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	hartrees
Energy at 0K	-271.744397
Energy at 298.15K	-271.755139
Nuclear repulsion energy	231.018132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	2993	37.30
2	A'	3044	2932	33.88
3	A'	3031	2919	24.22
4	A'	3016	2905	29.01
5	A'	3005	2894	19.65
6	A'	2865	2759	168.17
7	A'	1830	1763	161.12
8	A'	1503	1448	10.24
9	A'	1490	1435	0.80
10	A'	1482	1427	0.90
11	A'	1442	1388	15.34
12	A'	1413	1361	13.13
13	A'	1407	1355	3.03
14	A'	1402	1351	7.19
15	A'	1363	1313	15.45
16	A'	1275	1228	6.58
17	A'	1137	1095	11.59
18	A'	1081	1041	0.42
19	A'	1045	1007	1.53
20	A'	922	888	0.82
21	A'	896	863	14.79
22	A'	695	669	13.79
23	A'	393	379	1.92
24	A'	288	278	4.26
25	A'	134	130	5.17
26	A"	3103	2988	63.87
27	A"	3085	2971	19.95
28	A"	3045	2932	6.64
29	A"	3030	2918	9.05
30	A"	1492	1437	8.68
31	A"	1327	1278	0.21
32	A"	1306	1258	0.05
33	A"	1231	1185	0.01
34	A"	1154	1111	0.20
35	A"	978	942	0.89
36	A"	854	823	0.17
37	A"	743	715	2.36
38	A"	664	639	4.08
39	A"	234	225	0.00
40	A"	186	179	1.18
41	A"	110	106	1.17
42	A"	62	60	1.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.831	-2.058	0.000
C2	-0.351	-1.128	0.000
C3	0.000	0.352	0.000
C4	-1.228	1.260	0.000
C5	-0.872	2.743	0.000
O6	1.983	-1.709	0.000
H7	0.570	-3.142	0.000
H8	-0.970	-1.396	0.870
H9	-0.970	-1.396	-0.870
H10	0.626	0.571	-0.872
H11	0.626	0.571	0.872
H12	-1.849	1.032	0.876
H13	-1.849	1.032	-0.876
H14	-1.768	3.370	0.000
H15	-0.281	3.007	-0.883
H16	-0.281	3.007	0.883

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5045	2.5496	3.9049	5.0940	1.2035	1.1147	2.1068	2.1068	2.7778	2.7778	4.1833	4.1833	6.0183	5.2605	5.2605
C2	1.5045		1.5214	2.5436	3.9057	2.4060	2.2146	1.1005	1.1005	2.1456	2.1456	2.7707	2.7707	4.7159	4.2291	4.2291
C3	2.5496	1.5214		1.5271	2.5446	2.8608	3.5402	2.1808	2.1808	1.0957	1.0957	2.1560	2.1560	3.4975	2.8120	2.8120
C4	3.9049	2.5436	1.5271		1.5254	4.3738	4.7547	2.8068	2.8068	2.1616	2.1616	1.0976	1.0976	2.1784	2.1751	2.1751
C5	5.0940	3.9057	2.5446	1.5254		5.2891	6.0587	4.2309	4.2309	2.7784	2.7784	2.1561	2.1561	1.0936	1.0947	1.0947
O6	1.2035	2.4060	2.8608	4.3738	5.2891		2.0119	3.0946	3.0946	2.7938	2.7938	4.7926	4.7926	6.3144	5.3060	5.3060
H7	1.1147	2.2146	3.5402	4.7547	6.0587	2.0119		2.4849	2.4849	3.8145	3.8145	4.9032	4.9032	6.9189	6.2701	6.2701
H8	2.1068	1.1005	2.1808	2.8068	4.2309	3.0946	2.4849		1.7391	3.0747	2.5337	2.5828	3.1175	4.9106	4.7895	4.4576
H9	2.1068	1.1005	2.1808	2.8068	4.2309	3.0946	2.4849	1.7391		2.5337	3.0747	3.1175	2.5828	4.9106	4.4576	4.7895
H10	2.7778	2.1456	1.0957	2.1616	2.7784	2.7938	3.8145	3.0747	2.5337		1.7446	3.0649	2.5172	3.7847	2.5993	3.1363
H11	2.7778	2.1456	1.0957	2.1616	2.7784	2.7938	3.8145	2.5337	3.0747	1.7446		2.5172	3.0649	3.7847	3.1363	2.5993
H12	4.1833	2.7707	2.1560	1.0976	2.1561	4.7926	4.9032	2.5828	3.1175	3.0649	2.5172		1.7526	2.4982	3.0747	2.5219
H13	4.1833	2.7707	2.1560	1.0976	2.1561	4.7926	4.9032	3.1175	2.5828	2.5172	3.0649	1.7526		2.4982	2.5219	3.0747
H14	6.0183	4.7159	3.4975	2.1784	1.0936	6.3144	6.9189	4.9106	4.9106	3.7847	3.7847	2.4982	2.4982		1.7667	1.7667
H15	5.2605	4.2291	2.8120	2.1751	1.0947	5.3060	6.2701	4.7895	4.4576	2.5993	3.1363	3.0747	2.5219	1.7667		1.7653
H16	5.2605	4.2291	2.8120	2.1751	1.0947	5.3060	6.2701	4.4576	4.7895	3.1363	2.5993	2.5219	3.0747	1.7667	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.823	C1	C2	H8	106.927
C1	C2	H9	106.927	C2	C1	O6	124.990
C2	C1	H7	114.637	C2	C3	C4	113.102
C2	C3	H10	109.050	C2	C3	H11	109.050
C3	C2	H8	111.548	C3	C2	H9	111.548
C3	C4	C5	112.944	C3	C4	H12	109.363
C3	C4	H13	109.363	C4	C3	H10	109.917
C4	C3	H11	109.917	C4	C5	H14	111.493
C4	C5	H15	111.166	C4	C5	H16	111.166
C5	C4	H12	109.489	C5	C4	H13	109.489
O6	C1	H7	120.373	H8	C2	H9	104.399
H10	C3	H11	105.520	H12	C4	H13	105.952
H14	C5	H15	107.676	H14	C5	H16	107.676
H15	C5	H16	107.472

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B3PW91/6-311G**

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	0.179
2	C	-0.307
3	C	-0.239
4	C	-0.266
5	C	-0.327
6	O	-0.287
7	H	0.082
8	H	0.145
9	H	0.145
10	H	0.136
11	H	0.136
12	H	0.120
13	H	0.120
14	H	0.122
15	H	0.120
16	H	0.120

	x	y	z	Total
	-2.602	-0.092	0.000	2.604
CHELPG
AIM
ESP

	x	y	z
x	9.143	-0.442	0.000
y	-0.442	10.296	0.000
z	0.000	0.000	7.146

<r²>	251.778
(<r²>)^1/2	15.868

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)