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	hartrees
Energy at 0K	-345.452704
Energy at 298.15K
HF Energy	-345.452704
Nuclear repulsion energy	321.430733

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'	3245	3078	9.35	198.07	0.12	0.21
2	A'	3238	3071	15.02	85.93	0.14	0.24
3	A'	3228	3062	14.54	81.04	0.75	0.86
4	A'	3216	3050	1.65	77.38	0.72	0.84
5	A'	3203	3038	5.69	47.96	0.43	0.61
6	A'	2939	2788	130.07	120.43	0.29	0.45
7	A'	1851	1756	239.95	73.18	0.35	0.51
8	A'	1696	1609	23.74	73.49	0.53	0.69
9	A'	1679	1593	9.71	8.25	0.57	0.73
10	A'	1557	1477	0.43	1.37	0.26	0.41
11	A'	1518	1440	12.14	0.91	0.25	0.40
12	A'	1452	1378	10.88	4.25	0.73	0.84
13	A'	1376	1305	5.54	1.46	0.73	0.84
14	A'	1356	1286	17.12	1.63	0.43	0.60
15	A'	1248	1184	56.93	24.23	0.28	0.43
16	A'	1212	1150	22.41	8.79	0.18	0.31
17	A'	1205	1143	1.16	8.24	0.74	0.85
18	A'	1124	1066	4.90	0.64	0.28	0.43
19	A'	1066	1011	1.50	11.54	0.11	0.20
20	A'	1029	976	0.22	21.08	0.10	0.18
21	A'	851	807	33.61	9.13	0.17	0.28
22	A'	668	633	24.44	2.65	0.38	0.55
23	A'	635	602	0.47	5.34	0.75	0.86
24	A'	448	425	0.21	4.88	0.35	0.52
25	A'	226	214	8.10	0.61	0.55	0.71
26	A"	1049	995	0.34	7.75	0.75	0.86
27	A"	1029	976	0.00	0.37	0.75	0.86
28	A"	1007	955	0.12	0.02	0.75	0.86
29	A"	957	907	1.61	0.87	0.75	0.86
30	A"	882	836	0.03	4.84	0.75	0.86
31	A"	772	733	49.89	1.54	0.75	0.86
32	A"	713	676	22.04	0.20	0.75	0.86
33	A"	469	445	4.83	0.38	0.75	0.86
34	A"	422	400	0.11	0.03	0.75	0.86
35	A"	239	227	7.63	1.40	0.75	0.86
36	A"	124	118	4.69	2.35	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.572
C2	-1.035	-0.368
C3	-0.736	-1.723
C4	0.594	-2.143
C5	1.628	-1.210
C6	1.330	0.148
C7	-0.310	2.020
O8	-1.428	2.483
H9	0.580	2.688
H10	-2.061	-0.013
H11	-1.537	-2.456
H12	0.825	-3.205
H13	2.662	-1.542
H14	2.130	0.885

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3978	2.4101	2.7795	2.4141	1.3956	1.4811	2.3859	2.1935	2.1422	3.3960	3.8657	3.3993	2.1527
C2	1.3978		1.3876	2.4098	2.7934	2.4202	2.4957	2.8777	3.4555	1.0856	2.1482	3.3923	3.8790	3.4037
C3	2.4101	1.3876		1.3957	2.4197	2.7873	3.7674	4.2623	4.6025	2.1630	1.0858	2.1527	3.4033	3.8752
C4	2.7795	2.4098	1.3957		1.3926	2.4064	4.2606	5.0491	4.8308	3.4043	2.1542	1.0862	2.1533	3.3955
C5	2.4141	2.7934	2.4197	1.3926		1.3908	3.7673	4.7942	4.0365	3.8787	3.4017	2.1500	1.0856	2.1548
C6	1.3956	2.4202	2.7873	2.4064	1.3908		2.4885	3.6137	2.6480	3.3944	3.8731	3.3904	2.1521	1.0880
C7	1.4811	2.4957	3.7674	4.2606	3.7673	2.4885		1.2107	1.1116	2.6833	4.6419	5.3467	4.6391	2.6905
O8	2.3859	2.8777	4.2623	5.0491	4.7942	3.6137	1.2107		2.0183	2.5746	4.9405	6.1178	5.7387	3.9003
H9	2.1935	3.4555	4.6025	4.8308	4.0365	2.6480	1.1116	2.0183		3.7766	5.5623	5.8973	4.7145	2.3772
H10	2.1422	1.0856	2.1630	3.4043	3.8787	3.3944	2.6833	2.5746	3.7766		2.4992	4.3032	4.9644	4.2857
H11	3.3960	2.1482	1.0858	2.1542	3.4017	3.8731	4.6419	4.9405	5.5623	2.4992		2.4777	4.2974	4.9610
H12	3.8657	3.3923	2.1527	1.0862	2.1500	3.3904	5.3467	6.1178	5.8973	4.3032	2.4777		2.4777	4.2930
H13	3.3993	3.8790	3.4033	2.1533	1.0856	2.1521	4.6391	5.7387	4.7145	4.9644	4.2974	2.4777		2.4850
H14	2.1527	3.4037	3.8752	3.3955	2.1548	1.0880	2.6905	3.9003	2.3772	4.2857	4.9610	4.2930	2.4850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.817	C1	C2	H10	118.677
C1	C6	C5	120.083	C1	C6	H14	119.655
C1	C7	O8	124.532	C1	C7	H9	114.821
C2	C1	C6	120.080	C2	C1	C7	120.172
C2	C3	C4	119.952	C2	C3	H11	120.080
C3	C2	H10	121.507	C3	C4	C5	120.410
C3	C4	H12	119.794	C4	C3	H11	119.968
C4	C5	C6	119.659	C4	C5	H13	120.152
C5	C4	H12	119.796	C5	C6	H14	120.262
C6	C1	C7	119.748	C6	C5	H13	120.189
O8	C7	H9	120.647

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: wB97X-D/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	0.045
2	C	-0.180
3	C	-0.170
4	C	-0.155
5	C	-0.171
6	C	-0.202
7	C	0.204
8	O	-0.413
9	H	0.129
10	H	0.202
11	H	0.179
12	H	0.178
13	H	0.177
14	H	0.176

	x	y	z	Total
	2.266	-2.350	0.000	3.264
CHELPG
AIM
ESP

	x	y	z
x	12.373	-1.032	0.000
y	-1.032	14.449	0.000
z	0.000	0.000	3.865

<r²>	260.565
(<r²>)^1/2	16.142

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)