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	hartrees
Energy at 0K	-344.030510
Energy at 298.15K
HF Energy	-343.322874
Nuclear repulsion energy	314.025272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3094	21.68
2	A'	3200	3082	28.21
3	A'	3186	3069	15.27
4	A'	3172	3055	1.42
5	A'	3158	3041	7.62
6	A'	2984	2874	106.39
7	A'	1613	1554	16.21
8	A'	1605	1546	13.93
9	A'	1568	1510	88.92
10	A'	1506	1450	2.35
11	A'	1465	1411	16.35
12	A'	1415	1363	1.88
13	A'	1377	1326	2.09
14	A'	1349	1300	10.54
15	A'	1226	1181	40.38
16	A'	1214	1169	14.44
17	A'	1201	1157	1.48
18	A'	1093	1053	5.18
19	A'	1032	994	4.85
20	A'	997	960	0.90
21	A'	818	787	26.95
22	A'	648	624	20.44
23	A'	625	602	0.69
24	A'	435	419	0.17
25	A'	216	208	8.51
26	A"	971	935	4.48
27	A"	901	868	0.59
28	A"	887	854	0.00
29	A"	852	821	1.40
30	A"	813	783	0.08
31	A"	713	687	105.60
32	A"	651	627	12.03
33	A"	445	429	11.85
34	A"	397	382	0.10
35	A"	222	214	11.12
36	A"	109	105	6.82

Atom	x (Å)	y (Å)
C1	0.000	0.585
C2	-1.062	-0.374
C3	-0.757	-1.761
C4	0.603	-2.199
C5	1.660	-1.244
C6	1.360	0.148
C7	-0.293	2.060
O8	-1.463	2.559
H9	0.600	2.722
H10	-2.097	-0.019
H11	-1.566	-2.498
H12	0.833	-3.269
H13	2.702	-1.580
H14	2.169	0.887

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4308	2.4652	2.8487	2.4704	1.4286	1.5033	2.4571	2.2195	2.1820	3.4581	3.9432	3.4623	2.1899
C2	1.4308		1.4204	2.4707	2.8584	2.4775	2.5519	2.9599	3.5135	1.0939	2.1833	3.4604	3.9526	3.4684
C3	2.4652	1.4204		1.4288	2.4724	2.8504	3.8487	4.3773	4.6839	2.1977	1.0943	2.1914	3.4638	3.9468
C4	2.8487	2.4707	1.4288		1.4251	2.4659	4.3519	5.1873	4.9212	3.4702	2.1894	1.0945	2.1885	3.4613
C5	2.4704	2.8584	2.4724	1.4251		1.4238	3.8379	4.9215	4.1055	3.9521	3.4617	2.1879	1.0942	2.1914
C6	1.4286	2.4775	2.8504	2.4659	1.4238		2.5273	3.7128	2.6843	3.4607	3.9448	3.4573	2.1876	1.0963
C7	1.5033	2.5519	3.8487	4.3519	3.8379	2.5273		1.2726	1.1115	2.7520	4.7321	5.4464	4.7133	2.7265
O8	2.4571	2.9599	4.3773	5.1873	4.9215	3.7128	1.2726		2.0694	2.6543	5.0580	6.2641	5.8720	3.9983
H9	2.2195	3.5135	4.6839	4.9212	4.1055	2.6843	1.1115	2.0694		3.8448	5.6515	5.9958	4.7882	2.4141
H10	2.1820	1.0939	2.1977	3.4702	3.9521	3.4607	2.7520	2.6543	3.8448		2.5355	4.3757	5.0463	4.3609
H11	3.4581	2.1833	1.0943	2.1894	3.4617	3.9448	4.7321	5.0580	5.6515	2.5355		2.5196	4.3656	5.0411
H12	3.9432	3.4604	2.1914	1.0945	2.1879	3.4573	5.4464	6.2641	5.9958	4.3757	2.5196		2.5194	4.3663
H13	3.4623	3.9526	3.4638	2.1885	1.0942	2.1876	4.7133	5.8720	4.7882	5.0463	4.3656	2.5194		2.5245
H14	2.1899	3.4684	3.9468	3.4613	2.1914	1.0963	2.7265	3.9983	2.4141	4.3609	5.0411	4.3663	2.5245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.677	C1	C2	H10	118.994
C1	C6	C5	120.019	C1	C6	H14	119.723
C1	C7	O8	124.338	C1	C7	H9	115.353
C2	C1	C6	120.097	C2	C1	C7	120.839
C2	C3	C4	120.253	C2	C3	H11	119.942
C3	C2	H10	121.329	C3	C4	C5	120.061
C3	C4	H12	119.977	C4	C3	H11	119.805
C4	C5	C6	119.893	C4	C5	H13	120.037
C5	C4	H12	119.962	C5	C6	H14	120.258
C6	C1	C7	119.064	C6	C5	H13	120.070
O8	C7	H9	120.309

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP2/LANL2DZ

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: MP2/LANL2DZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)