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	hartrees
Energy at 0K	-345.488824
Energy at 298.15K
HF Energy	-345.488824
Nuclear repulsion energy	317.555672

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'	3124	3124	9.16	225.11	0.10	0.19
2	A'	3117	3117	14.93	151.67	0.13	0.23
3	A'	3107	3107	16.12	96.31	0.74	0.85
4	A'	3097	3097	0.77	99.76	0.63	0.78
5	A'	3087	3087	4.46	44.25	0.42	0.60
6	A'	2788	2788	128.60	166.97	0.30	0.47
7	A'	1671	1671	256.40	111.16	0.36	0.52
8	A'	1574	1574	38.21	106.68	0.55	0.71
9	A'	1555	1555	16.63	16.20	0.53	0.69
10	A'	1459	1459	1.81	0.74	0.68	0.81
11	A'	1427	1427	12.88	3.14	0.28	0.44
12	A'	1366	1366	3.34	2.99	0.34	0.51
13	A'	1329	1329	4.42	0.83	0.72	0.84
14	A'	1289	1289	14.99	0.83	0.31	0.48
15	A'	1179	1179	50.73	22.03	0.22	0.36
16	A'	1149	1149	17.14	7.44	0.13	0.24
17	A'	1145	1145	17.52	12.57	0.37	0.54
18	A'	1065	1065	4.91	0.89	0.11	0.20
19	A'	1008	1008	2.35	18.75	0.04	0.08
20	A'	977	977	0.63	36.63	0.04	0.08
21	A'	809	809	29.08	16.81	0.06	0.11
22	A'	638	638	20.74	2.82	0.30	0.46
23	A'	607	607	0.30	4.78	0.74	0.85
24	A'	428	428	0.28	7.88	0.21	0.34
25	A'	214	214	7.13	0.59	0.40	0.58
26	A"	995	995	1.35	1.80	0.75	0.86
27	A"	984	984	0.13	0.25	0.75	0.86
28	A"	972	972	0.01	0.09	0.75	0.86
29	A"	918	918	1.04	0.66	0.75	0.86
30	A"	843	843	0.02	0.16	0.75	0.86
31	A"	745	745	39.49	0.33	0.75	0.86
32	A"	685	685	30.17	0.02	0.75	0.86
33	A"	460	460	6.82	0.26	0.75	0.86
34	A"	410	410	0.08	0.01	0.75	0.86
35	A"	236	236	6.57	1.02	0.75	0.86
36	A"	118	118	4.05	1.52	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.579
C2	-1.057	-0.364
C3	-0.769	-1.737
C4	0.573	-2.179
C5	1.629	-1.247
C6	1.341	0.130
C7	-0.279	2.044
O8	-1.400	2.550
H9	0.638	2.694
H10	-2.090	0.001
H11	-1.585	-2.469
H12	0.793	-3.254
H13	2.669	-1.593
H14	2.157	0.865

	C1	C2	C3	C4	C5	C6	C7	O8	H9	H10	H11	H12	H13	H14
C1		1.4172	2.4406	2.8175	2.4467	1.4146	1.4909	2.4173	2.2086	2.1691	3.4359	3.9141	3.4410	2.1754
C2	1.4172		1.4027	2.4398	2.8273	2.4493	2.5306	2.9339	3.4966	1.0956	2.1700	3.4312	3.9234	3.4412
C3	2.4406	1.4027		1.4130	2.4474	2.8179	3.8123	4.3327	4.6487	2.1830	1.0963	2.1773	3.4407	3.9155
C4	2.8175	2.4398	1.4130		1.4089	2.4341	4.3083	5.1242	4.8734	3.4418	2.1772	1.0966	2.1763	3.4320
C5	2.4467	2.8273	2.4474	1.4089		1.4064	3.8036	4.8566	4.0626	3.9227	3.4384	2.1740	1.0961	2.1769
C6	1.4146	2.4493	2.8179	2.4341	1.4064		2.5078	3.6567	2.6580	3.4343	3.9142	3.4279	2.1750	1.0977
C7	1.4909	2.5306	3.8123	4.3083	3.8036	2.5078		1.2299	1.1245	2.7303	4.6980	5.4049	4.6815	2.7059
O8	2.4173	2.9339	4.3327	5.1242	4.8566	3.6567	1.2299		2.0440	2.6406	5.0221	6.2039	5.8067	3.9356
H9	2.2086	3.4966	4.6487	4.8734	4.0626	2.6580	1.1245	2.0440		3.8338	5.6211	5.9491	4.7430	2.3763
H10	2.1691	1.0956	2.1830	3.4418	3.9227	3.4343	2.7303	2.6406	3.8338		2.5210	4.3481	5.0188	4.3341
H11	3.4359	2.1700	1.0963	2.1772	3.4384	3.9142	4.6980	5.0221	5.6211	2.5210		2.5042	4.3429	5.0118
H12	3.9141	3.4312	2.1773	1.0966	2.1740	3.4279	5.4049	6.2039	5.9491	4.3481	2.5042		2.5050	4.3388
H13	3.4410	3.9234	3.4407	2.1763	1.0961	2.1750	4.6815	5.8067	4.7430	5.0188	4.3429	2.5050		2.5111
H14	2.1754	3.4412	3.9155	3.4320	2.1769	1.0977	2.7059	3.9356	2.3763	4.3341	5.0118	4.3388	2.5111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.879	C1	C2	H10	118.800
C1	C6	C5	120.296	C1	C6	H14	119.440
C1	C7	O8	125.078	C1	C7	H9	114.498
C2	C1	C6	119.747	C2	C1	C7	120.944
C2	C3	C4	120.112	C2	C3	H11	120.038
C3	C2	H10	121.321	C3	C4	C5	120.291
C3	C4	H12	119.839	C4	C3	H11	119.849
C4	C5	C6	119.675	C4	C5	H13	120.115
C5	C4	H12	119.870	C5	C6	H14	120.264
C6	C1	C7	119.308	C6	C5	H13	120.210
O8	C7	H9	120.424

All results from a given calculation for C₆H₅CHO (benzaldehyde)

using model chemistry: BLYP/daug-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	4.855
2	C	0.188
3	C	-0.059
4	C	2.405
5	C	1.015
6	C	0.514
7	C	0.244
8	O	-0.460
9	H	-1.422
10	H	-1.498
11	H	-1.382
12	H	-1.450
13	H	-1.429
14	H	-1.521

	x	y	z	Total
	2.272	-2.716	0.000	3.541
CHELPG
AIM
ESP

	x	y	z
x	15.090	-1.346	0.000
y	-1.346	18.334	0.000
z	0.000	0.000	7.744

<r²>	267.996
(<r²>)^1/2	16.371

All results from a given calculation for C6H5CHO (benzaldehyde)

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅CHO (benzaldehyde)