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	hartrees
Energy at 0K	-344.979888
Energy at 298.15K	-344.972574
HF Energy	-343.428728
Nuclear repulsion energy	322.985673

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'	3390	3390	5.91	119.76	0.15	0.26
2	A'	3376	3376	22.55	162.47	0.11	0.20
3	A'	3364	3364	25.57	66.41	0.75	0.86
4	A'	3349	3349	4.41	94.27	0.69	0.82
5	A'	3340	3340	5.58	40.19	0.51	0.68
6	A'	3135	3135	118.43	105.52	0.30	0.47
7	A'	1999	1999	357.23	73.81	0.34	0.51
8	A'	1804	1804	23.04	75.51	0.54	0.70
9	A'	1783	1783	9.40	6.88	0.64	0.78
10	A'	1657	1657	0.59	0.55	0.33	0.49
11	A'	1612	1612	11.26	0.54	0.24	0.38
12	A'	1548	1548	20.02	3.60	0.75	0.86
13	A'	1453	1453	16.51	1.81	0.57	0.73
14	A'	1346	1346	16.23	1.91	0.22	0.36
15	A'	1313	1313	43.30	19.99	0.28	0.43
16	A'	1282	1282	20.64	9.92	0.19	0.32
17	A'	1225	1225	6.78	8.95	0.71	0.83
18	A'	1175	1175	0.59	0.53	0.63	0.77
19	A'	1121	1121	0.52	8.26	0.11	0.19
20	A'	1087	1087	0.39	26.36	0.10	0.17
21	A'	894	894	38.85	9.87	0.15	0.26
22	A'	706	706	33.11	2.38	0.36	0.52
23	A'	672	672	0.92	5.53	0.75	0.86
24	A'	471	471	0.11	4.15	0.32	0.49
25	A'	239	239	9.81	0.78	0.56	0.72
26	A"	1145	1145	0.11	8.54	0.75	0.86
27	A"	1118	1118	0.03	0.07	0.75	0.86
28	A"	1097	1097	0.17	0.06	0.75	0.86
29	A"	1041	1041	2.48	0.32	0.75	0.86
30	A"	955	955	0.04	2.66	0.75	0.86
31	A"	835	835	56.20	0.72	0.75	0.86
32	A"	759	759	22.14	0.21	0.75	0.86
33	A"	505	505	5.28	0.22	0.75	0.86
34	A"	456	456	0.17	0.03	0.75	0.86
35	A"	251	251	9.48	1.84	0.75	0.86
36	A"	126	126	7.86	1.79	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.569
C2	-1.034	-0.365
C3	-0.741	-1.716
C4	0.584	-2.139
C5	1.617	-1.214
C6	1.321	0.142
C7	-0.306	2.023
O8	-1.400	2.481
H9	0.574	2.680
H10	-2.052	-0.016
H11	-1.538	-2.441
H12	0.810	-3.193
H13	2.642	-1.545
H14	2.121	0.867

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3932	2.4025	2.7706	2.4067	1.3889	1.4853	2.3701	2.1874	2.1340	3.3808	3.8487	3.3837	2.1414
C2	1.3932		1.3824	2.4009	2.7827	2.4089	2.4958	2.8700	3.4432	1.0765	2.1368	3.3760	3.8602	3.3862
C3	2.4025	1.3824		1.3912	2.4106	2.7758	3.7639	4.2490	4.5886	2.1464	1.0776	2.1419	3.3873	3.8551
C4	2.7706	2.4009	1.3912		1.3864	2.3968	4.2559	5.0286	4.8191	3.3845	2.1438	1.0781	2.1416	3.3759
C5	2.4067	2.7827	2.4106	1.3864		1.3871	3.7645	4.7703	4.0310	3.8590	3.3851	2.1376	1.0775	2.1409
C6	1.3889	2.4089	2.7758	2.3968	1.3871		2.4876	3.5893	2.6463	3.3772	3.8534	3.3739	2.1420	1.0792
C7	1.4853	2.4958	3.7639	4.2559	3.7645	2.4876		1.1862	1.0986	2.6842	4.6308	5.3340	4.6282	2.6881
O8	2.3701	2.8700	4.2490	5.0286	4.7703	3.5893	1.1862		1.9840	2.5815	4.9247	6.0899	5.7054	3.8734
H9	2.1874	3.4432	4.5886	4.8191	4.0310	2.6463	1.0986	1.9840		3.7637	5.5398	5.8781	4.7042	2.3833
H10	2.1340	1.0765	2.1464	3.3845	3.8590	3.3772	2.6842	2.5815	3.7637		2.4788	4.2758	4.9365	4.2651
H11	3.3808	2.1368	1.0776	2.1438	3.3851	3.8534	4.6308	4.9247	5.5398	2.4788		2.4655	4.2750	4.9327
H12	3.8487	3.3760	2.1419	1.0781	2.1376	3.3739	5.3340	6.0899	5.8781	4.2758	2.4655		2.4642	4.2665
H13	3.3837	3.8602	3.3873	2.1416	1.0775	2.1420	4.6282	5.7054	4.7042	4.9365	4.2750	2.4642		2.4678
H14	2.1414	3.3862	3.8551	3.3759	2.1409	1.0792	2.6881	3.8734	2.3833	4.2651	4.9327	4.2665	2.4678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.901	C1	C2	H10	118.997
C1	C6	C5	120.217	C1	C6	H14	119.836
C1	C7	O8	124.664	C1	C7	H9	114.853
C2	C1	C6	119.955	C2	C1	C7	120.205
C2	C3	C4	119.910	C2	C3	H11	120.092
C3	C2	H10	121.102	C3	C4	C5	120.431
C3	C4	H12	119.782	C4	C3	H11	119.997
C4	C5	C6	119.586	C4	C5	H13	120.217
C5	C4	H12	119.788	C5	C6	H14	119.947
C6	C1	C7	119.840	C6	C5	H13	120.197
O8	C7	H9	120.483

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: CBS-Q

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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All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: CBS-Q

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)