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	hartrees
Energy at 0K	-345.000479
Energy at 298.15K
HF Energy	-344.744805
Nuclear repulsion energy	318.872097

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'	3240	3240	15.18	242.23	0.10	0.19
2	A'	3232	3232	17.25	38.77	0.24	0.38
3	A'	3221	3221	15.01	82.71	0.74	0.85
4	A'	3209	3209	1.48	75.19	0.72	0.84
5	A'	3195	3195	6.63	47.18	0.47	0.64
6	A'	2987	2987	118.35	124.23	0.28	0.43
7	A'	1673	1673	83.79	28.49	0.27	0.43
8	A'	1658	1658	38.38	103.96	0.50	0.67
9	A'	1628	1628	64.36	46.30	0.43	0.60
10	A'	1552	1552	0.21	0.97	0.22	0.36
11	A'	1511	1511	18.70	4.97	0.29	0.44
12	A'	1442	1442	5.17	6.57	0.37	0.54
13	A'	1390	1390	7.06	2.04	0.74	0.85
14	A'	1372	1372	11.19	1.36	0.54	0.70
15	A'	1260	1260	49.89	19.76	0.29	0.45
16	A'	1233	1233	9.69	5.57	0.27	0.43
17	A'	1229	1229	15.44	12.31	0.43	0.60
18	A'	1124	1124	3.63	0.58	0.50	0.67
19	A'	1062	1062	2.41	2.54	0.14	0.24
20	A'	1034	1034	1.02	34.31	0.12	0.21
21	A'	851	851	26.27	12.43	0.17	0.29
22	A'	669	669	24.46	3.77	0.39	0.57
23	A'	648	648	0.48	5.29	0.75	0.86
24	A'	452	452	0.07	6.47	0.35	0.51
25	A'	224	224	8.73	0.99	0.59	0.74
26	A"	1024	1024	1.73	7.70	0.75	0.86
27	A"	989	989	0.02	0.15	0.75	0.86
28	A"	978	978	0.14	0.02	0.75	0.86
29	A"	936	936	1.29	1.21	0.75	0.86
30	A"	873	873	0.08	5.13	0.75	0.86
31	A"	761	761	72.41	1.54	0.75	0.86
32	A"	687	687	10.58	0.11	0.75	0.86
33	A"	468	468	6.14	0.38	0.75	0.86
34	A"	420	420	0.11	0.04	0.75	0.86
35	A"	241	241	8.60	1.85	0.75	0.86
36	A"	124	124	5.33	2.08	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.579
C2	-1.039	-0.373
C3	-0.734	-1.737
C4	0.608	-2.158
C5	1.646	-1.213
C6	1.341	0.154
C7	-0.308	2.023
O8	-1.464	2.501
H9	0.568	2.696
H10	-2.067	-0.022
H11	-1.533	-2.472
H12	0.842	-3.218
H13	2.680	-1.541
H14	2.139	0.893

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4095	2.4298	2.8040	2.4336	1.4073	1.4764	2.4155	2.1915	2.1523	3.4146	3.8895	3.4177	2.1621
C2	1.4095		1.3979	2.4292	2.8138	2.4385	2.5050	2.9047	3.4640	1.0852	2.1565	3.4110	3.8988	3.4214
C3	2.4298	1.3979		1.4067	2.4372	2.8080	3.7842	4.3001	4.6201	2.1713	1.0851	2.1630	3.4201	3.8954
C4	2.8040	2.4292	1.4067		1.4037	2.4258	4.2804	5.0987	4.8542	3.4225	2.1632	1.0855	2.1622	3.4140
C5	2.4336	2.8138	2.4372	1.4037		1.4009	3.7806	4.8440	4.0552	3.8987	3.4186	2.1600	1.0851	2.1634
C6	1.4073	2.4385	2.8080	2.4258	1.4009		2.4929	3.6573	2.6571	3.4125	3.8932	3.4090	2.1603	1.0874
C7	1.4764	2.5050	3.7842	4.2804	3.7806	2.4929		1.2504	1.1043	2.6974	4.6591	5.3659	4.6514	2.6955
O8	2.4155	2.9047	4.3001	5.0987	4.8440	3.6573	1.2504		2.0405	2.5942	4.9735	6.1662	5.7889	3.9452
H9	2.1915	3.4640	4.6201	4.8542	4.0552	2.6571	1.1043	2.0405		3.7852	5.5785	5.9204	4.7348	2.3917
H10	2.1523	1.0852	2.1713	3.4225	3.8987	3.4125	2.6974	2.5942	3.7852		2.5073	4.3210	4.9838	4.3042
H11	3.4146	2.1565	1.0851	2.1632	3.4186	3.8932	4.6591	4.9735	5.5785	2.5073		2.4888	4.3142	4.9806
H12	3.8895	3.4110	2.1630	1.0855	2.1600	3.4090	5.3659	6.1662	5.9204	4.3210	2.4888		2.4880	4.3110
H13	3.4177	3.8988	3.4201	2.1622	1.0851	2.1603	4.6514	5.7889	4.7348	4.9838	4.3142	2.4880		2.4939
H14	2.1621	3.4214	3.8954	3.4140	2.1634	1.0874	2.6955	3.9452	2.3917	4.3042	4.9806	4.3110	2.4939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.883	C1	C2	H10	118.677
C1	C6	C5	120.135	C1	C6	H14	119.601
C1	C7	O8	124.503	C1	C7	H9	115.493
C2	C1	C6	119.928	C2	C1	C7	120.444
C2	C3	C4	120.026	C2	C3	H11	120.047
C3	C2	H10	121.440	C3	C4	C5	120.270
C3	C4	H12	119.876	C4	C3	H11	119.927
C4	C5	C6	119.757	C4	C5	H13	120.091
C5	C4	H12	119.854	C5	C6	H14	120.264
C6	C1	C7	119.628	C6	C5	H13	120.152
O8	C7	H9	120.003

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B2PLYP=FULLultrafine/6-31G

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/6-31G

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)