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	hartrees
Energy at 0K	-343.553828
Energy at 298.15K
HF Energy	-343.553828
Nuclear repulsion energy	323.934915

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'	3360	3040	5.20	128.79	0.13	0.23
2	A'	3348	3029	15.34	144.12	0.11	0.20
3	A'	3337	3019	17.47	59.18	0.75	0.86
4	A'	3323	3006	3.44	85.00	0.68	0.81
5	A'	3315	2999	3.43	33.86	0.49	0.66
6	A'	3099	2804	91.25	105.80	0.28	0.44
7	A'	1967	1780	382.71	97.58	0.33	0.49
8	A'	1783	1613	22.80	87.51	0.60	0.75
9	A'	1762	1594	7.97	9.09	0.69	0.81
10	A'	1649	1492	0.38	0.60	0.66	0.79
11	A'	1604	1451	10.44	1.28	0.28	0.43
12	A'	1541	1394	13.53	1.14	0.41	0.59
13	A'	1454	1316	17.01	1.15	0.51	0.68
14	A'	1339	1211	15.39	1.40	0.24	0.39
15	A'	1305	1180	43.52	24.36	0.17	0.29
16	A'	1276	1155	23.95	12.47	0.13	0.24
17	A'	1211	1096	8.68	7.66	0.58	0.73
18	A'	1162	1052	0.60	1.25	0.75	0.86
19	A'	1114	1008	1.01	7.49	0.03	0.06
20	A'	1084	981	0.65	50.00	0.03	0.06
21	A'	888	804	39.23	16.02	0.05	0.09
22	A'	705	638	32.49	2.07	0.27	0.42
23	A'	672	608	0.85	4.50	0.75	0.86
24	A'	470	425	0.21	4.69	0.15	0.26
25	A'	238	215	9.81	0.66	0.46	0.63
26	A"	1151	1041	0.22	1.75	0.75	0.86
27	A"	1133	1024	0.03	0.01	0.75	0.86
28	A"	1118	1011	0.02	0.14	0.75	0.86
29	A"	1051	951	1.91	1.19	0.75	0.86
30	A"	958	867	0.00	1.66	0.75	0.86
31	A"	838	758	65.32	1.04	0.75	0.86
32	A"	761	689	28.57	0.01	0.75	0.86
33	A"	507	458	8.09	0.12	0.75	0.86
34	A"	456	413	0.10	0.01	0.75	0.86
35	A"	250	226	9.96	0.90	0.75	0.86
36	A"	121	109	7.54	0.95	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.565
C2	-1.036	-0.361
C3	-0.752	-1.708
C4	0.567	-2.138
C5	1.600	-1.223
C6	1.313	0.130
C7	-0.286	2.020
O8	-1.370	2.495
H9	0.602	2.661
H10	-2.049	-0.010
H11	-1.549	-2.425
H12	0.785	-3.189
H13	2.619	-1.558
H14	2.113	0.848

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3891	2.3937	2.7617	2.3992	1.3832	1.4826	2.3673	2.1808	2.1279	3.3676	3.8350	3.3713	2.1316
C2	1.3891		1.3768	2.3935	2.7736	2.3999	2.4957	2.8753	3.4368	1.0719	2.1275	3.3637	3.8462	3.3726
C3	2.3937	1.3768		1.3873	2.4015	2.7645	3.7564	4.2482	4.5735	2.1366	1.0728	2.1343	3.3743	3.8389
C4	2.7617	2.3935	1.3873		1.3803	2.3879	4.2442	5.0220	4.7992	3.3722	2.1357	1.0733	2.1324	3.3624
C5	2.3992	2.7736	2.4015	1.3803		1.3833	3.7510	4.7589	4.0101	3.8454	3.3713	2.1286	1.0726	2.1333
C6	1.3832	2.3999	2.7645	2.3879	1.3833		2.4751	3.5768	2.6288	3.3649	3.8373	3.3612	2.1344	1.0744
C7	1.4826	2.4957	3.7564	4.2442	3.7510	2.4751		1.1842	1.0948	2.6884	4.6210	5.3175	4.6084	2.6692
O8	2.3673	2.8753	4.2482	5.0220	4.7589	3.5768	1.1842		1.9788	2.5953	4.9237	6.0790	5.6871	3.8527
H9	2.1808	3.4368	4.5735	4.7992	4.0101	2.6288	1.0948	1.9788		3.7627	5.5223	5.8529	4.6766	2.3601
H10	2.1279	1.0719	2.1366	3.3722	3.8454	3.3649	2.6884	2.5953	3.7627		2.4665	4.2586	4.9179	4.2490
H11	3.3676	2.1275	1.0728	2.1357	3.3713	3.8373	4.6210	4.9237	5.5223	2.4665		2.4558	4.2576	4.9117
H12	3.8350	3.3637	2.1343	1.0733	2.1286	3.3612	5.3175	6.0790	5.8529	4.2586	2.4558		2.4546	4.2499
H13	3.3713	3.8462	3.3743	2.1324	1.0726	2.1344	4.6084	5.6871	4.6766	4.9179	4.2576	2.4546		2.4588
H14	2.1316	3.3726	3.8389	3.3624	2.1333	1.0744	2.6692	3.8527	2.3601	4.2490	4.9117	4.2499	2.4588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.864	C1	C2	H10	119.127
C1	C6	C5	120.283	C1	C6	H14	119.776
C1	C7	O8	124.788	C1	C7	H9	114.748
C2	C1	C6	119.920	C2	C1	C7	120.662
C2	C3	C4	119.980	C2	C3	H11	120.071
C3	C2	H10	121.009	C3	C4	C5	120.394
C3	C4	H12	119.770	C4	C3	H11	119.949
C4	C5	C6	119.559	C4	C5	H13	120.254
C5	C4	H12	119.836	C5	C6	H14	119.941
C6	C1	C7	119.418	C6	C5	H13	120.188
O8	C7	H9	120.463

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: HF/daug-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	0.816
2	C	-0.081
3	C	-0.656
4	C	-0.330
5	C	-0.589
6	C	-0.479
7	C	-0.398
8	O	-1.276
9	H	0.697
10	H	0.469
11	H	0.471
12	H	0.391
13	H	0.570
14	H	0.394

	x	y	z	Total
	2.527	-2.455	0.000	3.523
CHELPG
AIM
ESP

	x	y	z
x	13.343	-1.005	0.000
y	-1.005	15.268	0.000
z	0.000	0.000	7.372

<r²>	258.828
(<r²>)^1/2	16.088

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)