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	hartrees
Energy at 0K	-345.397469
Energy at 298.15K
HF Energy	-345.397469
Nuclear repulsion energy	318.792973

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'	3153	3153	11.36	222.87	0.10	0.19
2	A'	3146	3146	20.40	144.34	0.13	0.22
3	A'	3135	3135	19.40	91.68	0.75	0.86
4	A'	3124	3124	1.32	93.60	0.66	0.80
5	A'	3114	3114	5.56	46.00	0.42	0.59
6	A'	2810	2810	139.80	162.30	0.30	0.46
7	A'	1705	1705	268.03	109.60	0.36	0.53
8	A'	1602	1602	36.63	99.60	0.56	0.72
9	A'	1583	1583	16.09	15.01	0.53	0.69
10	A'	1476	1476	1.97	0.60	0.68	0.81
11	A'	1441	1441	12.54	2.96	0.29	0.45
12	A'	1381	1381	4.48	3.06	0.44	0.61
13	A'	1357	1357	5.66	0.33	0.49	0.66
14	A'	1296	1296	13.94	0.86	0.33	0.50
15	A'	1197	1197	55.19	24.13	0.20	0.34
16	A'	1160	1160	21.64	8.40	0.11	0.20
17	A'	1157	1157	6.50	8.65	0.55	0.71
18	A'	1078	1078	5.11	0.91	0.11	0.20
19	A'	1021	1021	2.32	20.47	0.04	0.08
20	A'	989	989	0.48	34.25	0.04	0.08
21	A'	820	820	29.67	16.27	0.06	0.11
22	A'	645	645	21.02	2.93	0.31	0.47
23	A'	613	613	0.39	4.71	0.74	0.85
24	A'	433	433	0.28	7.66	0.22	0.35
25	A'	218	218	7.25	0.57	0.43	0.60
26	A"	998	998	1.23	1.43	0.75	0.86
27	A"	974	974	0.03	0.10	0.75	0.86
28	A"	959	959	0.00	0.05	0.75	0.86
29	A"	909	909	1.19	0.57	0.75	0.86
30	A"	831	831	0.00	0.29	0.75	0.86
31	A"	738	738	34.76	0.35	0.75	0.86
32	A"	684	684	37.80	0.05	0.75	0.86
33	A"	454	454	6.86	0.22	0.75	0.86
34	A"	404	404	0.10	0.01	0.75	0.86
35	A"	232	232	6.57	0.98	0.75	0.86
36	A"	115	115	4.01	1.38	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.577
C2	-1.053	-0.363
C3	-0.765	-1.730
C4	0.572	-2.170
C5	1.624	-1.240
C6	1.337	0.132
C7	-0.281	2.035
O8	-1.397	2.536
H9	0.637	2.683
H10	-2.084	0.003
H11	-1.579	-2.462
H12	0.793	-3.242
H13	2.662	-1.585
H14	2.149	0.867

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4114	2.4307	2.8054	2.4366	1.4089	1.4849	2.4062	2.1998	2.1614	3.4244	3.8998	3.4293	2.1684
C2	1.4114		1.3977	2.4305	2.8173	2.4407	2.5189	2.9187	3.4826	1.0932	2.1640	3.4201	3.9112	3.4302
C3	2.4307	1.3977		1.4078	2.4391	2.8082	3.7963	4.3126	4.6302	2.1773	1.0941	2.1708	3.4303	3.9036
C4	2.8054	2.4305	1.4078		1.4040	2.4251	4.2902	5.1009	4.8527	3.4310	2.1708	1.0944	2.1700	3.4215
C5	2.4366	2.8173	2.4391	1.4040		1.4012	3.7884	4.8355	4.0447	3.9103	3.4281	2.1674	1.0939	2.1711
C6	1.4089	2.4407	2.8082	2.4251	1.4012		2.4978	3.6406	2.6453	3.4229	3.9023	3.4168	2.1688	1.0955
C7	1.4849	2.5189	3.7963	4.2902	3.7884	2.4978		1.2235	1.1229	2.7168	4.6804	5.3846	4.6653	2.6959
O8	2.4062	2.9187	4.3126	5.1009	4.8355	3.6406	1.2235		2.0389	2.6246	5.0009	6.1785	5.7843	3.9191
H9	2.1998	3.4826	4.6302	4.8527	4.0447	2.6453	1.1229	2.0389		3.8186	5.6011	5.9262	4.7240	2.3631
H10	2.1614	1.0932	2.1773	3.4310	3.9103	3.4229	2.7168	2.6246	3.8186		2.5155	4.3358	5.0042	4.3200
H11	3.4244	2.1640	1.0941	2.1708	3.4281	3.9023	4.6804	5.0009	5.6011	2.5155		2.4968	4.3306	4.9977
H12	3.8998	3.4201	2.1708	1.0944	2.1674	3.4168	5.3846	6.1785	5.9262	4.3358	2.4968		2.4973	4.3264
H13	3.4293	3.9112	3.4303	2.1700	1.0939	2.1688	4.6653	5.7843	4.7240	5.0042	4.3306	2.4973		2.5051
H14	2.1684	3.4302	3.9036	3.4215	2.1711	1.0955	2.6959	3.9191	2.3631	4.3200	4.9977	4.3264	2.5051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.837	C1	C2	H10	118.757
C1	C6	C5	120.243	C1	C6	H14	119.430
C1	C7	O8	125.066	C1	C7	H9	114.324
C2	C1	C6	119.855	C2	C1	C7	120.827
C2	C3	C4	120.077	C2	C3	H11	120.067
C3	C2	H10	121.407	C3	C4	C5	120.336
C3	C4	H12	119.828	C4	C3	H11	119.856
C4	C5	C6	119.652	C4	C5	H13	120.116
C5	C4	H12	119.836	C5	C6	H14	120.327
C6	C1	C7	119.317	C6	C5	H13	120.232
O8	C7	H9	120.611

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B97D3/aug-cc-pVDZ

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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Number	Element	Mulliken
1	C	1.765
2	C	0.511
3	C	0.602
4	C	0.380
5	C	0.509
6	C	0.360
7	C	0.685
8	O	-0.584
9	H	-0.471
10	H	-0.856
11	H	-0.682
12	H	-0.665
13	H	-0.687
14	H	-0.869

	x	y	z	Total
	2.264	-2.702	0.000	3.525
CHELPG
AIM
ESP

	x	y	z
x	14.796	-1.321	0.000
y	-1.321	17.931	0.000
z	0.000	0.000	7.624

<r²>	265.607
(<r²>)^1/2	16.297

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)