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	hartrees
Energy at 0K	-345.419919
Energy at 298.15K
HF Energy	-345.419919
Nuclear repulsion energy	321.555374

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'	3251	3078	8.11	226.41	0.11	0.21
2	A'	3245	3073	10.53	63.30	0.16	0.28
3	A'	3236	3065	9.60	86.09	0.74	0.85
4	A'	3225	3054	1.25	73.35	0.74	0.85
5	A'	3210	3040	5.04	54.25	0.39	0.56
6	A'	2976	2818	117.71	114.78	0.29	0.45
7	A'	1871	1771	239.84	74.92	0.34	0.51
8	A'	1695	1606	20.86	69.53	0.53	0.69
9	A'	1680	1591	8.76	8.18	0.58	0.73
10	A'	1552	1469	0.56	1.23	0.28	0.44
11	A'	1513	1433	11.61	0.81	0.27	0.43
12	A'	1444	1367	13.81	4.63	0.75	0.85
13	A'	1363	1290	4.99	1.26	0.74	0.85
14	A'	1344	1273	16.59	1.68	0.42	0.59
15	A'	1247	1181	55.86	25.81	0.26	0.41
16	A'	1198	1135	15.24	8.44	0.27	0.42
17	A'	1189	1126	0.59	8.15	0.75	0.86
18	A'	1117	1057	3.86	0.63	0.26	0.41
19	A'	1063	1007	1.00	13.20	0.11	0.19
20	A'	1022	967	0.04	18.70	0.10	0.18
21	A'	849	804	33.12	8.93	0.17	0.30
22	A'	662	627	24.65	2.84	0.38	0.55
23	A'	627	594	0.52	5.33	0.75	0.86
24	A'	445	421	0.15	4.78	0.36	0.53
25	A'	225	213	8.06	0.61	0.55	0.71
26	A"	1049	993	0.36	8.31	0.75	0.86
27	A"	1029	975	0.00	0.37	0.75	0.86
28	A"	1006	953	0.12	0.01	0.75	0.86
29	A"	954	904	1.63	1.12	0.75	0.86
30	A"	882	835	0.02	5.79	0.75	0.86
31	A"	769	729	50.09	1.86	0.75	0.86
32	A"	709	672	18.97	0.17	0.75	0.86
33	A"	464	440	4.81	0.40	0.75	0.86
34	A"	419	397	0.11	0.03	0.75	0.86
35	A"	239	226	7.62	1.43	0.75	0.86
36	A"	123	116	4.56	2.35	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.571
C2	-1.034	-0.369
C3	-0.731	-1.723
C4	0.602	-2.140
C5	1.634	-1.204
C6	1.331	0.154
C7	-0.317	2.020
O8	-1.438	2.470
H9	0.566	2.693
H10	-2.059	-0.012
H11	-1.529	-2.459
H12	0.835	-3.200
H13	2.668	-1.533
H14	2.126	0.896

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3974	2.4085	2.7770	2.4127	1.3947	1.4824	2.3817	2.1959	2.1405	3.3947	3.8629	3.3981	2.1508
C2	1.3974		1.3880	2.4106	2.7952	2.4218	2.4935	2.8671	3.4545	1.0858	2.1487	3.3928	3.8805	3.4038
C3	2.4085	1.3880		1.3964	2.4212	2.7887	3.7657	4.2522	4.6030	2.1662	1.0855	2.1530	3.4044	3.8765
C4	2.7770	2.4106	1.3964		1.3930	2.4069	4.2595	5.0407	4.8330	3.4070	2.1544	1.0859	2.1533	3.3973
C5	2.4127	2.7952	2.4212	1.3930		1.3915	3.7679	4.7890	4.0409	3.8806	3.4026	2.1497	1.0853	2.1574
C6	1.3947	2.4218	2.7887	2.4069	1.3915		2.4891	3.6099	2.6519	3.3943	3.8742	3.3906	2.1528	1.0879
C7	1.4824	2.4935	3.7657	4.2595	3.7679	2.4891		1.2084	1.1105	2.6764	4.6401	5.3454	4.6403	2.6891
O8	2.3817	2.8671	4.2522	5.0407	4.7890	3.6099	1.2084		2.0168	2.5582	4.9300	6.1088	5.7346	3.8965
H9	2.1959	3.4545	4.6030	4.8330	4.0409	2.6519	1.1105	2.0168		3.7696	5.5622	5.8995	4.7203	2.3798
H10	2.1405	1.0858	2.1662	3.4070	3.8806	3.3943	2.6764	2.5582	3.7696		2.5043	4.3062	4.9659	4.2830
H11	3.3947	2.1487	1.0855	2.1544	3.4026	3.8742	4.6401	4.9300	5.5622	2.5043		2.4776	4.2977	4.9620
H12	3.8629	3.3928	2.1530	1.0859	2.1497	3.3906	5.3454	6.1088	5.8995	4.3062	2.4776		2.4771	4.2950
H13	3.3981	3.8805	3.4044	2.1533	1.0853	2.1528	4.6403	5.7346	4.7203	4.9659	4.2977	2.4771		2.4893
H14	2.1508	3.4038	3.8765	3.3973	2.1574	1.0879	2.6891	3.8965	2.3798	4.2830	4.9620	4.2950	2.4893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.691	C1	C2	H10	118.545
C1	C6	C5	119.979	C1	C6	H14	119.565
C1	C7	O8	124.221	C1	C7	H9	114.990
C2	C1	C6	120.307	C2	C1	C7	119.930
C2	C3	C4	119.937	C2	C3	H11	120.113
C3	C2	H10	121.764	C3	C4	C5	120.458
C3	C4	H12	119.777	C4	C3	H11	119.950
C4	C5	C6	119.628	C4	C5	H13	120.145
C5	C4	H12	119.765	C5	C6	H14	120.456
C6	C1	C7	119.763	C6	C5	H13	120.226
O8	C7	H9	120.789

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: M06-2X/6-31G*

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	0.021
2	C	-0.170
3	C	-0.166
4	C	-0.153
5	C	-0.167
6	C	-0.192
7	C	0.220
8	O	-0.414
9	H	0.127
10	H	0.199
11	H	0.175
12	H	0.174
13	H	0.174
14	H	0.173

	x	y	z	Total
	2.223	-2.243	0.000	3.158
CHELPG
AIM
ESP

	x	y	z
x	12.412	-1.012	0.000
y	-1.012	14.365	0.000
z	0.000	0.000	3.862

<r²>	260.413
(<r²>)^1/2	16.137

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)