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	hartrees
Energy at 0K	-345.553046
Energy at 298.15K
HF Energy	-345.553046
Nuclear repulsion energy	322.526160

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'	3228	3085	7.72	287.18	0.09	0.17
2	A'	3223	3080	5.52	17.73	0.55	0.71
3	A'	3214	3072	4.05	73.87	0.75	0.86
4	A'	3203	3061	0.89	63.38	0.74	0.85
5	A'	3190	3048	3.01	52.28	0.34	0.51
6	A'	2955	2824	86.33	121.41	0.26	0.42
7	A'	1837	1755	293.70	102.50	0.34	0.51
8	A'	1672	1598	22.72	78.90	0.57	0.73
9	A'	1658	1585	8.74	9.57	0.61	0.76
10	A'	1536	1468	0.78	1.23	0.49	0.66
11	A'	1498	1432	10.10	1.46	0.28	0.44
12	A'	1429	1366	10.19	1.56	0.51	0.67
13	A'	1346	1287	6.79	1.49	0.61	0.76
14	A'	1331	1272	15.50	1.15	0.43	0.60
15	A'	1237	1182	56.88	32.34	0.18	0.30
16	A'	1188	1136	17.31	9.59	0.14	0.25
17	A'	1176	1124	1.12	5.96	0.75	0.86
18	A'	1107	1058	4.02	0.84	0.07	0.13
19	A'	1056	1009	2.01	18.80	0.04	0.07
20	A'	1023	978	0.16	31.73	0.04	0.07
21	A'	846	809	35.35	13.32	0.07	0.13
22	A'	662	633	24.95	2.63	0.28	0.43
23	A'	628	600	0.46	4.42	0.75	0.86
24	A'	445	425	0.26	5.21	0.19	0.32
25	A'	223	213	8.39	0.64	0.43	0.60
26	A"	1052	1006	1.06	1.55	0.75	0.86
27	A"	1033	987	0.01	0.02	0.75	0.86
28	A"	1016	971	0.01	0.07	0.75	0.86
29	A"	960	917	1.18	0.55	0.75	0.86
30	A"	883	844	0.00	0.39	0.75	0.86
31	A"	770	736	54.94	0.36	0.75	0.86
32	A"	704	673	22.05	0.00	0.75	0.86
33	A"	463	443	7.13	0.11	0.75	0.86
34	A"	413	394	0.09	0.00	0.75	0.86
35	A"	234	224	8.16	0.81	0.75	0.86
36	A"	114	109	5.38	1.16	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.567
C2	-1.037	-0.363
C3	-0.744	-1.715
C4	0.582	-2.140
C5	1.616	-1.215
C6	1.323	0.141
C7	-0.296	2.017
O8	-1.403	2.486
H9	0.595	2.673
H10	-2.057	-0.004
H11	-1.544	-2.443
H12	0.807	-3.198
H13	2.644	-1.550
H14	2.120	0.875

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3931	2.4001	2.7683	2.4056	1.3896	1.4804	2.3777	2.1890	2.1349	3.3827	3.8500	3.3870	2.1419
C2	1.3931		1.3829	2.4030	2.7864	2.4129	2.4935	2.8733	3.4477	1.0817	2.1405	3.3810	3.8674	3.3908
C3	2.4001	1.3829		1.3922	2.4127	2.7778	3.7592	4.2527	4.5883	2.1567	1.0812	2.1455	3.3922	3.8613
C4	2.7683	2.4030	1.3922		1.3875	2.3979	4.2487	5.0338	4.8130	3.3948	2.1467	1.0816	2.1449	3.3844
C5	2.4056	2.7864	2.4127	1.3875		1.3873	3.7556	4.7767	4.0202	3.8678	3.3899	2.1415	1.0810	2.1499
C6	1.3896	2.4129	2.7778	2.3979	1.3873		2.4782	3.5961	2.6349	3.3830	3.8590	3.3782	2.1458	1.0836
C7	1.4804	2.4935	3.7592	4.2487	3.7556	2.4782		1.2025	1.1066	2.6811	4.6318	5.3303	4.6226	2.6719
O8	2.3777	2.8733	4.2527	5.0338	4.7767	3.5961	1.2025		2.0073	2.5748	4.9315	6.0984	5.7159	3.8737
H9	2.1890	3.4477	4.5883	4.8130	4.0202	2.6349	1.1066	2.0073		3.7689	5.5456	5.8748	4.6940	2.3573
H10	2.1349	1.0817	2.1567	3.3948	3.8678	3.3830	2.6811	2.5748	3.7689		2.4927	4.2896	4.9488	4.2682
H11	3.3827	2.1405	1.0812	2.1467	3.3899	3.8590	4.6318	4.9315	5.5456	2.4927		2.4682	4.2816	4.9425
H12	3.8500	3.3810	2.1455	1.0816	2.1415	3.3782	5.3303	6.0984	5.8748	4.2896	2.4682		2.4679	4.2792
H13	3.3870	3.8674	3.3922	2.1449	1.0810	2.1458	4.6226	5.7159	4.6940	4.9488	4.2816	2.4679		2.4812
H14	2.1419	3.3908	3.8613	3.3844	2.1499	1.0836	2.6719	3.8737	2.3573	4.2682	4.9425	4.2792	2.4812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.680	C1	C2	H10	118.693
C1	C6	C5	120.064	C1	C6	H14	119.489
C1	C7	O8	124.481	C1	C7	H9	114.824
C2	C1	C6	120.249	C2	C1	C7	120.371
C2	C3	C4	119.980	C2	C3	H11	120.117
C3	C2	H10	121.628	C3	C4	C5	120.449
C3	C4	H12	119.765	C4	C3	H11	119.902
C4	C5	C6	119.579	C4	C5	H13	120.160
C5	C4	H12	119.786	C5	C6	H14	120.447
C6	C1	C7	119.381	C6	C5	H13	120.261
O8	C7	H9	120.695

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: M06-2X/aug-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	1.620
2	C	-0.709
3	C	-0.160
4	C	-0.196
5	C	-0.129
6	C	-0.827
7	C	-0.234
8	O	-0.853
9	H	0.427
10	H	0.273
11	H	0.140
12	H	0.229
13	H	0.154
14	H	0.265

	x	y	z	Total
	2.351	-2.402	0.000	3.361
CHELPG
AIM
ESP

	x	y	z
x	13.875	-1.131	0.000
y	-1.131	16.192	0.000
z	0.000	0.000	7.354

<r²>	259.978
(<r²>)^1/2	16.124

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)