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	hartrees
Energy at 0K	-345.538981
Energy at 298.15K
HF Energy	-345.538981
Nuclear repulsion energy	322.522380

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'	3223	3223	7.71	281.29	0.09	0.17
2	A'	3217	3217	5.73	18.45	0.53	0.69
3	A'	3208	3208	4.00	72.82	0.75	0.86
4	A'	3197	3197	0.95	64.69	0.74	0.85
5	A'	3184	3184	2.81	47.92	0.34	0.51
6	A'	2947	2947	87.67	119.43	0.27	0.43
7	A'	1847	1847	288.05	99.49	0.34	0.51
8	A'	1670	1670	21.68	75.69	0.57	0.72
9	A'	1655	1655	7.85	8.53	0.61	0.75
10	A'	1534	1534	0.58	1.24	0.48	0.65
11	A'	1497	1497	9.55	1.32	0.27	0.43
12	A'	1431	1431	11.05	1.63	0.56	0.72
13	A'	1345	1345	7.42	1.42	0.60	0.75
14	A'	1328	1328	13.90	1.06	0.46	0.63
15	A'	1232	1232	55.23	31.07	0.19	0.32
16	A'	1189	1189	20.04	10.68	0.13	0.24
17	A'	1178	1178	1.03	5.87	0.75	0.86
18	A'	1107	1107	4.15	0.84	0.08	0.14
19	A'	1053	1053	1.48	22.67	0.04	0.08
20	A'	1006	1006	0.01	26.22	0.04	0.07
21	A'	840	840	35.46	11.56	0.08	0.15
22	A'	661	661	24.36	2.69	0.28	0.44
23	A'	625	625	0.43	4.77	0.75	0.86
24	A'	444	444	0.28	5.11	0.21	0.34
25	A'	224	224	8.21	0.61	0.43	0.60
26	A"	1051	1051	0.99	1.49	0.75	0.86
27	A"	1038	1038	0.08	0.12	0.75	0.86
28	A"	1023	1023	0.01	0.07	0.75	0.86
29	A"	961	961	1.22	0.57	0.75	0.86
30	A"	883	883	0.00	0.40	0.75	0.86
31	A"	769	769	53.38	0.34	0.75	0.86
32	A"	705	705	22.74	0.00	0.75	0.86
33	A"	463	463	6.95	0.12	0.75	0.86
34	A"	416	416	0.08	0.00	0.75	0.86
35	A"	235	235	8.26	0.81	0.75	0.86
36	A"	114	114	5.19	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	1.617	-1.215
C6	1.323	0.141
C7	-0.297	2.019
O8	-1.404	2.484
H9	0.594	2.676
H10	-2.057	-0.004
H11	-1.544	-2.443
H12	0.808	-3.198
H13	2.645	-1.549
H14	2.120	0.876

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3931	2.4004	2.7685	2.4058	1.3898	1.4817	2.3763	2.1910	2.1352	3.3831	3.8505	3.3875	2.1424
C2	1.3931		1.3832	2.4033	2.7867	2.4132	2.4941	2.8713	3.4493	1.0821	2.1408	3.3817	3.8680	3.3914
C3	2.4004	1.3832		1.3923	2.4131	2.7783	3.7604	4.2511	4.5905	2.1573	1.0816	2.1460	3.3929	3.8622
C4	2.7685	2.4033	1.3923		1.3878	2.3983	4.2502	5.0324	4.8157	3.3954	2.1474	1.0820	2.1455	3.3852
C5	2.4058	2.7867	2.4131	1.3878		1.3874	3.7572	4.7755	4.0229	3.8685	3.3908	2.1419	1.0814	2.1505
C6	1.3898	2.4132	2.7783	2.3983	1.3874		2.4798	3.5951	2.6375	3.3836	3.8599	3.3788	2.1462	1.0839
C7	1.4817	2.4941	3.7604	4.2502	3.7572	2.4798		1.2005	1.1075	2.6812	4.6327	5.3321	4.6246	2.6736
O8	2.3763	2.8713	4.2511	5.0324	4.7755	3.5951	1.2005		2.0068	2.5728	4.9297	6.0973	5.7152	3.8733
H9	2.1910	3.4493	4.5905	4.8157	4.0229	2.6375	1.1075	2.0068		3.7699	5.5478	5.8778	4.6969	2.3598
H10	2.1352	1.0821	2.1573	3.3954	3.8685	3.3836	2.6812	2.5728	3.7699		2.4930	4.2906	4.9498	4.2691
H11	3.3831	2.1408	1.0816	2.1474	3.3908	3.8599	4.6327	4.9297	5.5478	2.4930		2.4693	4.2829	4.9438
H12	3.8505	3.3817	2.1460	1.0820	2.1419	3.3788	5.3321	6.0973	5.8778	4.2906	2.4693		2.4684	4.2801
H13	3.3875	3.8680	3.3929	2.1455	1.0814	2.1462	4.6246	5.7152	4.6969	4.9498	4.2829	2.4684		2.4817
H14	2.1424	3.3914	3.8622	3.3852	2.1505	1.0839	2.6736	3.8733	2.3598	4.2691	4.9438	4.2801	2.4817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.681	C1	C2	H10	118.693
C1	C6	C5	120.055	C1	C6	H14	119.489
C1	C7	O8	124.407	C1	C7	H9	114.843
C2	C1	C6	120.259	C2	C1	C7	120.331
C2	C3	C4	119.972	C2	C3	H11	120.092
C3	C2	H10	121.626	C3	C4	C5	120.453
C3	C4	H12	119.772	C4	C3	H11	119.937
C4	C5	C6	119.579	C4	C5	H13	120.164
C5	C4	H12	119.775	C5	C6	H14	120.456
C6	C1	C7	119.410	C6	C5	H13	120.256
O8	C7	H9	120.750

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: M06-2X/6-311+G(3df,2p)

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	0.698
2	C	0.094
3	C	-0.138
4	C	-0.260
5	C	-0.164
6	C	-0.794
7	C	0.231
8	O	-0.703
9	H	0.154
10	H	0.202
11	H	0.169
12	H	0.166
13	H	0.168
14	H	0.176

	x	y	z	Total
	2.322	-2.367	0.000	3.316
CHELPG
AIM
ESP

	x	y	z
x	13.773	-1.117	0.000
y	-1.117	16.054	0.000
z	0.000	0.000	7.232

<r²>	259.960
(<r²>)^1/2	16.123

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)