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	hartrees
Energy at 0K	-50.157349
Energy at 298.15K	-50.167953
Nuclear repulsion energy	127.777178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	3012	80.89
2	A'	3052	2955	39.98
3	A'	3027	2931	24.94
4	A'	3017	2922	85.70
5	A'	3008	2913	32.80
6	A'	2937	2844	151.76
7	A'	1670	1618	118.15
8	A'	1520	1472	15.74
9	A'	1507	1459	1.38
10	A'	1501	1453	1.52
11	A'	1467	1421	25.61
12	A'	1425	1380	7.05
13	A'	1405	1361	5.01
14	A'	1393	1349	4.01
15	A'	1364	1321	12.55
16	A'	1288	1247	8.87
17	A'	1135	1099	14.68
18	A'	1080	1046	0.45
19	A'	1043	1010	0.55
20	A'	919	890	0.28
21	A'	896	868	10.52
22	A'	671	650	12.43
23	A'	388	376	2.17
24	A'	283	274	5.12
25	A'	132	128	6.90
26	A"	3118	3019	189.94
27	A"	3102	3004	1.85
28	A"	3055	2958	7.16
29	A"	3042	2946	21.60
30	A"	1508	1460	10.43
31	A"	1323	1281	0.18
32	A"	1302	1261	0.00
33	A"	1227	1188	0.20
34	A"	1136	1100	1.49
35	A"	965	935	0.66
36	A"	846	819	1.16
37	A"	743	719	2.98
38	A"	675	654	11.04
39	A"	218	211	0.01
40	A"	161	156	2.48
41	A"	103	100	1.74
42	A"	64	62	3.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.826	-2.099	0.000
C2	-0.375	-1.148	0.000
C3	0.000	0.358	0.000
C4	-1.252	1.282	0.000
C5	-0.867	2.789	0.000
O6	2.027	-1.736	0.000
H7	0.579	-3.189	0.000
H8	-0.998	-1.404	0.882
H9	-0.998	-1.404	-0.882
H10	0.628	0.576	-0.882
H11	0.628	0.576	0.882
H12	-1.876	1.060	0.888
H13	-1.876	1.060	-0.888
H14	-1.763	3.435	0.000
H15	-0.266	3.042	-0.892
H16	-0.266	3.042	0.892

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5318	2.5913	3.9684	5.1728	1.2549	1.1176	2.1418	2.1418	2.8237	2.8237	4.2506	4.2506	6.1094	5.3308	5.3308
C2	1.5318		1.5515	2.5835	3.9679	2.4734	2.2528	1.1098	1.1098	2.1815	2.1815	2.8137	2.8137	4.7886	4.2856	4.2856
C3	2.5913	1.5515		1.5566	2.5817	2.9144	3.5931	2.2087	2.2087	1.1049	1.1049	2.1914	2.1914	3.5468	2.8416	2.8416
C4	3.9684	2.5835	1.5566		1.5557	4.4571	4.8313	2.8389	2.8389	2.1938	2.1938	1.1078	1.1078	2.2127	2.2064	2.2064
C5	5.1728	3.9679	2.5817	1.5557		5.3719	6.1504	4.2874	4.2874	2.8127	2.8127	2.1904	2.1904	1.1046	1.1054	1.1054
O6	1.2549	2.4734	2.9144	4.4571	5.3719		2.0510	3.1689	3.1689	2.8432	2.8432	4.8832	4.8832	6.4117	5.3748	5.3748
H7	1.1176	2.2528	3.5931	4.8313	6.1504	2.0510		2.5396	2.5396	3.8673	3.8673	4.9868	4.9868	7.0256	6.3509	6.3509
H8	2.1418	1.1098	2.2087	2.8389	4.2874	3.1689	2.5396		1.7639	3.1114	2.5630	2.6160	3.1584	4.9782	4.8433	4.5066
H9	2.1418	1.1098	2.2087	2.8389	4.2874	3.1689	2.5396	1.7639		2.5630	3.1114	3.1584	2.6160	4.9782	4.5066	4.8433
H10	2.8237	2.1815	1.1049	2.1938	2.8127	2.8432	3.8673	3.1114	2.5630		1.7643	3.1049	2.5509	3.8300	2.6229	3.1668
H11	2.8237	2.1815	1.1049	2.1938	2.8127	2.8432	3.8673	2.5630	3.1114	1.7643		2.5509	3.1049	3.8300	3.1668	2.6229
H12	4.2506	2.8137	2.1914	1.1078	2.1904	4.8832	4.9868	2.6160	3.1584	3.1049	2.5509		1.7758	2.5382	3.1134	2.5543
H13	4.2506	2.8137	2.1914	1.1078	2.1904	4.8832	4.9868	3.1584	2.6160	2.5509	3.1049	1.7758		2.5382	2.5543	3.1134
H14	6.1094	4.7886	3.5468	2.2127	1.1046	6.4117	7.0256	4.9782	4.9782	3.8300	3.8300	2.5382	2.5382		1.7870	1.7870
H15	5.3308	4.2856	2.8416	2.2064	1.1054	5.3748	6.3509	4.8433	4.5066	2.6229	3.1668	3.1134	2.5543	1.7870		1.7847
H16	5.3308	4.2856	2.8416	2.2064	1.1054	5.3748	6.3509	4.5066	4.8433	3.1668	2.6229	2.5543	3.1134	1.7870	1.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.370	C1	C2	H8	107.269
C1	C2	H9	107.269	C2	C1	O6	124.849
C2	C1	H7	115.607	C2	C3	C4	112.446
C2	C3	H10	109.253	C2	C3	H11	109.253
C3	C2	H8	111.091	C3	C2	H9	111.091
C3	C4	C5	112.099	C3	C4	H12	109.517
C3	C4	H13	109.517	C4	C3	H10	109.865
C4	C3	H11	109.865	C4	C5	H14	111.435
C4	C5	H15	110.883	C4	C5	H16	110.883
C5	C4	H12	109.501	C5	C4	H13	109.501
O6	C1	H7	119.544	H8	C2	H9	105.246
H10	C3	H11	105.947	H12	C4	H13	106.550
H14	C5	H15	107.916	H14	C5	H16	107.916
H15	C5	H16	107.652

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B3LYP/CEP-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	-0.226
2	C	-0.104
3	C	-0.305
4	C	-0.159
5	C	-0.409
6	O	-0.119
7	H	0.170
8	H	0.134
9	H	0.134
10	H	0.129
11	H	0.129
12	H	0.103
13	H	0.103
14	H	0.162
15	H	0.129
16	H	0.129

	x	y	z	Total
	-3.279	-0.245	0.000	3.289
CHELPG
AIM
ESP

	x	y	z
x	8.569	-0.552	0.000
y	-0.552	9.367	0.000
z	0.000	0.000	6.344

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)