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	hartrees
Energy at 0K	-343.193712
Energy at 298.15K
HF Energy	-342.938699
Nuclear repulsion energy	320.090818

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'	3238	3238	11.82	228.86	0.10	0.19
2	A'	3229	3229	9.88	19.46	0.50	0.67
3	A'	3220	3220	6.32	78.10	0.72	0.84
4	A'	3210	3210	0.71	60.73	0.73	0.85
5	A'	3193	3193	4.40	47.63	0.45	0.62
6	A'	2946	2946	131.77	113.90	0.29	0.45
7	A'	1678	1678	85.19	33.89	0.30	0.47
8	A'	1630	1630	19.75	71.90	0.53	0.70
9	A'	1609	1609	27.47	25.47	0.49	0.66
10	A'	1546	1546	0.31	1.39	0.26	0.41
11	A'	1513	1513	15.71	3.03	0.26	0.42
12	A'	1445	1445	1.26	4.70	0.51	0.67
13	A'	1384	1384	14.31	2.28	0.74	0.85
14	A'	1330	1330	4.13	0.31	0.42	0.59
15	A'	1247	1247	16.74	8.75	0.47	0.64
16	A'	1238	1238	1.98	5.90	0.65	0.79
17	A'	1223	1223	60.88	18.79	0.22	0.36
18	A'	1116	1116	4.44	0.44	0.67	0.81
19	A'	1061	1061	5.55	0.49	0.15	0.27
20	A'	1033	1033	0.34	33.96	0.12	0.21
21	A'	846	846	30.42	11.17	0.18	0.30
22	A'	678	678	20.94	3.19	0.41	0.58
23	A'	659	659	0.76	4.76	0.75	0.86
24	A'	449	449	0.05	5.55	0.33	0.50
25	A'	222	222	8.17	0.58	0.60	0.75
26	A"	1068	1068	1.01	8.02	0.75	0.86
27	A"	1021	1021	0.04	0.08	0.75	0.86
28	A"	1006	1006	0.17	0.01	0.75	0.86
29	A"	952	952	1.78	1.36	0.75	0.86
30	A"	881	881	0.13	5.79	0.75	0.86
31	A"	773	773	50.50	2.01	0.75	0.86
32	A"	726	726	38.28	0.32	0.75	0.86
33	A"	481	481	9.72	0.48	0.75	0.86
34	A"	431	431	0.01	0.04	0.75	0.86
35	A"	256	256	8.58	1.44	0.75	0.86
36	A"	139	139	1.96	2.79	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.580
C2	-1.012	-0.390
C3	-0.679	-1.742
C4	0.670	-2.128
C5	1.682	-1.160
C6	1.346	0.197
C7	-0.385	2.010
O8	-1.559	2.416
H9	0.474	2.704
H10	-2.041	-0.051
H11	-1.457	-2.496
H12	0.930	-3.179
H13	2.721	-1.464
H14	2.123	0.955

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4019	2.4199	2.7896	2.4201	1.3999	1.4806	2.4082	2.1758	2.1369	3.4035	3.8727	3.4032	2.1554
C2	1.4019		1.3931	2.4187	2.8020	2.4304	2.4799	2.8580	3.4320	1.0834	2.1525	3.3993	3.8847	3.4111
C3	2.4199	1.3931		1.4028	2.4316	2.8040	3.7636	4.2500	4.5933	2.1716	1.0828	2.1575	3.4115	3.8893
C4	2.7896	2.4187	1.4028		1.4002	2.4209	4.2700	5.0606	4.8355	3.4150	2.1582	1.0831	2.1560	3.4081
C5	2.4201	2.8020	2.4316	1.4002		1.3975	3.7843	4.8257	4.0482	3.8848	3.4110	2.1542	1.0828	2.1607
C6	1.3999	2.4304	2.8040	2.4209	1.3975		2.5073	3.6559	2.6545	3.3969	3.8868	3.4012	2.1556	1.0853
C7	1.4806	2.4799	3.7636	4.2700	3.7843	2.5073		1.2418	1.1047	2.6439	4.6311	5.3531	4.6600	2.7207
O8	2.4082	2.8580	4.2500	5.0606	4.8257	3.6559	1.2418		2.0535	2.5135	4.9123	6.1235	5.7766	3.9608
H9	2.1758	3.4320	4.5933	4.8355	4.0482	2.6545	1.1047	2.0535		3.7307	5.5464	5.9005	4.7347	2.4032
H10	2.1369	1.0834	2.1716	3.4150	3.8848	3.3969	2.6439	2.5135	3.7307		2.5133	4.3146	4.9675	4.2839
H11	3.4035	2.1525	1.0828	2.1582	3.4110	3.8868	4.6311	4.9123	5.5464	2.5133		2.4833	4.3034	4.9720
H12	3.8727	3.3993	2.1575	1.0831	2.1542	3.4012	5.3531	6.1235	5.9005	4.3146	2.4833		2.4794	4.3026
H13	3.4032	3.8847	3.4115	2.1560	1.0828	2.1556	4.6600	5.7766	4.7347	4.9675	4.3034	2.4794		2.4919
H14	2.1554	3.4111	3.8893	3.4081	2.1607	1.0853	2.7207	3.9608	2.4032	4.2839	4.9720	4.3026	2.4919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.941	C1	C2	H10	118.025
C1	C6	C5	119.788	C1	C6	H14	119.757
C1	C7	O8	124.162	C1	C7	H9	113.828
C2	C1	C6	120.322	C2	C1	C7	118.684
C2	C3	C4	119.779	C2	C3	H11	120.251
C3	C2	H10	122.034	C3	C4	C5	120.337
C3	C4	H12	119.876	C4	C3	H11	119.970
C4	C5	C6	119.834	C4	C5	H13	119.986
C5	C4	H12	119.787	C5	C6	H14	120.455
C6	C1	C7	120.994	C6	C5	H13	120.180
O8	C7	H9	122.010

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B2PLYP=FULLultrafine/3-21G

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: B2PLYP=FULLultrafine/3-21G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)