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	hartrees
Energy at 0K	-345.270634
Energy at 298.15K
HF Energy	-344.892737
Nuclear repulsion energy	319.519327

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'	3225	3225	9.06	262.28	0.09	0.17
2	A'	3219	3219	9.66	71.08	0.16	0.27
3	A'	3209	3209	10.11	82.82	0.74	0.85
4	A'	3198	3198	0.97	80.73	0.69	0.82
5	A'	3187	3187	3.72	47.80	0.40	0.57
6	A'	2931	2931	106.20	144.53	0.27	0.43
7	A'	1734	1734	247.27	116.86	0.34	0.51
8	A'	1643	1643	27.09	91.83	0.56	0.72
9	A'	1626	1626	16.68	16.43	0.53	0.69
10	A'	1509	1509	1.27	1.13	0.49	0.65
11	A'	1471	1471	12.01	3.04	0.26	0.41
12	A'	1409	1409	5.89	3.41	0.38	0.55
13	A'	1384	1384	6.19	0.69	0.69	0.82
14	A'	1324	1324	14.28	1.16	0.35	0.52
15	A'	1228	1228	59.55	31.87	0.19	0.32
16	A'	1182	1182	15.30	7.97	0.14	0.24
17	A'	1175	1175	1.66	6.27	0.70	0.82
18	A'	1096	1096	4.68	0.89	0.10	0.18
19	A'	1040	1040	2.21	18.53	0.04	0.08
20	A'	1007	1007	0.43	35.77	0.04	0.08
21	A'	836	836	31.64	14.99	0.06	0.12
22	A'	655	655	21.91	3.25	0.29	0.45
23	A'	621	621	0.56	4.51	0.75	0.85
24	A'	440	440	0.27	6.19	0.20	0.33
25	A'	219	219	8.08	0.65	0.44	0.61
26	A"	1027	1027	1.11	1.46	0.75	0.86
27	A"	993	993	0.00	0.02	0.75	0.86
28	A"	985	985	0.00	0.07	0.75	0.86
29	A"	935	935	1.28	0.54	0.75	0.86
30	A"	859	859	0.00	0.45	0.75	0.86
31	A"	756	756	51.27	0.45	0.75	0.86
32	A"	695	695	25.84	0.01	0.75	0.86
33	A"	468	468	7.55	0.15	0.75	0.86
34	A"	416	416	0.10	0.00	0.75	0.86
35	A"	239	239	7.57	0.86	0.75	0.86
36	A"	119	119	4.77	1.21	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.575
C2	-1.049	-0.363
C3	-0.757	-1.728
C4	0.580	-2.162
C5	1.626	-1.231
C6	1.335	0.138
C7	-0.288	2.031
O8	-1.408	2.518
H9	0.614	2.686
H10	-2.077	-0.002
H11	-1.565	-2.460
H12	0.803	-3.230
H13	2.662	-1.572
H14	2.142	0.873

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4074	2.4247	2.7983	2.4305	1.4047	1.4839	2.3996	2.1982	2.1559	3.4149	3.8890	3.4198	2.1629
C2	1.4074		1.3961	2.4269	2.8125	2.4360	2.5120	2.9039	3.4731	1.0899	2.1593	3.4131	3.9026	3.4224
C3	2.4247	1.3961		1.4052	2.4345	2.8034	3.7883	4.2964	4.6222	2.1735	1.0903	2.1653	3.4223	3.8953
C4	2.7983	2.4269	1.4052		1.4011	2.4214	4.2822	5.0853	4.8485	3.4245	2.1655	1.0906	2.1644	3.4143
C5	2.4305	2.8125	2.4345	1.4011		1.3998	3.7822	4.8233	4.0457	3.9022	3.4200	2.1617	1.0901	2.1667
C6	1.4047	2.4360	2.8034	2.4214	1.3998		2.4934	3.6316	2.6479	3.4151	3.8937	3.4098	2.1643	1.0919
C7	1.4839	2.5120	3.7883	4.2822	3.7822	2.4934		1.2212	1.1148	2.7079	4.6688	5.3728	4.6563	2.6920
O8	2.3996	2.9039	4.2964	5.0853	4.8233	3.6316	1.2212		2.0286	2.6078	4.9809	6.1590	5.7699	3.9126
H9	2.1982	3.4731	4.6222	4.8485	4.0457	2.6479	1.1148	2.0286		3.8035	5.5883	5.9189	4.7246	2.3710
H10	2.1559	1.0899	2.1735	3.4245	3.9022	3.4151	2.7079	2.6078	3.8035		2.5107	4.3264	4.9923	4.3093
H11	3.4149	2.1593	1.0903	2.1655	3.4200	3.8937	4.6688	4.9809	5.5883	2.5107		2.4906	4.3195	4.9856
H12	3.8890	3.4131	2.1653	1.0906	2.1617	3.4098	5.3728	6.1590	5.9189	4.3264	2.4906		2.4907	4.3162
H13	3.4198	3.9026	3.4223	2.1644	1.0901	2.1643	4.6563	5.7699	4.7246	4.9923	4.3195	2.4907		2.4997
H14	2.1629	3.4224	3.8953	3.4143	2.1667	1.0919	2.6920	3.9126	2.3710	4.3093	4.9856	4.3162	2.4997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.738	C1	C2	H10	118.824
C1	C6	C5	120.143	C1	C6	H14	119.548
C1	C7	O8	124.732	C1	C7	H9	114.792
C2	C1	C6	120.056	C2	C1	C7	120.618
C2	C3	C4	120.072	C2	C3	H11	120.062
C3	C2	H10	121.438	C3	C4	C5	120.340
C3	C4	H12	119.828	C4	C3	H11	119.865
C4	C5	C6	119.651	C4	C5	H13	120.122
C5	C4	H12	119.832	C5	C6	H14	120.310
C6	C1	C7	119.326	C6	C5	H13	120.228
O8	C7	H9	120.476

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B2PLYP/aug-cc-pVDZ

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	1.422
2	C	0.437
3	C	0.570
4	C	0.395
5	C	0.478
6	C	0.369
7	C	0.846
8	O	-0.588
9	H	-0.443
10	H	-0.796
11	H	-0.633
12	H	-0.621
13	H	-0.637
14	H	-0.797

	x	y	z	Total
	2.331	-2.524	0.000	3.436
CHELPG
AIM
ESP

	x	y	z
x	14.402	-1.251	0.001
y	-1.251	17.075	-0.002
z	0.001	-0.002	7.520

<r²>	264.742
(<r²>)^1/2	16.271

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)