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	hartrees
Energy at 0K	-271.468043
Energy at 298.15K	-271.478805
Nuclear repulsion energy	231.263450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	2993	34.15
2	A'	3076	2925	32.39
3	A'	3065	2915	21.38
4	A'	3048	2898	27.20
5	A'	3035	2887	19.06
6	A'	2922	2779	160.09
7	A'	1866	1774	144.67
8	A'	1536	1460	7.08
9	A'	1520	1445	0.93
10	A'	1511	1437	1.44
11	A'	1476	1404	14.97
12	A'	1440	1369	11.39
13	A'	1438	1367	1.67
14	A'	1431	1361	7.33
15	A'	1387	1319	15.18
16	A'	1291	1228	3.88
17	A'	1154	1098	11.65
18	A'	1098	1044	0.62
19	A'	1064	1012	1.10
20	A'	938	892	1.22
21	A'	912	867	12.98
22	A'	700	666	12.94
23	A'	398	379	1.79
24	A'	293	278	4.56
25	A'	137	130	5.10
26	A"	3142	2988	54.55
27	A"	3121	2968	22.25
28	A"	3081	2930	7.89
29	A"	3066	2916	8.29
30	A"	1525	1450	7.84
31	A"	1344	1278	0.22
32	A"	1324	1259	0.09
33	A"	1249	1188	0.00
34	A"	1170	1112	0.02
35	A"	987	938	1.40
36	A"	862	820	0.10
37	A"	750	714	2.58
38	A"	674	641	3.75
39	A"	240	228	0.00
40	A"	183	174	0.89
41	A"	112	106	1.02
42	A"	66	63	1.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.829	-2.054	0.000
C2	-0.363	-1.132	0.000
C3	0.000	0.346	0.000
C4	-1.226	1.255	0.000
C5	-0.859	2.735	0.000
O6	1.979	-1.690	0.000
H7	0.574	-3.139	0.000
H8	-0.981	-1.393	0.873
H9	-0.981	-1.393	-0.873
H10	0.625	0.562	-0.876
H11	0.625	0.562	0.876
H12	-1.847	1.031	0.879
H13	-1.847	1.031	-0.879
H14	-1.754	3.367	0.000
H15	-0.266	2.994	-0.885
H16	-0.266	2.994	0.885

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5074	2.5393	3.8951	5.0781	1.2057	1.1150	2.1159	2.1159	2.7663	2.7663	4.1771	4.1771	6.0052	5.2401	5.2401
C2	1.5074		1.5218	2.5377	3.8987	2.4079	2.2152	1.1012	1.1012	2.1475	2.1475	2.7658	2.7658	4.7092	4.2202	4.2202
C3	2.5393	1.5218		1.5261	2.5389	2.8400	3.5322	2.1793	2.1793	1.0970	1.0970	2.1566	2.1566	3.4934	2.8039	2.8039
C4	3.8951	2.5377	1.5261		1.5253	4.3531	4.7482	2.7987	2.7987	2.1614	2.1614	1.0988	1.0988	2.1776	2.1746	2.1746
C5	5.0781	3.8987	2.5389	1.5253		5.2579	6.0466	4.2213	4.2213	2.7731	2.7731	2.1569	2.1569	1.0953	1.0961	1.0961
O6	1.2057	2.4079	2.8400	4.3531	5.2579		2.0182	3.1006	3.1006	2.7707	2.7707	4.7765	4.7765	6.2864	5.2692	5.2692
H7	1.1150	2.2152	3.5322	4.7482	6.0466	2.0182		2.4958	2.4958	3.8039	3.8039	4.9009	4.9009	6.9103	6.2528	6.2528
H8	2.1159	1.1012	2.1793	2.7987	4.2213	3.1006	2.4958		1.7463	3.0756	2.5301	2.5737	3.1134	4.9011	4.7794	4.4445
H9	2.1159	1.1012	2.1793	2.7987	4.2213	3.1006	2.4958	1.7463		2.5301	3.0756	3.1134	2.5737	4.9011	4.4445	4.7794
H10	2.7663	2.1475	1.0970	2.1614	2.7731	2.7707	3.8039	3.0756	2.5301		1.7510	3.0667	2.5153	3.7805	2.5893	3.1309
H11	2.7663	2.1475	1.0970	2.1614	2.7731	2.7707	3.8039	2.5301	3.0756	1.7510		2.5153	3.0667	3.7805	3.1309	2.5893
H12	4.1771	2.7658	2.1566	1.0988	2.1569	4.7765	4.9009	2.5737	3.1134	3.0667	2.5153		1.7576	2.4981	3.0759	2.5202
H13	4.1771	2.7658	2.1566	1.0988	2.1569	4.7765	4.9009	3.1134	2.5737	2.5153	3.0667	1.7576		2.4981	2.5202	3.0759
H14	6.0052	4.7092	3.4934	2.1776	1.0953	6.2864	6.9103	4.9011	4.9011	3.7805	3.7805	2.4981	2.4981		1.7709	1.7709
H15	5.2401	4.2202	2.8039	2.1746	1.0961	5.2692	6.2528	4.7794	4.4445	2.5893	3.1309	3.0759	2.5202	1.7709		1.7692
H16	5.2401	4.2202	2.8039	2.1746	1.0961	5.2692	6.2528	4.4445	4.7794	3.1309	2.5893	2.5202	3.0759	1.7709	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.913	C1	C2	H8	107.389
C1	C2	H9	107.389	C2	C1	O6	124.755
C2	C1	H7	114.457	C2	C3	C4	112.732
C2	C3	H10	109.095	C2	C3	H11	109.095
C3	C2	H8	111.363	C3	C2	H9	111.363
C3	C4	C5	112.613	C3	C4	H12	109.413
C3	C4	H13	109.413	C4	C3	H10	109.893
C4	C3	H11	109.893	C4	C5	H14	111.333
C4	C5	H15	111.041	C4	C5	H16	111.041
C5	C4	H12	109.489	C5	C4	H13	109.489
O6	C1	H7	120.788	H8	C2	H9	104.920
H10	C3	H11	105.898	H12	C4	H13	106.221
H14	C5	H15	107.823	H14	C5	H16	107.823
H15	C5	H16	107.615

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: HSEh1PBE/6-31G*

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	0.242
2	C	-0.420
3	C	-0.302
4	C	-0.314
5	C	-0.514
6	O	-0.384
7	H	0.127
8	H	0.190
9	H	0.190
10	H	0.178
11	H	0.178
12	H	0.159
13	H	0.159
14	H	0.170
15	H	0.170
16	H	0.170

	x	y	z	Total
	-2.565	-0.107	0.000	2.567
CHELPG
AIM
ESP

	x	y	z
x	8.494	-0.437	0.000
y	-0.437	9.402	0.000
z	0.000	0.000	6.636

<r²>	250.032
(<r²>)^1/2	15.812

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)