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	hartrees
Energy at 0K	-343.500500
Energy at 298.15K
HF Energy	-343.500500
Nuclear repulsion energy	323.442793

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'	3383	3059	7.40	117.77	0.18	0.30
2	A'	3368	3046	28.07	170.01	0.14	0.24
3	A'	3356	3035	32.21	64.88	0.75	0.86
4	A'	3342	3023	5.60	98.08	0.69	0.81
5	A'	3333	3014	6.02	38.63	0.55	0.71
6	A'	3130	2831	120.40	115.17	0.30	0.47
7	A'	1988	1798	361.47	74.30	0.35	0.52
8	A'	1796	1625	22.45	73.44	0.55	0.71
9	A'	1774	1605	8.95	6.17	0.64	0.78
10	A'	1656	1498	0.73	0.56	0.36	0.53
11	A'	1611	1457	10.60	0.68	0.22	0.36
12	A'	1551	1403	19.56	2.66	0.75	0.86
13	A'	1459	1320	16.71	1.63	0.56	0.72
14	A'	1347	1218	14.66	1.47	0.23	0.38
15	A'	1310	1185	44.92	19.58	0.26	0.42
16	A'	1283	1160	21.60	9.88	0.18	0.31
17	A'	1216	1100	8.16	6.96	0.69	0.81
18	A'	1168	1057	0.37	0.71	0.74	0.85
19	A'	1117	1010	0.87	5.60	0.10	0.18
20	A'	1085	982	0.62	32.90	0.09	0.16
21	A'	890	805	39.06	10.63	0.14	0.25
22	A'	707	639	33.72	2.53	0.35	0.51
23	A'	675	610	0.88	6.16	0.75	0.86
24	A'	471	426	0.11	4.36	0.33	0.49
25	A'	239	216	9.67	0.81	0.56	0.72
26	A"	1146	1037	0.02	6.75	0.75	0.86
27	A"	1120	1013	0.00	0.04	0.75	0.86
28	A"	1101	996	0.14	0.20	0.75	0.86
29	A"	1042	942	2.29	0.09	0.75	0.86
30	A"	953	862	0.04	0.21	0.75	0.86
31	A"	834	754	67.29	0.05	0.75	0.86
32	A"	760	687	32.36	0.16	0.75	0.86
33	A"	508	459	8.90	0.14	0.75	0.86
34	A"	457	413	0.10	0.02	0.75	0.86
35	A"	254	229	11.32	1.62	0.75	0.86
36	A"	127	115	7.03	1.66	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.568
C2	-1.033	-0.365
C3	-0.742	-1.714
C4	0.581	-2.138
C5	1.612	-1.215
C6	1.318	0.139
C7	-0.303	2.021
O8	-1.394	2.483
H9	0.575	2.677
H10	-2.048	-0.017
H11	-1.538	-2.436
H12	0.805	-3.189
H13	2.635	-1.546
H14	2.117	0.861

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3913	2.3990	2.7673	2.4034	1.3864	1.4844	2.3685	2.1859	2.1303	3.3746	3.8426	3.3776	2.1374
C2	1.3913		1.3799	2.3975	2.7780	2.4045	2.4945	2.8702	3.4401	1.0737	2.1321	3.3700	3.8527	3.3798
C3	2.3990	1.3799		1.3894	2.4063	2.7709	3.7601	4.2467	4.5836	2.1415	1.0749	2.1381	3.3807	3.8475
C4	2.7673	2.3975	1.3894		1.3837	2.3933	4.2516	5.0249	4.8144	3.3783	2.1399	1.0754	2.1371	3.3692
C5	2.4034	2.7780	2.4063	1.3837		1.3854	3.7601	4.7652	4.0273	3.8516	3.3784	2.1333	1.0748	2.1363
C6	1.3864	2.4045	2.7709	2.3933	1.3854		2.4841	3.5845	2.6442	3.3706	3.8458	3.3681	2.1381	1.0765
C7	1.4844	2.4945	3.7601	4.2516	3.7601	2.4841		1.1843	1.0962	2.6829	4.6247	5.3270	4.6208	2.6840
O8	2.3685	2.8702	4.2467	5.0249	4.7652	3.5845	1.1843		1.9783	2.5840	4.9210	6.0836	5.6971	3.8674
H9	2.1859	3.4401	4.5836	4.8144	4.0273	2.6442	1.0962	1.9783		3.7601	5.5321	5.8708	4.6980	2.3822
H10	2.1303	1.0737	2.1415	3.3783	3.8516	3.3706	2.6829	2.5840	3.7601		2.4725	4.2671	4.9263	4.2572
H11	3.3746	2.1321	1.0749	2.1399	3.3784	3.8458	4.6247	4.9210	5.5321	2.4725		2.4611	4.2664	4.9223
H12	3.8426	3.3700	2.1381	1.0754	2.1333	3.3681	5.3270	6.0836	5.8708	4.2671	2.4611		2.4595	4.2577
H13	3.3776	3.8527	3.3807	2.1371	1.0748	2.1381	4.6208	5.6971	4.6980	4.9263	4.2664	2.4595		2.4618
H14	2.1374	3.3798	3.8475	3.3692	2.1363	1.0765	2.6840	3.8674	2.3822	4.2572	4.9223	4.2577	2.4618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.922	C1	C2	H10	119.022
C1	C6	C5	120.244	C1	C6	H14	119.886
C1	C7	O8	124.750	C1	C7	H9	114.958
C2	C1	C6	119.909	C2	C1	C7	120.291
C2	C3	C4	119.934	C2	C3	H11	120.070
C3	C2	H10	121.056	C3	C4	C5	120.389
C3	C4	H12	119.791	C4	C3	H11	119.996
C4	C5	C6	119.603	C4	C5	H13	120.225
C5	C4	H12	119.820	C5	C6	H14	119.870
C6	C1	C7	119.800	C6	C5	H13	120.172
O8	C7	H9	120.292

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: HF/6-311G*

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	-0.133
2	C	-0.180
3	C	-0.213
4	C	-0.199
5	C	-0.218
6	C	-0.226
7	C	0.232
8	O	-0.397
9	H	0.176
10	H	0.250
11	H	0.228
12	H	0.226
13	H	0.226
14	H	0.228

	x	y	z	Total
	2.510	-2.354	0.000	3.441
CHELPG
AIM
ESP

	x	y	z
x	12.245	-0.924	0.000
y	-0.924	13.768	0.000
z	0.000	0.000	4.731

<r²>	259.206
(<r²>)^1/2	16.100

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)