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	hartrees
Energy at 0K	-271.423632
Energy at 298.15K	-271.434260
Nuclear repulsion energy	229.285534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3052	3034	29.61
2	A'	2972	2955	34.88
3	A'	2965	2948	20.06
4	A'	2946	2929	28.68
5	A'	2931	2914	20.33
6	A'	2752	2736	192.75
7	A'	1766	1755	141.98
8	A'	1433	1425	5.73
9	A'	1418	1409	0.33
10	A'	1409	1401	1.19
11	A'	1377	1369	8.95
12	A'	1353	1346	8.84
13	A'	1349	1341	1.03
14	A'	1340	1332	11.08
15	A'	1306	1298	22.70
16	A'	1220	1213	2.11
17	A'	1104	1098	9.05
18	A'	1062	1056	0.51
19	A'	1025	1019	1.43
20	A'	902	897	2.72
21	A'	874	869	14.94
22	A'	675	671	10.74
23	A'	386	383	1.77
24	A'	281	280	3.87
25	A'	132	131	4.44
26	A"	3043	3025	42.91
27	A"	3015	2997	28.04
28	A"	2978	2961	7.21
29	A"	2959	2941	7.66
30	A"	1419	1410	6.63
31	A"	1273	1265	0.23
32	A"	1252	1245	0.01
33	A"	1179	1173	0.00
34	A"	1103	1097	0.15
35	A"	938	933	1.10
36	A"	823	818	0.10
37	A"	725	721	3.09
38	A"	642	638	3.34
39	A"	240	239	0.00
40	A"	195	194	0.32
41	A"	112	111	0.84
42	A"	61	60	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.804	-2.080	0.000
C2	-0.371	-1.130	0.000
C3	0.000	0.352	0.000
C4	-1.216	1.285	0.000
C5	-0.833	2.767	0.000
O6	1.975	-1.738	0.000
H7	0.518	-3.178	0.000
H8	-1.007	-1.399	0.878
H9	-1.007	-1.399	-0.878
H10	0.642	0.563	-0.883
H11	0.642	0.563	0.883
H12	-1.851	1.062	0.887
H13	-1.851	1.062	-0.887
H14	-1.728	3.421	0.000
H15	-0.228	3.026	-0.894
H16	-0.228	3.026	0.894

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5117	2.5614	3.9248	5.1164	1.2195	1.1347	2.1248	2.1248	2.7915	2.7915	4.2084	4.2084	6.0567	5.2859	5.2859
C2	1.5117		1.5272	2.5580	3.9240	2.4235	2.2329	1.1166	1.1166	2.1614	2.1614	2.7893	2.7893	4.7493	4.2535	4.2535
C3	2.5614	1.5272		1.5327	2.5551	2.8750	3.5675	2.2017	2.2017	1.1118	1.1118	2.1720	2.1720	3.5229	2.8292	2.8292
C4	3.9248	2.5580	1.5327		1.5307	4.3950	4.7877	2.8311	2.8311	2.1799	2.1799	1.1136	1.1136	2.1973	2.1927	2.1927
C5	5.1164	3.9240	2.5551	1.5307		5.3084	6.0967	4.2606	4.2606	2.7953	2.7953	2.1747	2.1747	1.1087	1.1103	1.1103
O6	1.2195	2.4235	2.8750	4.3950	5.3084		2.0487	3.1263	3.1263	2.8016	2.8016	4.8230	4.8230	6.3507	5.3242	5.3242
H7	1.1347	2.2329	3.5675	4.7877	6.0967	2.0487		2.5023	2.5023	3.8459	3.8459	4.9372	4.9372	6.9713	6.3126	6.3126
H8	2.1248	1.1166	2.2017	2.8311	4.2606	3.1263	2.5023		1.7563	3.1091	2.5624	2.6013	3.1437	4.9522	4.8296	4.4928
H9	2.1248	1.1166	2.2017	2.8311	4.2606	3.1263	2.5023	1.7563		2.5624	3.1091	3.1437	2.6013	4.9522	4.4928	4.8296
H10	2.7915	2.1614	1.1118	2.1799	2.7953	2.8016	3.8459	3.1091	2.5624		1.7652	3.0978	2.5426	3.8169	2.6123	3.1590
H11	2.7915	2.1614	1.1118	2.1799	2.7953	2.8016	3.8459	2.5624	3.1091	1.7652		2.5426	3.0978	3.8169	3.1590	2.6123
H12	4.2084	2.7893	2.1720	1.1136	2.1747	4.8230	4.9372	2.6013	3.1437	3.0978	2.5426		1.7742	2.5238	3.1088	2.5482
H13	4.2084	2.7893	2.1720	1.1136	2.1747	4.8230	4.9372	3.1437	2.6013	2.5426	3.0978	1.7742		2.5238	2.5482	3.1088
H14	6.0567	4.7493	3.5229	2.1973	1.1087	6.3507	6.9713	4.9522	4.9522	3.8169	3.8169	2.5238	2.5238		1.7907	1.7907
H15	5.2859	4.2535	2.8292	2.1927	1.1103	5.3242	6.3126	4.8296	4.4928	2.6123	3.1590	3.1088	2.5482	1.7907		1.7875
H16	5.2859	4.2535	2.8292	2.1927	1.1103	5.3242	6.3126	4.4928	4.8296	3.1590	2.6123	2.5482	3.1088	1.7907	1.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.888	C1	C2	H8	106.920
C1	C2	H9	106.920	C2	C1	O6	124.737
C2	C1	H7	114.330	C2	C3	C4	113.433
C2	C3	H10	108.960	C2	C3	H11	108.960
C3	C2	H8	111.825	C3	C2	H9	111.825
C3	C4	C5	113.040	C3	C4	H12	109.308
C3	C4	H13	109.308	C4	C3	H10	110.023
C4	C3	H11	110.023	C4	C5	H14	111.720
C4	C5	H15	111.247	C4	C5	H16	111.247
C5	C4	H12	109.647	C5	C4	H13	109.647
O6	C1	H7	120.933	H8	C2	H9	103.701
H10	C3	H11	105.098	H12	C4	H13	105.621
H14	C5	H15	107.602	H14	C5	H16	107.602
H15	C5	H16	107.204

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: PBEPBE/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	0.126
2	C	-0.082
3	C	-0.034
4	C	-0.075
5	C	-0.046
6	O	-0.167
7	H	-0.013
8	H	0.048
9	H	0.048
10	H	0.031
11	H	0.031
12	H	0.020
13	H	0.020
14	H	0.027
15	H	0.034
16	H	0.034

	x	y	z	Total
	-2.345	0.059	0.000	2.345
CHELPG
AIM
ESP

	x	y	z
x	9.262	-0.523	0.000
y	-0.523	10.734	0.000
z	0.000	0.000	7.183

<r²>	254.325
(<r²>)^1/2	15.948

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)