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	hartrees
Energy at 0K	-345.471492
Energy at 298.15K
HF Energy	-345.471492
Nuclear repulsion energy	320.541243

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'	3148	3104	11.41	223.75	0.13	0.24
2	A'	3141	3097	20.33	131.99	0.14	0.25
3	A'	3131	3087	18.43	91.92	0.75	0.86
4	A'	3119	3075	1.37	92.29	0.68	0.81
5	A'	3108	3065	5.88	46.13	0.44	0.61
6	A'	2795	2756	150.31	159.85	0.29	0.45
7	A'	1719	1695	236.88	78.09	0.37	0.54
8	A'	1602	1580	33.51	84.25	0.53	0.69
9	A'	1586	1563	13.90	10.95	0.50	0.67
10	A'	1492	1471	1.01	0.91	0.44	0.61
11	A'	1458	1438	13.65	2.44	0.25	0.40
12	A'	1393	1374	3.96	2.79	0.37	0.54
13	A'	1347	1329	4.28	0.69	0.74	0.85
14	A'	1315	1296	16.69	1.13	0.48	0.65
15	A'	1202	1185	50.86	19.14	0.27	0.43
16	A'	1168	1152	16.06	6.03	0.18	0.31
17	A'	1166	1150	17.23	10.71	0.41	0.58
18	A'	1083	1068	4.87	0.61	0.23	0.38
19	A'	1026	1012	2.52	8.93	0.09	0.17
20	A'	1002	988	0.81	34.07	0.08	0.14
21	A'	825	814	31.09	12.42	0.11	0.20
22	A'	652	642	20.92	3.04	0.32	0.49
23	A'	620	611	0.34	5.38	0.75	0.86
24	A'	435	429	0.33	6.89	0.31	0.47
25	A'	219	216	6.88	0.56	0.50	0.67
26	A"	1006	991	0.86	3.20	0.75	0.86
27	A"	987	973	0.04	0.30	0.75	0.86
28	A"	969	956	0.02	0.15	0.75	0.86
29	A"	919	906	1.06	0.24	0.75	0.86
30	A"	843	832	0.02	0.86	0.75	0.86
31	A"	745	735	37.89	0.18	0.75	0.86
32	A"	690	680	29.31	0.07	0.75	0.86
33	A"	453	447	5.71	0.27	0.75	0.86
34	A"	406	400	0.07	0.00	0.75	0.86
35	A"	231	228	6.24	0.99	0.75	0.86
36	A"	116	114	3.54	2.11	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.573
C2	-1.046	-0.363
C3	-0.758	-1.722
C4	0.572	-2.157
C5	1.617	-1.232
C6	1.330	0.132
C7	-0.284	2.025
O8	-1.394	2.522
H9	0.629	2.668
H10	-2.068	0.001
H11	-1.565	-2.450
H12	0.793	-3.221
H13	2.648	-1.573
H14	2.134	0.864

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4035	2.4176	2.7898	2.4230	1.4011	1.4797	2.3964	2.1872	2.1461	3.4040	3.8762	3.4084	2.1540
C2	1.4035		1.3895	2.4161	2.8008	2.4266	2.5068	2.9063	3.4628	1.0855	2.1503	3.3985	3.8867	3.4086
C3	2.4176	1.3895		1.3998	2.4256	2.7926	3.7776	4.2921	4.6043	2.1649	1.0862	2.1570	3.4094	3.8804
C4	2.7898	2.4161	1.3998		1.3961	2.4113	4.2694	5.0760	4.8256	3.4105	2.1573	1.0864	2.1562	3.4014
C5	2.4230	2.8008	2.4256	1.3961		1.3931	3.7710	4.8121	4.0224	3.8860	3.4074	2.1537	1.0860	2.1584
C6	1.4011	2.4266	2.7926	2.4113	1.3931		2.4880	3.6240	2.6310	3.4007	3.8788	3.3957	2.1550	1.0879
C7	1.4797	2.5068	3.7776	4.2694	3.7710	2.4880		1.2160	1.1167	2.6983	4.6547	5.3559	4.6417	2.6828
O8	2.3964	2.9063	4.2921	5.0760	4.8121	3.6240	1.2160		2.0283	2.6099	4.9749	6.1458	5.7541	3.8986
H9	2.1872	3.4628	4.6043	4.8256	4.0224	2.6310	1.1167	2.0283		3.7932	5.5681	5.8913	4.6970	2.3493
H10	2.1461	1.0855	2.1649	3.4105	3.8860	3.4007	2.6983	2.6099	3.7932		2.5018	4.3093	4.9720	4.2904
H11	3.4040	2.1503	1.0862	2.1573	3.4074	3.8788	4.6547	4.9749	5.5681	2.5018		2.4811	4.3032	4.9666
H12	3.8762	3.3985	2.1570	1.0864	2.1537	3.3957	5.3559	6.1458	5.8913	4.3093	2.4811		2.4812	4.2999
H13	3.4084	3.8867	3.4094	2.1562	1.0860	2.1550	4.6417	5.7541	4.6970	4.9720	4.3032	2.4812		2.4908
H14	2.1540	3.4086	3.8804	3.4014	2.1584	1.0879	2.6828	3.8986	2.3493	4.2904	4.9666	4.2999	2.4908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.895	C1	C2	H10	118.571
C1	C6	C5	120.254	C1	C6	H14	119.334
C1	C7	O8	125.199	C1	C7	H9	114.056
C2	C1	C6	119.809	C2	C1	C7	120.760
C2	C3	C4	120.038	C2	C3	H11	120.089
C3	C2	H10	121.534	C3	C4	C5	120.349
C3	C4	H12	119.821	C4	C3	H11	119.872
C4	C5	C6	119.654	C4	C5	H13	120.105
C5	C4	H12	119.830	C5	C6	H14	120.412
C6	C1	C7	119.431	C6	C5	H13	120.241
O8	C7	H9	120.745

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B97D3/cc-pVTZ

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	0.028
2	C	-0.087
3	C	-0.092
4	C	-0.080
5	C	-0.092
6	C	-0.096
7	C	0.135
8	O	-0.256
9	H	0.027
10	H	0.111
11	H	0.103
12	H	0.104
13	H	0.100
14	H	0.093

	x	y	z	Total
	2.162	-2.576	0.000	3.363
CHELPG
AIM
ESP

	x	y	z
x	13.842	-1.174	0.000
y	-1.174	16.751	0.000
z	0.000	0.000	5.911

<r²>	262.755
(<r²>)^1/2	16.210

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)