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	hartrees
Energy at 0K	-345.330022
Energy at 298.15K	-345.322581
HF Energy	-345.573456
Nuclear repulsion energy	320.570193

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'	3220	3092	7.02	144.24	0.13	0.24
2	A'	3210	3083	19.52	156.66	0.12	0.21
3	A'	3200	3073	19.81	80.64	0.75	0.86
4	A'	3188	3062	1.79	88.68	0.69	0.82
5	A'	3178	3052	5.51	43.50	0.46	0.63
6	A'	2908	2792	136.04	119.47	0.30	0.46
7	A'	1800	1729	229.49	77.94	0.34	0.51
8	A'	1660	1594	28.29	82.02	0.53	0.69
9	A'	1642	1577	11.72	10.46	0.55	0.71
10	A'	1540	1478	0.72	0.92	0.29	0.45
11	A'	1503	1443	11.71	1.32	0.24	0.38
12	A'	1441	1384	8.57	3.94	0.68	0.81
13	A'	1370	1316	4.66	1.10	0.74	0.85
14	A'	1347	1294	17.19	1.44	0.49	0.66
15	A'	1234	1185	54.58	21.37	0.29	0.45
16	A'	1199	1151	22.72	7.82	0.16	0.27
17	A'	1194	1147	4.46	9.79	0.66	0.79
18	A'	1110	1066	3.91	0.67	0.29	0.45
19	A'	1051	1009	1.28	9.71	0.11	0.20
20	A'	1018	978	0.51	24.11	0.10	0.18
21	A'	843	809	30.55	10.48	0.15	0.26
22	A'	662	636	23.40	2.71	0.38	0.55
23	A'	631	606	0.38	5.53	0.75	0.86
24	A'	443	426	0.18	5.72	0.35	0.52
25	A'	221	212	7.60	0.59	0.56	0.72
26	A"	1036	995	0.17	7.36	0.75	0.86
27	A"	1008	968	0.02	0.15	0.75	0.86
28	A"	984	945	0.12	0.01	0.75	0.86
29	A"	940	903	1.64	0.99	0.75	0.86
30	A"	869	834	0.03	5.49	0.75	0.86
31	A"	765	735	42.15	1.83	0.75	0.86
32	A"	704	676	17.47	0.19	0.75	0.86
33	A"	467	449	3.56	0.45	0.75	0.86
34	A"	420	403	0.14	0.03	0.75	0.86
35	A"	240	231	6.35	1.23	0.75	0.86
36	A"	125	120	4.22	2.41	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.575
C2	-1.039	-0.368
C3	-0.742	-1.726
C4	0.592	-2.151
C5	1.630	-1.217
C6	1.334	0.146
C7	-0.306	2.024
O8	-1.427	2.496
H9	0.589	2.685
H10	-2.064	-0.010
H11	-1.544	-2.459
H12	0.821	-3.213
H13	2.664	-1.550
H14	2.134	0.883

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4033	2.4183	2.7896	2.4225	1.4010	1.4804	2.3928	2.1910	2.1458	3.4050	3.8765	3.4082	2.1560
C2	1.4033		1.3908	2.4168	2.8014	2.4277	2.5014	2.8900	3.4604	1.0858	2.1518	3.3998	3.8879	3.4108
C3	2.4183	1.3908		1.4001	2.4268	2.7952	3.7754	4.2777	4.6084	2.1668	1.0866	2.1575	3.4111	3.8834
C4	2.7896	2.4168	1.4001		1.3969	2.4132	4.2699	5.0665	4.8363	3.4118	2.1586	1.0869	2.1576	3.4031
C5	2.4225	2.8014	2.4268	1.3969		1.3942	3.7746	4.8093	4.0385	3.8869	3.4094	2.1546	1.0864	2.1590
C6	1.4010	2.4277	2.7952	2.4132	1.3942		2.4928	3.6253	2.6466	3.4015	3.8818	3.3979	2.1557	1.0882
C7	1.4804	2.5014	3.7754	4.2699	3.7746	2.4928		1.2163	1.1132	2.6885	4.6510	5.3568	4.6469	2.6932
O8	2.3928	2.8900	4.2777	5.0665	4.8093	3.6253	1.2163		2.0247	2.5860	4.9570	6.1360	5.7540	3.9089
H9	2.1910	3.4604	4.6084	4.8363	4.0385	2.6466	1.1132	2.0247		3.7825	5.5698	5.9033	4.7166	2.3738
H10	2.1458	1.0858	2.1668	3.4118	3.8869	3.4015	2.6885	2.5860	3.7825		2.5041	4.3114	4.9734	4.2923
H11	3.4050	2.1518	1.0866	2.1586	3.4094	3.8818	4.6510	4.9570	5.5698	2.5041		2.4827	4.3058	4.9700
H12	3.8765	3.3998	2.1575	1.0869	2.1546	3.3979	5.3568	6.1360	5.9033	4.3114	2.4827		2.4827	4.3015
H13	3.4082	3.8879	3.4111	2.1576	1.0864	2.1557	4.6469	5.7540	4.7166	4.9734	4.3058	2.4827		2.4902
H14	2.1560	3.4108	3.8834	3.4031	2.1590	1.0882	2.6932	3.9089	2.3738	4.2923	4.9700	4.3015	2.4902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.886	C1	C2	H10	118.715
C1	C6	C5	120.177	C1	C6	H14	119.607
C1	C7	O8	124.903	C1	C7	H9	114.076
C2	C1	C6	119.941	C2	C1	C7	120.222
C2	C3	C4	119.990	C2	C3	H11	120.058
C3	C2	H10	121.399	C3	C4	C5	120.334
C3	C4	H12	119.811	C4	C3	H11	119.952
C4	C5	C6	119.672	C4	C5	H13	120.183
C5	C4	H12	119.856	C5	C6	H14	120.216
C6	C1	C7	119.837	C6	C5	H13	120.145
O8	C7	H9	121.021

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: G3B3

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	0.095
2	C	-0.156
3	C	-0.131
4	C	-0.119
5	C	-0.132
6	C	-0.177
7	C	0.194
8	O	-0.406
9	H	0.102
10	H	0.164
11	H	0.142
12	H	0.141
13	H	0.140
14	H	0.141

	x	y	z	Total
	2.215	-2.450	0.000	3.303
CHELPG
AIM
ESP

<r²>	262.064
(<r²>)^1/2	16.188

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: G3B3

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)