0.30	5.64	0.75	0.86
24	A'	430	427	0.22	7.08	0.35	0.52
25	A'	215	214	6.76	0.55	0.56	0.72
26	A"	997	989	0.26	7.31	0.75	0.86
27	A"	967	959	0.02	0.19	0.75	0.86
28	A"	942	935	0.12	0.03	0.75	0.86
29	A"	906	898	1.34	1.29	0.75	0.86
30	A"	839	832	0.03	6.99	0.75	0.86
31	A"	741	735	36.32	2.49	0.75	0.86
32	A"	682	677	15.02	0.21	0.75	0.86
33	A"	455	451	2.82	0.61	0.75	0.86
34	A"	406	403	0.13	0.02	0.75	0.86
35	A"	235	233	5.01	1.16	0.75	0.86
36	A"	122	121	3.36	2.60	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.580
C2	-1.047	-0.371
C3	-0.748	-1.739
C4	0.596	-2.168
C5	1.642	-1.226
C6	1.344	0.145
C7	-0.306	2.037
O8	-1.437	2.519
H9	0.601	2.699
H10	-2.078	-0.010
H11	-1.556	-2.477
H12	0.826	-3.237
H13	2.682	-1.563
H14	2.149	0.888

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4145	2.4369	2.8116	2.4410	1.4122	1.4883	2.4135	2.2027	2.1604	3.4301	3.9057	3.4333	2.1709
C2	1.4145		1.4001	2.4341	2.8212	2.4455	2.5190	2.9163	3.4847	1.0931	2.1662	3.4237	3.9150	3.4349
C3	2.4369	1.4001		1.4104	2.4441	2.8152	3.8014	4.3134	4.6389	2.1819	1.0939	2.1730	3.4351	3.9107
C4	2.8116	2.4341	1.4104		1.4072	2.4307	4.2998	5.1084	4.8669	3.4361	2.1737	1.0942	2.1728	3.4275
C5	2.4410	2.8212	2.4441	1.4072		1.4036	3.8002	4.8485	4.0613	3.9140	3.4334	2.1700	1.0938	2.1741
C6	1.4122	2.4455	2.8152	2.4307	1.4036		2.5099	3.6563	2.6599	3.4254	3.9091	3.4218	2.1701	1.0955
C7	1.4883	2.5190	3.8014	4.2998	3.8002	2.5099		1.2297	1.1236	2.7069	4.6830	5.3940	4.6784	2.7109
O8	2.4135	2.9163	4.3134	5.1084	4.8485	3.6563	1.2297		2.0465	2.6084	4.9969	6.1851	5.7994	3.9401
H9	2.2027	3.4847	4.6389	4.8669	4.0613	2.6599	1.1236	2.0465		3.8102	5.6074	5.9408	4.7431	2.3830
H10	2.1604	1.0931	2.1819	3.4361	3.9140	3.4254	2.7069	2.6084	3.8102		2.5217	4.3419	5.0078	4.3216
H11	3.4301	2.1662	1.0939	2.1737	3.4334	3.9091	4.6830	4.9969	5.6074	2.5217		2.5004	4.3359	5.0046
H12	3.9057	3.4237	2.1730	1.0942	2.1700	3.4218	5.3940	6.1851	5.9408	4.3419	2.5004		2.5003	4.3320
H13	3.4333	3.9150	3.4351	2.1728	1.0938	2.1701	4.6784	5.7994	4.7431	5.0078	4.3359	2.5003		2.5078
H14	2.1709	3.4349	3.9107	3.4275	2.1741	1.0955	2.7109	3.9401	2.3830	4.3216	5.0046	4.3320	2.5078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.945	C1	C2	H10	118.423
C1	C6	C5	120.204	C1	C6	H14	119.388
C1	C7	O8	124.969	C1	C7	H9	114.268
C2	C1	C6	119.796	C2	C1	C7	120.385
C2	C3	C4	120.006	C2	C3	H11	120.078
C3	C2	H10	121.632	C3	C4	C5	120.333
C3	C4	H12	119.837	C4	C3	H11	119.915
C4	C5	C6	119.717	C4	C5	H13	120.116
C5	C4	H12	119.830	C5	C6	H14	120.409
C6	C1	C7	119.819	C6	C5	H13	120.167
O8	C7	H9	120.763

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: BLYP/6-31G*

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	0.151
2	C	-0.142
3	C	-0.100
4	C	-0.091
5	C	-0.102
6	C	-0.161
7	C	0.163
8	O	-0.381
9	H	0.079
10	H	0.133
11	H	0.113
12	H	0.113
13	H	0.112
14	H	0.112

	x	y	z	Total
	2.108	-2.498	0.000	3.269
CHELPG
AIM
ESP

	x	y	z
x	12.901	-1.221	0.000
y	-1.221	15.725	0.000
z	0.000	0.000	3.889

<r²>	265.728
(<r²>)^1/2	16.301

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)