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	hartrees
Energy at 0K	-345.475907
Energy at 298.15K
HF Energy	-345.475907
Nuclear repulsion energy	320.480528

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'	3147	3147	11.53	246.91	0.10	0.18
2	A'	3141	3141	17.78	110.53	0.14	0.24
3	A'	3131	3131	16.07	91.49	0.75	0.86
4	A'	3119	3119	1.07	85.81	0.68	0.81
5	A'	3108	3108	5.62	48.38	0.40	0.57
6	A'	2798	2798	138.40	161.01	0.30	0.46
7	A'	1711	1711	268.26	109.65	0.36	0.53
8	A'	1599	1599	36.66	98.74	0.56	0.71
9	A'	1582	1582	13.70	13.01	0.54	0.70
10	A'	1489	1489	1.45	0.83	0.65	0.79
11	A'	1456	1456	12.72	2.85	0.27	0.43
12	A'	1392	1392	3.73	2.55	0.33	0.50
13	A'	1346	1346	4.34	0.85	0.73	0.84
14	A'	1313	1313	16.93	0.85	0.32	0.49
15	A'	1200	1200	51.30	21.10	0.22	0.36
16	A'	1166	1166	23.41	8.98	0.10	0.19
17	A'	1164	1164	10.71	9.88	0.47	0.64
18	A'	1081	1081	4.60	0.75	0.11	0.20
19	A'	1025	1025	2.91	11.93	0.04	0.07
20	A'	1001	1001	0.82	42.62	0.04	0.08
21	A'	824	824	30.85	16.25	0.05	0.10
22	A'	650	650	21.03	2.73	0.29	0.44
23	A'	619	619	0.35	4.41	0.74	0.85
24	A'	434	434	0.33	7.26	0.20	0.34
25	A'	217	217	7.03	0.55	0.41	0.58
26	A"	1002	1002	1.16	1.36	0.75	0.86
27	A"	990	990	0.20	0.28	0.75	0.86
28	A"	975	975	0.00	0.08	0.75	0.86
29	A"	920	920	1.00	0.60	0.75	0.86
30	A"	843	843	0.01	0.29	0.75	0.86
31	A"	744	744	42.12	0.37	0.75	0.86
32	A"	688	688	28.76	0.02	0.75	0.86
33	A"	451	451	6.08	0.22	0.75	0.86
34	A"	405	405	0.09	0.01	0.75	0.86
35	A"	228	228	6.50	0.98	0.75	0.86
36	A"	112	112	4.01	1.47	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.573
C2	-1.049	-0.361
C3	-0.765	-1.721
C4	0.564	-2.160
C5	1.612	-1.238
C6	1.329	0.126
C7	-0.275	2.026
O8	-1.381	2.533
H9	0.642	2.663
H10	-2.071	0.004
H11	-1.574	-2.446
H12	0.781	-3.225
H13	2.641	-1.582
H14	2.135	0.856

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4038	2.4178	2.7906	2.4237	1.4014	1.4793	2.3976	2.1867	2.1476	3.4039	3.8768	3.4088	2.1541
C2	1.4038		1.3896	2.4167	2.8013	2.4267	2.5091	2.9122	3.4642	1.0854	2.1500	3.3988	3.8871	3.4086
C3	2.4178	1.3896		1.4000	2.4255	2.7922	3.7790	4.2978	4.6041	2.1637	1.0860	2.1570	3.4093	3.8799
C4	2.7906	2.4167	1.4000		1.3960	2.4113	4.2697	5.0801	4.8239	3.4102	2.1571	1.0862	2.1561	3.4010
C5	2.4237	2.8013	2.4255	1.3960		1.3932	3.7697	4.8136	4.0192	3.8865	3.4071	2.1536	1.0858	2.1581
C6	1.4014	2.4267	2.7922	2.4113	1.3932		2.4858	3.6237	2.6276	3.4018	3.8782	3.3956	2.1549	1.0877
C7	1.4793	2.5091	3.7790	4.2697	3.7697	2.4858		1.2167	1.1163	2.7045	4.6565	5.3559	4.6394	2.6792
O8	2.3976	2.9122	4.2978	5.0801	4.8136	3.6237	1.2167		2.0273	2.6208	4.9818	6.1499	5.7542	3.8957
H9	2.1867	3.4642	4.6041	4.8239	4.0192	2.6276	1.1163	2.0273		3.7986	5.5684	5.8892	4.6924	2.3441
H10	2.1476	1.0854	2.1637	3.4102	3.8865	3.4018	2.7045	2.6208	3.7986		2.4996	4.3083	4.9723	4.2918
H11	3.4039	2.1500	1.0860	2.1571	3.4071	3.8782	4.6565	4.9818	5.5684	2.4996		2.4809	4.3029	4.9658
H12	3.8768	3.3988	2.1570	1.0862	2.1536	3.3956	5.3559	6.1499	5.8892	4.3083	2.4809		2.4814	4.2995
H13	3.4088	3.8871	3.4093	2.1561	1.0858	2.1549	4.6394	5.7542	4.6924	4.9723	4.3029	2.4814		2.4902
H14	2.1541	3.4086	3.8799	3.4010	2.1581	1.0877	2.6792	3.8957	2.3441	4.2918	4.9658	4.2995	2.4902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.886	C1	C2	H10	118.695
C1	C6	C5	120.287	C1	C6	H14	119.324
C1	C7	O8	125.303	C1	C7	H9	114.076
C2	C1	C6	119.776	C2	C1	C7	120.959
C2	C3	C4	120.071	C2	C3	H11	120.073
C3	C2	H10	121.419	C3	C4	C5	120.332
C3	C4	H12	119.824	C4	C3	H11	119.856
C4	C5	C6	119.648	C4	C5	H13	120.119
C5	C4	H12	119.844	C5	C6	H14	120.389
C6	C1	C7	119.265	C6	C5	H13	120.233
O8	C7	H9	120.621

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B97D3/daug-cc-pVTZ

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	0.538
2	C	0.115
3	C	-0.369
4	C	-0.177
5	C	-0.247
6	C	-0.407
7	C	0.208
8	O	-1.167
9	H	0.440
10	H	0.135
11	H	0.290
12	H	0.147
13	H	0.357
14	H	0.135

	x	y	z	Total
	2.225	-2.692	0.000	3.492
CHELPG
AIM
ESP

	x	y	z
x	14.608	-1.272	0.000
y	-1.272	17.717	0.000
z	0.000	0.000	7.563

<r²>	263.220
(<r²>)^1/2	16.224

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)