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	hartrees
Energy at 0K	-345.559383
Energy at 298.15K
HF Energy	-345.559383
Nuclear repulsion energy	322.150836

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'	3203	3091	8.88	259.82	0.09	0.17
2	A'	3197	3085	9.25	65.82	0.16	0.28
3	A'	3187	3076	8.91	81.43	0.75	0.86
4	A'	3176	3065	0.91	77.49	0.70	0.82
5	A'	3165	3054	3.53	46.27	0.38	0.55
6	A'	2887	2786	110.23	141.79	0.28	0.44
7	A'	1786	1723	284.16	111.52	0.35	0.52
8	A'	1651	1593	31.73	92.29	0.56	0.71
9	A'	1635	1578	11.40	10.65	0.56	0.72
10	A'	1524	1471	0.92	1.22	0.52	0.69
11	A'	1488	1436	12.92	2.05	0.28	0.44
12	A'	1416	1366	6.07	1.87	0.39	0.56
13	A'	1368	1320	5.37	1.21	0.75	0.86
14	A'	1336	1289	17.45	1.19	0.32	0.49
15	A'	1229	1186	59.88	28.48	0.20	0.33
16	A'	1184	1143	21.83	9.68	0.11	0.21
17	A'	1179	1138	2.02	6.36	0.70	0.82
18	A'	1102	1063	5.14	0.86	0.09	0.16
19	A'	1048	1011	2.80	15.91	0.04	0.07
20	A'	1020	984	0.48	35.44	0.04	0.08
21	A'	842	812	32.75	13.77	0.06	0.11
22	A'	660	637	22.86	2.72	0.28	0.44
23	A'	625	604	0.49	4.27	0.75	0.85
24	A'	440	425	0.30	5.86	0.20	0.33
25	A'	214	207	7.92	0.58	0.42	0.60
26	A"	1036	999	1.30	1.39	0.75	0.86
27	A"	1019	983	0.06	0.06	0.75	0.86
28	A"	1003	968	0.01	0.07	0.75	0.86
29	A"	948	915	1.06	0.56	0.75	0.86
30	A"	871	840	0.01	0.33	0.75	0.86
31	A"	764	738	49.72	0.38	0.75	0.86
32	A"	703	678	25.84	0.00	0.75	0.86
33	A"	461	445	6.62	0.15	0.75	0.86
34	A"	411	397	0.10	0.00	0.75	0.86
35	A"	232	224	7.22	0.84	0.75	0.86
36	A"	115	111	4.72	1.28	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.569
C2	-1.041	-0.360
C3	-0.756	-1.714
C4	0.568	-2.147
C5	1.608	-1.227
C6	1.322	0.130
C7	-0.281	2.017
O8	-1.383	2.510
H9	0.625	2.660
H10	-2.062	0.002
H11	-1.561	-2.438
H12	0.787	-3.208
H13	2.635	-1.568
H14	2.125	0.860

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.3957	2.4044	2.7744	2.4101	1.3929	1.4752	2.3830	2.1825	2.1382	3.3880	3.8576	3.3927	2.1450
C2	1.3957		1.3830	2.4042	2.7870	2.4139	2.4962	2.8901	3.4495	1.0828	2.1417	3.3837	3.8698	3.3935
C3	2.4044	1.3830		1.3927	2.4132	2.7783	3.7609	4.2694	4.5864	2.1560	1.0830	2.1477	3.3944	3.8631
C4	2.7744	2.4042	1.3927		1.3885	2.3989	4.2495	5.0484	4.8072	3.3957	2.1484	1.0833	2.1471	3.3860
C5	2.4101	2.7870	2.4132	1.3885		1.3868	3.7535	4.7858	4.0091	3.8696	3.3921	2.1442	1.0828	2.1497
C6	1.3929	2.4139	2.7783	2.3989	1.3868		2.4757	3.6025	2.6240	3.3862	3.8612	3.3807	2.1467	1.0849
C7	1.4752	2.4962	3.7609	4.2495	3.7535	2.4757		1.2073	1.1106	2.6893	4.6355	5.3327	4.6211	2.6699
O8	2.3830	2.8901	4.2694	5.0484	4.7858	3.6025	1.2073		2.0135	2.5976	4.9508	6.1151	5.7246	3.8768
H9	2.1825	3.4495	4.5864	4.8072	4.0091	2.6240	1.1106	2.0135		3.7792	5.5470	5.8699	4.6815	2.3436
H10	2.1382	1.0828	2.1560	3.3957	3.8696	3.3862	2.6893	2.5976	3.7792		2.4911	4.2915	4.9524	4.2739
H11	3.3880	2.1417	1.0830	2.1484	3.3921	3.8612	4.6355	4.9508	5.5470	2.4911		2.4706	4.2854	4.9460
H12	3.8576	3.3837	2.1477	1.0833	2.1442	3.3807	5.3327	6.1151	5.8699	4.2915	2.4706		2.4710	4.2819
H13	3.3927	3.8698	3.3944	2.1471	1.0828	2.1467	4.6211	5.7246	4.6815	4.9524	4.2854	2.4710		2.4805
H14	2.1450	3.3935	3.8631	3.3860	2.1497	1.0849	2.6699	3.8768	2.3436	4.2739	4.9460	4.2819	2.4805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.838	C1	C2	H10	118.698
C1	C6	C5	120.229	C1	C6	H14	119.408
C1	C7	O8	125.039	C1	C7	H9	114.403
C2	C1	C6	119.906	C2	C1	C7	120.775
C2	C3	C4	120.030	C2	C3	H11	120.087
C3	C2	H10	121.464	C3	C4	C5	120.379
C3	C4	H12	119.797	C4	C3	H11	119.884
C4	C5	C6	119.618	C4	C5	H13	120.141
C5	C4	H12	119.824	C5	C6	H14	120.363
C6	C1	C7	119.319	C6	C5	H13	120.241
O8	C7	H9	120.558

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: B3PW91/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	1.132
2	C	-0.779
3	C	-0.399
4	C	-0.361
5	C	-0.366
6	C	-0.845
7	C	-0.088
8	O	-0.729
9	H	0.408
10	H	0.429
11	H	0.366
12	H	0.431
13	H	0.381
14	H	0.421

	x	y	z	Total
	2.292	-2.583	0.000	3.453
CHELPG
AIM
ESP

	x	y	z
x	14.058	-1.207	0.000
y	-1.207	16.801	0.000
z	0.000	0.000	7.327

<r²>	260.476
(<r²>)^1/2	16.139

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)