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	hartrees
Energy at 0K	-270.112808
Energy at 298.15K	-270.123918
HF Energy	-270.112808
Nuclear repulsion energy	232.012624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	2928	60.83
2	A'	3183	2893	32.57
3	A'	3161	2872	15.25
4	A'	3154	2866	80.70
5	A'	3148	2860	8.46
6	A'	3083	2801	119.11
7	A'	1996	1813	226.21
8	A'	1632	1483	8.28
9	A'	1617	1470	0.38
10	A'	1611	1464	1.34
11	A'	1583	1438	11.10
12	A'	1551	1409	7.07
13	A'	1544	1403	13.39
14	A'	1541	1400	4.97
15	A'	1495	1358	11.73
16	A'	1395	1267	2.21
17	A'	1222	1110	9.64
18	A'	1131	1027	2.20
19	A'	1100	999	3.46
20	A'	977	888	0.26
21	A'	954	867	7.78
22	A'	739	671	21.51
23	A'	421	382	2.31
24	A'	314	286	5.21
25	A'	149	136	6.23
26	A"	3229	2933	126.55
27	A"	3215	2921	1.19
28	A"	3172	2882	8.92
29	A"	3170	2881	15.35
30	A"	1617	1469	6.61
31	A"	1439	1308	0.15
32	A"	1422	1292	0.18
33	A"	1347	1224	0.08
34	A"	1272	1156	0.00
35	A"	1061	964	1.01
36	A"	930	845	0.00
37	A"	803	730	0.96
38	A"	730	663	1.49
39	A"	260	236	0.00
40	A"	173	157	2.88
41	A"	117	106	1.25
42	A"	78	71	4.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.877	-2.037	0.000
C2	-0.325	-1.131	0.000
C3	0.000	0.357	0.000
C4	-1.252	1.231	0.000
C5	-0.931	2.722	0.000
O6	2.004	-1.676	0.000
H7	0.650	-3.110	0.000
H8	-0.926	-1.403	0.866
H9	-0.926	-1.403	-0.866
H10	0.609	0.589	-0.867
H11	0.609	0.589	0.867
H12	-1.859	0.994	0.871
H13	-1.859	0.994	-0.871
H14	-1.838	3.318	0.000
H15	-0.353	2.997	-0.877
H16	-0.353	2.997	0.877

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5055	2.5499	3.9004	5.0912	1.1834	1.0966	2.0989	2.0989	2.7782	2.7782	4.1752	4.1752	6.0037	5.2556	5.2556
C2	1.5055		1.5234	2.5373	3.9006	2.3922	2.2056	1.0890	1.0890	2.1409	2.1409	2.7616	2.7616	4.6990	4.2200	4.2200
C3	2.5499	1.5234		1.5268	2.5417	2.8548	3.5272	2.1695	2.1695	1.0848	1.0848	2.1494	2.1494	3.4845	2.8036	2.8036
C4	3.9004	2.5373	1.5268		1.5256	4.3649	4.7388	2.7916	2.7916	2.1517	2.1517	1.0874	1.0874	2.1676	2.1670	2.1670
C5	5.0912	3.9006	2.5417	1.5256		5.2876	6.0423	4.2151	4.2151	2.7706	2.7706	2.1462	2.1462	1.0847	1.0854	1.0854
O6	1.1834	2.3922	2.8548	4.3649	5.2876		1.9726	3.0680	3.0680	2.7975	2.7975	4.7761	4.7761	6.3005	5.3064	5.3064
H7	1.0966	2.2056	3.5272	4.7388	6.0423	1.9726		2.4793	2.4793	3.7990	3.7990	4.8878	4.8878	6.8919	6.2500	6.2500
H8	2.0989	1.0890	2.1695	2.7916	4.2151	3.0680	2.4793		1.7330	3.0546	2.5150	2.5719	3.1036	4.8853	4.7670	4.4369
H9	2.0989	1.0890	2.1695	2.7916	4.2151	3.0680	2.4793	1.7330		2.5150	3.0546	3.1036	2.5719	4.8853	4.4369	4.7670
H10	2.7782	2.1409	1.0848	2.1517	2.7706	2.7975	3.7990	3.0546	2.5150		1.7343	3.0459	2.5016	3.7666	2.5932	3.1249
H11	2.7782	2.1409	1.0848	2.1517	2.7706	2.7975	3.7990	2.5150	3.0546	1.7343		2.5016	3.0459	3.7666	3.1249	2.5932
H12	4.1752	2.7616	2.1494	1.0874	2.1462	4.7761	4.8878	2.5719	3.1036	3.0459	2.5016		1.7411	2.4817	3.0550	2.5061
H13	4.1752	2.7616	2.1494	1.0874	2.1462	4.7761	4.8878	3.1036	2.5719	2.5016	3.0459	1.7411		2.4817	2.5061	3.0550
H14	6.0037	4.6990	3.4845	2.1676	1.0847	6.3005	6.8919	4.8853	4.8853	3.7666	3.7666	2.4817	2.4817		1.7537	1.7537
H15	5.2556	4.2200	2.8036	2.1670	1.0854	5.3064	6.2500	4.7670	4.4369	2.5932	3.1249	3.0550	2.5061	1.7537		1.7531
H16	5.2556	4.2200	2.8036	2.1670	1.0854	5.3064	6.2500	4.4369	4.7670	3.1249	2.5932	2.5061	3.0550	1.7537	1.7531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.670	C1	C2	H8	106.897
C1	C2	H9	106.897	C2	C1	O6	125.235
C2	C1	H7	115.007	C2	C3	C4	112.575
C2	C3	H10	109.175	C2	C3	H11	109.175
C3	C2	H8	111.201	C3	C2	H9	111.201
C3	C4	C5	112.750	C3	C4	H12	109.462
C3	C4	H13	109.462	C4	C3	H10	109.789
C4	C3	H11	109.789	C4	C5	H14	111.158
C4	C5	H15	111.067	C4	C5	H16	111.067
C5	C4	H12	109.298	C5	C4	H13	109.298
O6	C1	H7	119.758	H8	C2	H9	105.434
H10	C3	H11	106.129	H12	C4	H13	106.369
H14	C5	H15	107.833	H14	C5	H16	107.833
H15	C5	H16	107.726

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: HF/TZVP

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	0.191
2	C	-0.098
3	C	-0.116
4	C	-0.080
5	C	-0.265
6	O	-0.374
7	H	0.045
8	H	0.092
9	H	0.092
10	H	0.076
11	H	0.076
12	H	0.059
13	H	0.059
14	H	0.091
15	H	0.076
16	H	0.076

	x	y	z	Total
	-2.998	-0.280	0.000	3.011
CHELPG
AIM
ESP

	x	y	z
x	8.916	-0.315	0.000
y	-0.315	9.584	0.000
z	0.000	0.000	7.165

<r²>	251.380
(<r²>)^1/2	15.855

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)