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	hartrees
Energy at 0K	-344.610941
Energy at 298.15K	-344.616907
HF Energy	-343.496745
Nuclear repulsion energy	320.207313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3072	10.09
2	A'	3226	3066	11.87
3	A'	3217	3057	10.85
4	A'	3206	3047	1.00
5	A'	3194	3035	4.82
6	A'	2953	2807	124.81
7	A'	1760	1673	146.81
8	A'	1655	1572	11.34
9	A'	1638	1556	8.92
10	A'	1530	1454	0.30
11	A'	1491	1417	12.73
12	A'	1467	1394	2.15
13	A'	1427	1356	11.09
14	A'	1343	1276	13.87
15	A'	1241	1180	58.42
16	A'	1204	1144	8.61
17	A'	1196	1136	1.12
18	A'	1108	1053	4.73
19	A'	1048	996	2.09
20	A'	1009	959	0.61
21	A'	840	798	33.04
22	A'	659	626	19.17
23	A'	623	592	0.53
24	A'	440	418	0.28
25	A'	221	210	7.08
26	A"	1012	962	0.55
27	A"	886	842	0.23
28	A"	872	829	0.29
29	A"	858	815	0.59
30	A"	825	784	0.13
31	A"	720	684	97.26
32	A"	433	411	6.77
33	A"	430	409	0.57
34	A"	393	373	0.04
35	A"	227	216	8.38
36	A"	114	108	3.59

Atom	x (Å)	y (Å)
C1	0.000	0.577
C2	-1.040	-0.365
C3	-0.741	-1.728
C4	0.594	-2.157
C5	1.632	-1.219
C6	1.336	0.147
C7	-0.305	2.027
O8	-1.432	2.496
H9	0.577	2.700
H10	-2.067	-0.012
H11	-1.546	-2.457
H12	0.824	-3.219
H13	2.667	-1.551
H14	2.140	0.880

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4032	2.4209	2.7972	2.4264	1.4034	1.4822	2.3946	2.2002	2.1492	3.4051	3.8840	3.4116	2.1616
C2	1.4032		1.3950	2.4246	2.8052	2.4305	2.5028	2.8884	3.4655	1.0862	2.1522	3.4084	3.8916	3.4154
C3	2.4209	1.3950		1.4021	2.4274	2.7979	3.7803	4.2804	4.6199	2.1686	1.0863	2.1616	3.4121	3.8865
C4	2.7972	2.4246	1.4021		1.3995	2.4201	4.2794	5.0748	4.8568	3.4177	2.1610	1.0867	2.1592	3.4082
C5	2.4264	2.8052	2.4274	1.3995		1.3972	3.7800	4.8154	4.0583	3.8911	3.4112	2.1573	1.0864	2.1596
C6	1.4034	2.4305	2.7979	2.4201	1.3972		2.4958	3.6303	2.6637	3.4067	3.8842	3.4043	2.1573	1.0886
C7	1.4822	2.5028	3.7803	4.2794	3.7800	2.4958		1.2201	1.1093	2.6948	4.6528	5.3661	4.6515	2.7009
O8	2.3946	2.8884	4.2804	5.0748	4.8154	3.6303	1.2201		2.0184	2.5877	4.9549	6.1442	5.7600	3.9202
H9	2.2002	3.4655	4.6199	4.8568	4.0583	2.6637	1.1093	2.0184		3.7873	5.5770	5.9240	4.7373	2.3991
H10	2.1492	1.0862	2.1686	3.4177	3.8911	3.4067	2.6948	2.5877	3.7873		2.5001	4.3177	4.9775	4.3008
H11	3.4051	2.1522	1.0863	2.1610	3.4112	3.8842	4.6528	4.9549	5.5770	2.5001		2.4896	4.3089	4.9728
H12	3.8840	3.4084	2.1616	1.0867	2.1573	3.4043	5.3661	6.1442	5.9240	4.3177	2.4896		2.4849	4.3053
H13	3.4116	3.8916	3.4121	2.1592	1.0864	2.1573	4.6515	5.7600	4.7373	4.9775	4.3089	2.4849		2.4881
H14	2.1616	3.4154	3.8865	3.4082	2.1596	1.0886	2.7009	3.9202	2.3991	4.3008	4.9728	4.3053	2.4881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.799	C1	C2	H10	118.841
C1	C6	C5	120.086	C1	C6	H14	119.790
C1	C7	O8	124.505	C1	C7	H9	115.460
C2	C1	C6	119.988	C2	C1	C7	120.289
C2	C3	C4	120.183	C2	C3	H11	119.795
C3	C2	H10	121.360	C3	C4	C5	120.094
C3	C4	H12	120.042	C4	C3	H11	120.022
C4	C5	C6	119.849	C4	C5	H13	120.065
C5	C4	H12	119.864	C5	C6	H14	120.124
C6	C1	C7	119.722	C6	C5	H13	120.086
O8	C7	H9	120.034

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: MP2/6-311G*

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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All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: MP2/6-311G*

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)