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	hartrees
Energy at 0K	-345.277884
Energy at 298.15K
HF Energy	-345.277884
Nuclear repulsion energy	322.544595

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'	3213	3213	8.89	275.12	0.10	0.18
2	A'	3207	3207	7.63	43.69	0.22	0.36
3	A'	3198	3198	6.99	80.19	0.75	0.86
4	A'	3185	3185	1.02	77.48	0.70	0.82
5	A'	3174	3174	3.03	42.41	0.37	0.54
6	A'	2901	2901	106.33	136.88	0.29	0.45
7	A'	1814	1814	290.25	110.98	0.35	0.52
8	A'	1664	1664	30.42	88.87	0.56	0.72
9	A'	1647	1647	9.81	9.02	0.58	0.73
10	A'	1529	1529	0.90	1.22	0.51	0.67
11	A'	1492	1492	12.98	1.80	0.29	0.45
12	A'	1420	1420	7.35	1.79	0.48	0.65
13	A'	1376	1376	6.12	1.16	0.75	0.86
14	A'	1336	1336	16.10	1.22	0.32	0.48
15	A'	1233	1233	61.51	30.16	0.19	0.32
16	A'	1186	1186	21.61	9.93	0.11	0.21
17	A'	1181	1181	1.88	6.25	0.71	0.83
18	A'	1105	1105	5.37	1.05	0.08	0.14
19	A'	1051	1051	2.02	24.14	0.04	0.08
20	A'	998	998	0.04	26.17	0.04	0.07
21	A'	839	839	32.55	11.07	0.07	0.13
22	A'	661	661	22.56	2.79	0.27	0.43
23	A'	623	623	0.50	4.51	0.75	0.85
24	A'	442	442	0.30	5.58	0.21	0.34
25	A'	215	215	8.08	0.57	0.43	0.60
26	A"	1040	1040	1.13	1.39	0.75	0.86
27	A"	1026	1026	0.05	0.07	0.75	0.86
28	A"	1012	1012	0.01	0.06	0.75	0.86
29	A"	953	953	1.23	0.65	0.75	0.86
30	A"	874	874	0.01	0.48	0.75	0.86
31	A"	763	763	56.17	0.43	0.75	0.86
32	A"	695	695	21.03	0.00	0.75	0.86
33	A"	461	461	6.74	0.16	0.75	0.86
34	A"	415	415	0.10	0.01	0.75	0.86
35	A"	235	235	7.62	0.83	0.75	0.86
36	A"	117	117	4.70	1.21	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.568
C2	-1.040	-0.360
C3	-0.753	-1.712
C4	0.570	-2.142
C5	1.609	-1.222
C6	1.321	0.133
C7	-0.285	2.015
O8	-1.386	2.499
H9	0.619	2.661
H10	-2.060	0.004
H11	-1.557	-2.438
H12	0.791	-3.203
H13	2.637	-1.562
H14	2.123	0.865

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3939	2.4015	2.7700	2.4072	1.3911	1.4739	2.3770	2.1824	2.1363	3.3856	3.8537	3.3903	2.1436
C2	1.3939		1.3819	2.4017	2.7852	2.4120	2.4917	2.8803	3.4466	1.0834	2.1413	3.3816	3.8683	3.3916
C3	2.4015	1.3819		1.3916	2.4120	2.7764	3.7558	4.2586	4.5833	2.1568	1.0833	2.1467	3.3934	3.8618
C4	2.7700	2.4017	1.3916		1.3873	2.3965	4.2438	5.0371	4.8038	3.3948	2.1479	1.0837	2.1466	3.3847
C5	2.4072	2.7852	2.4120	1.3873		1.3859	3.7499	4.7770	4.0077	3.8683	3.3912	2.1432	1.0831	2.1500
C6	1.3911	2.4120	2.7764	2.3965	1.3859		2.4734	3.5956	2.6236	3.3841	3.8597	3.3786	2.1463	1.0854
C7	1.4739	2.4917	3.7558	4.2438	3.7499	2.4734		1.2035	1.1111	2.6827	4.6307	5.3275	4.6184	2.6678
O8	2.3770	2.8803	4.2586	5.0371	4.7770	3.5956	1.2035		2.0115	2.5852	4.9402	6.1041	5.7170	3.8709
H9	2.1824	3.4466	4.5833	4.8038	4.0077	2.6236	1.1111	2.0115		3.7737	5.5440	5.8671	4.6810	2.3426
H10	2.1363	1.0834	2.1568	3.3948	3.8683	3.3841	2.6827	2.5852	3.7737		2.4927	4.2911	4.9514	4.2710
H11	3.3856	2.1413	1.0833	2.1479	3.3912	3.8597	4.6307	4.9402	5.5440	2.4927		2.4698	4.2846	4.9451
H12	3.8537	3.3816	2.1467	1.0837	2.1432	3.3786	5.3275	6.1041	5.8671	4.2911	2.4698		2.4700	4.2811
H13	3.3903	3.8683	3.3934	2.1466	1.0831	2.1463	4.6184	5.7170	4.6810	4.9514	4.2846	2.4700		2.4814
H14	2.1436	3.3916	3.8618	3.3847	2.1500	1.0854	2.6678	3.8709	2.3426	4.2710	4.9451	4.2811	2.4814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.797	C1	C2	H10	118.624
C1	C6	C5	120.188	C1	C6	H14	119.385
C1	C7	O8	124.890	C1	C7	H9	114.462
C2	C1	C6	120.014	C2	C1	C7	120.631
C2	C3	C4	119.983	C2	C3	H11	120.106
C3	C2	H10	121.579	C3	C4	C5	120.444
C3	C4	H12	119.763	C4	C3	H11	119.910
C4	C5	C6	119.573	C4	C5	H13	120.163
C5	C4	H12	119.792	C5	C6	H14	120.427
C6	C1	C7	119.355	C6	C5	H13	120.264
O8	C7	H9	120.648

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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	0.753
2	C	0.224
3	C	-0.093
4	C	-0.177
5	C	-0.142
6	C	-0.850
7	C	0.342
8	O	-0.674
9	H	0.085
10	H	0.122
11	H	0.104
12	H	0.101
13	H	0.105
14	H	0.099

	x	y	z	Total
	2.301	-2.550	0.000	3.434
CHELPG
AIM
ESP

	x	y	z
x	13.946	-1.183	0.000
y	-1.183	16.568	0.000
z	0.000	0.000	7.276

<r²>	259.850
(<r²>)^1/2	16.120

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)