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	hartrees
Energy at 0K	-345.212263
Energy at 298.15K
HF Energy	-345.212263
Nuclear repulsion energy	320.954703

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'	3228	3104	8.53	266.23	0.09	0.17
2	A'	3222	3098	7.82	65.99	0.16	0.28
3	A'	3212	3089	8.49	82.09	0.75	0.85
4	A'	3201	3078	0.90	79.93	0.69	0.82
5	A'	3190	3068	3.13	46.57	0.39	0.56
6	A'	2924	2812	105.58	142.40	0.28	0.44
7	A'	1799	1730	287.96	114.36	0.35	0.52
8	A'	1671	1607	30.88	92.62	0.56	0.71
9	A'	1654	1590	12.08	10.86	0.56	0.72
10	A'	1520	1462	1.54	1.16	0.49	0.66
11	A'	1482	1425	13.17	1.98	0.32	0.49
12	A'	1410	1356	6.93	2.61	0.58	0.74
13	A'	1391	1337	8.34	0.46	0.72	0.84
14	A'	1321	1270	15.19	1.46	0.29	0.45
15	A'	1237	1189	61.65	32.26	0.18	0.30
16	A'	1180	1134	15.40	7.93	0.14	0.25
17	A'	1174	1129	1.49	6.22	0.72	0.84
18	A'	1102	1059	5.95	1.16	0.08	0.14
19	A'	1051	1010	2.94	22.93	0.04	0.07
20	A'	1013	974	0.13	28.13	0.04	0.07
21	A'	844	811	31.24	13.42	0.06	0.11
22	A'	658	633	23.32	2.85	0.29	0.45
23	A'	622	598	0.56	4.43	0.75	0.85
24	A'	442	425	0.21	5.93	0.21	0.34
25	A'	216	208	8.28	0.59	0.43	0.61
26	A"	1037	997	1.25	1.45	0.75	0.86
27	A"	1010	971	0.02	0.05	0.75	0.86
28	A"	998	959	0.00	0.05	0.75	0.86
29	A"	943	907	1.31	0.52	0.75	0.86
30	A"	864	831	0.00	0.30	0.75	0.86
31	A"	764	734	41.64	0.33	0.75	0.86
32	A"	706	679	36.33	0.02	0.75	0.86
33	A"	468	450	7.48	0.15	0.75	0.86
34	A"	417	401	0.11	0.00	0.75	0.86
35	A"	239	230	7.65	0.83	0.75	0.86
36	A"	121	116	4.60	1.23	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.573
C2	-1.044	-0.362
C3	-0.753	-1.720
C4	0.578	-2.151
C5	1.620	-1.224
C6	1.329	0.138
C7	-0.290	2.022
O8	-1.402	2.504
H9	0.613	2.679
H10	-2.071	0.002
H11	-1.561	-2.452
H12	0.802	-3.219
H13	2.655	-1.565
H14	2.136	0.874

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4009	2.4134	2.7845	2.4193	1.3983	1.4778	2.3860	2.1937	2.1487	3.4042	3.8755	3.4091	2.1567
C2	1.4009		1.3892	2.4145	2.7993	2.4245	2.5001	2.8878	3.4628	1.0903	2.1537	3.4011	3.8897	3.4109
C3	2.4134	1.3892		1.3985	2.4237	2.7904	3.7707	4.2734	4.6065	2.1688	1.0906	2.1592	3.4117	3.8825
C4	2.7845	2.4145	1.3985		1.3945	2.4092	4.2622	5.0582	4.8304	3.4136	2.1599	1.0910	2.1587	3.4030
C5	2.4193	2.7993	2.4237	1.3945		1.3929	3.7661	4.7986	4.0313	3.8893	3.4095	2.1557	1.0904	2.1612
C6	1.3983	2.4245	2.7904	2.4092	1.3929		2.4838	3.6129	2.6403	3.4031	3.8809	3.3979	2.1587	1.0922
C7	1.4778	2.5001	3.7707	4.2622	3.7661	2.4838		1.2119	1.1163	2.6937	4.6515	5.3532	4.6411	2.6830
O8	2.3860	2.8878	4.2734	5.0582	4.7986	3.6129	1.2119		2.0221	2.5900	4.9586	6.1320	5.7459	3.8945
H9	2.1937	3.4628	4.6065	4.8304	4.0313	2.6403	1.1163	2.0221		3.7913	5.5730	5.9011	4.7103	2.3615
H10	2.1487	1.0903	2.1688	3.4136	3.8893	3.4031	2.6937	2.5900	3.7913		2.5066	4.3159	4.9797	4.2965
H11	3.4042	2.1537	1.0906	2.1599	3.4095	3.8809	4.6515	4.9586	5.5730	2.5066		2.4840	4.3088	4.9731
H12	3.8755	3.4011	2.1592	1.0910	2.1557	3.3979	5.3532	6.1320	5.9011	4.3159	2.4840		2.4841	4.3050
H13	3.4091	3.8897	3.4117	2.1587	1.0904	2.1587	4.6411	5.7459	4.7103	4.9797	4.3088	2.4841		2.4942
H14	2.1567	3.4109	3.8825	3.4030	2.1612	1.0922	2.6830	3.8945	2.3615	4.2965	4.9731	4.3050	2.4942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.769	C1	C2	H10	118.675
C1	C6	C5	120.166	C1	C6	H14	119.485
C1	C7	O8	124.722	C1	C7	H9	114.766
C2	C1	C6	120.030	C2	C1	C7	120.547
C2	C3	C4	120.026	C2	C3	H11	120.090
C3	C2	H10	121.556	C3	C4	C5	120.402
C3	C4	H12	119.795	C4	C3	H11	119.884
C4	C5	C6	119.607	C4	C5	H13	120.134
C5	C4	H12	119.803	C5	C6	H14	120.349
C6	C1	C7	119.423	C6	C5	H13	120.258
O8	C7	H9	120.512

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: PBE1PBE/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	1.721
2	C	0.396
3	C	0.454
4	C	0.293
5	C	0.352
6	C	0.316
7	C	0.719
8	O	-0.617
9	H	-0.389
10	H	-0.751
11	H	-0.584
12	H	-0.570
13	H	-0.588
14	H	-0.751

	x	y	z	Total
	2.334	-2.560	0.000	3.464
CHELPG
AIM
ESP

	x	y	z
x	14.181	-1.221	0.000
y	-1.221	16.850	0.000
z	0.000	0.000	7.379

<r²>	262.073
(<r²>)^1/2	16.189

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)