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	hartrees
Energy at 0K	-270.120495
Energy at 298.15K	-270.131183
HF Energy	-270.120495
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3063	3011	40.94
2	A'	3014	2962	27.92
3	A'	2990	2939	23.02
4	A'	2982	2932	25.08
5	A'	2966	2915	17.75
6	A'	2802	2754	198.10
7	A'	1681	1652	75.21
8	A'	1543	1516	6.65
9	A'	1525	1500	3.26
10	A'	1514	1489	0.91
11	A'	1470	1445	21.62
12	A'	1432	1408	3.77
13	A'	1407	1384	5.53
14	A'	1375	1351	2.03
15	A'	1352	1329	9.63
16	A'	1282	1260	15.57
17	A'	1123	1104	16.49
18	A'	1042	1024	1.86
19	A'	1005	988	1.99
20	A'	911	895	0.39
21	A'	863	848	18.45
22	A'	682	670	7.80
23	A'	397	390	2.52
24	A'	295	290	4.46
25	A'	140	137	4.94
26	A"	3068	3016	83.24
27	A"	3053	3001	0.02
28	A"	3012	2961	4.47
29	A"	2993	2942	6.56
30	A"	1538	1512	8.19
31	A"	1346	1323	0.17
32	A"	1327	1304	0.01
33	A"	1247	1226	0.00
34	A"	1156	1137	0.40
35	A"	993	976	1.00
36	A"	866	851	0.62
37	A"	751	738	2.60
38	A"	675	664	7.36
39	A"	237	233	0.00
40	A"	186	183	0.42
41	A"	102	101	1.10
42	A"	41	41	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.780	-2.086	0.000
C2	-0.415	-1.146	0.000
C3	0.000	0.336	0.000
C4	-1.215	1.290	0.000
C5	-0.774	2.773	0.000
O6	1.964	-1.718	0.000
H7	0.497	-3.166	0.000
H8	-1.036	-1.385	0.883
H9	-1.036	-1.385	-0.883
H10	0.627	0.532	-0.883
H11	0.627	0.532	0.883
H12	-1.837	1.088	0.888
H13	-1.837	1.088	-0.888
H14	-1.644	3.446	0.000
H15	-0.165	2.990	-0.891
H16	-0.165	2.990	0.891

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5205	2.5444	3.9218	5.1009	1.2393	1.1169	2.1384	2.1384	2.7672	2.7672	4.2086	4.2086	6.0399	5.2394	5.2394
C2	1.5205		1.5387	2.5642	3.9348	2.4463	2.2167	1.1064	1.1064	2.1635	2.1635	2.7931	2.7931	4.7537	4.2380	4.2380
C3	2.5444	1.5387		1.5451	2.5565	2.8417	3.5373	2.1944	2.1944	1.1009	1.1009	2.1747	2.1747	3.5179	2.8045	2.8045
C4	3.9218	2.5642	1.5451		1.5467	4.3767	4.7741	2.8227	2.8227	2.1793	2.1793	1.1031	1.1031	2.1982	2.1877	2.1877
C5	5.1009	3.9348	2.5565	1.5467		5.2592	6.0733	4.2582	4.2582	2.7861	2.7861	2.1813	2.1813	1.1003	1.1010	1.1010
O6	1.2393	2.4463	2.8417	4.3767	5.2592		2.0612	3.1453	3.1453	2.7622	2.7622	4.8071	4.8071	6.2995	5.2432	5.2432
H7	1.1169	2.2167	3.5373	4.7741	6.0733	2.0612		2.5112	2.5112	3.8045	3.8045	4.9330	4.9330	6.9504	6.2554	6.2554
H8	2.1384	1.1064	2.1944	2.8227	4.2582	3.1453	2.5112		1.7668	3.0924	2.5380	2.5989	3.1454	4.9485	4.8006	4.4605
H9	2.1384	1.1064	2.1944	2.8227	4.2582	3.1453	2.5112	1.7668		2.5380	3.0924	3.1454	2.5989	4.9485	4.4605	4.8006
H10	2.7672	2.1635	1.1009	2.1793	2.7861	2.7622	3.8045	3.0924	2.5380		1.7667	3.0854	2.5260	3.7986	2.5823	3.1334
H11	2.7672	2.1635	1.1009	2.1793	2.7861	2.7622	3.8045	2.5380	3.0924	1.7667		2.5260	3.0854	3.7986	3.1334	2.5823
H12	4.2086	2.7931	2.1747	1.1031	2.1813	4.8071	4.9330	2.5989	3.1454	3.0854	2.5260		1.7767	2.5276	3.0952	2.5323
H13	4.2086	2.7931	2.1747	1.1031	2.1813	4.8071	4.9330	3.1454	2.5989	2.5260	3.0854	1.7767		2.5276	2.5323	3.0952
H14	6.0399	4.7537	3.5179	2.1982	1.1003	6.2995	6.9504	4.9485	4.9485	3.7986	3.7986	2.5276	2.5276		1.7858	1.7858
H15	5.2394	4.2380	2.8045	2.1877	1.1010	5.2432	6.2554	4.8006	4.4605	2.5823	3.1334	3.0952	2.5323	1.7858		1.7829
H16	5.2394	4.2380	2.8045	2.1877	1.1010	5.2432	6.2554	4.4605	4.8006	3.1334	2.5823	2.5323	3.0952	1.7858	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.741	C1	C2	H8	107.938
C1	C2	H9	107.938	C2	C1	O6	124.776
C2	C1	H7	113.068	C2	C3	C4	112.694
C2	C3	H10	109.021	C2	C3	H11	109.021
C3	C2	H8	111.154	C3	C2	H9	111.154
C3	C4	C5	112.055	C3	C4	H12	109.263
C3	C4	H13	109.263	C4	C3	H10	109.795
C4	C3	H11	109.795	C4	C5	H14	111.304
C4	C5	H15	110.579	C4	C5	H16	110.579
C5	C4	H12	109.662	C5	C4	H13	109.662
O6	C1	H7	122.156	H8	C2	H9	105.586
H10	C3	H11	106.309	H12	C4	H13	106.792
H14	C5	H15	108.176	H14	C5	H16	108.176
H15	C5	H16	107.913

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B97D3/3-21G

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	0.253
2	C	-0.507
3	C	-0.364
4	C	-0.399
5	C	-0.572
6	O	-0.408
7	H	0.158
8	H	0.224
9	H	0.224
10	H	0.210
11	H	0.210
12	H	0.192
13	H	0.192
14	H	0.194
15	H	0.196
16	H	0.196

	x	y	z	Total
	-2.387	-0.087	0.000	2.388
CHELPG
AIM
ESP

	x	y	z
x	8.141	-0.431	0.000
y	-0.431	9.168	0.000
z	0.000	0.000	6.266

<r²>	252.433
(<r²>)^1/2	15.888

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)