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	hartrees
Energy at 0K	-271.485788
Energy at 298.15K	-271.496377
Nuclear repulsion energy	229.711578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3039	3011	36.10
2	A'	2971	2944	39.94
3	A'	2963	2937	21.51
4	A'	2944	2918	24.41
5	A'	2929	2902	21.44
6	A'	2757	2732	195.28
7	A'	1758	1742	145.88
8	A'	1460	1446	9.08
9	A'	1445	1432	0.89
10	A'	1436	1423	0.89
11	A'	1393	1381	16.23
12	A'	1365	1352	11.42
13	A'	1362	1349	1.27
14	A'	1349	1337	6.54
15	A'	1314	1302	18.50
16	A'	1232	1221	7.44
17	A'	1103	1093	11.19
18	A'	1053	1043	0.33
19	A'	1017	1008	1.44
20	A'	897	889	0.83
21	A'	867	859	17.54
22	A'	676	670	10.85
23	A'	384	381	1.98
24	A'	280	278	3.83
25	A'	131	130	4.81
26	A"	3032	3005	57.37
27	A"	3010	2982	25.36
28	A"	2972	2945	6.20
29	A"	2952	2925	8.55
30	A"	1448	1435	8.53
31	A"	1287	1275	0.26
32	A"	1264	1253	0.04
33	A"	1190	1179	0.01
34	A"	1113	1103	0.31
35	A"	945	936	0.79
36	A"	826	819	0.16
37	A"	722	715	2.56
38	A"	641	635	4.10
39	A"	227	225	0.00
40	A"	187	186	0.64
41	A"	108	107	1.00
42	A"	57	56	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.821	-2.073	0.000
C2	-0.361	-1.131	0.000
C3	0.000	0.354	0.000
C4	-1.227	1.274	0.000
C5	-0.858	2.761	0.000
O6	1.986	-1.729	0.000
H7	0.546	-3.165	0.000
H8	-0.988	-1.399	0.874
H9	-0.988	-1.399	-0.874
H10	0.633	0.570	-0.878
H11	0.633	0.570	0.878
H12	-1.853	1.048	0.882
H13	-1.853	1.048	-0.882
H14	-1.753	3.401	0.000
H15	-0.260	3.022	-0.888
H16	-0.260	3.022	0.888

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5114	2.5620	3.9238	5.1170	1.2147	1.1256	2.1187	2.1187	2.7915	2.7915	4.2038	4.2038	6.0488	5.2836	5.2836
C2	1.5114		1.5275	2.5558	3.9229	2.4214	2.2269	1.1087	1.1087	2.1562	2.1562	2.7845	2.7845	4.7403	4.2476	4.2476
C3	2.5620	1.5275		1.5335	2.5552	2.8775	3.5605	2.1935	2.1935	1.1035	1.1035	2.1667	2.1667	3.5153	2.8240	2.8240
C4	3.9238	2.5558	1.5335		1.5318	4.3973	4.7795	2.8225	2.8225	2.1734	2.1734	1.1053	1.1053	2.1908	2.1860	2.1860
C5	5.1170	3.9229	2.5552	1.5318		5.3141	6.0893	4.2525	4.2525	2.7912	2.7912	2.1683	2.1683	1.1008	1.1021	1.1021
O6	1.2147	2.4214	2.8775	4.3973	5.3141		2.0335	3.1166	3.1166	2.8081	2.8081	4.8194	4.8194	6.3475	5.3291	5.3291
H7	1.1256	2.2269	3.5605	4.7795	6.0893	2.0335		2.4966	2.4966	3.8374	3.8374	4.9277	4.9277	6.9561	6.3016	6.3016
H8	2.1187	1.1087	2.1935	2.8225	4.2525	3.1166	2.4966		1.7484	3.0939	2.5500	2.5959	3.1342	4.9382	4.8145	4.4803
H9	2.1187	1.1087	2.1935	2.8225	4.2525	3.1166	2.4966	1.7484		2.5500	3.0939	3.1342	2.5959	4.9382	4.4803	4.8145
H10	2.7915	2.1562	1.1035	2.1734	2.7912	2.8081	3.8374	3.0939	2.5500		1.7557	3.0832	2.5314	3.8048	2.6093	3.1508
H11	2.7915	2.1562	1.1035	2.1734	2.7912	2.8081	3.8374	2.5500	3.0939	1.7557		2.5314	3.0832	3.8048	3.1508	2.6093
H12	4.2038	2.7845	2.1667	1.1053	2.1683	4.8194	4.9277	2.5959	3.1342	3.0832	2.5314		1.7645	2.5142	3.0932	2.5363
H13	4.2038	2.7845	2.1667	1.1053	2.1683	4.8194	4.9277	3.1342	2.5959	2.5314	3.0832	1.7645		2.5142	2.5363	3.0932
H14	6.0488	4.7403	3.5153	2.1908	1.1008	6.3475	6.9561	4.9382	4.9382	3.8048	3.8048	2.5142	2.5142		1.7786	1.7786
H15	5.2836	4.2476	2.8240	2.1860	1.1021	5.3291	6.3016	4.8145	4.4803	2.6093	3.1508	3.0932	2.5363	1.7786		1.7766
H16	5.2836	4.2476	2.8240	2.1860	1.1021	5.3291	6.3016	4.4803	4.8145	3.1508	2.6093	2.5363	3.0932	1.7786	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.929	C1	C2	H8	106.920
C1	C2	H9	106.920	C2	C1	O6	124.945
C2	C1	H7	114.440	C2	C3	C4	113.225
C2	C3	H10	109.013	C2	C3	H11	109.013
C3	C2	H8	111.637	C3	C2	H9	111.637
C3	C4	C5	112.939	C3	C4	H12	109.317
C3	C4	H13	109.317	C4	C3	H10	109.942
C4	C3	H11	109.942	C4	C5	H14	111.594
C4	C5	H15	111.138	C4	C5	H16	111.138
C5	C4	H12	109.555	C5	C4	H13	109.555
O6	C1	H7	120.615	H8	C2	H9	104.083
H10	C3	H11	105.404	H12	C4	H13	105.916
H14	C5	H15	107.678	H14	C5	H16	107.678
H15	C5	H16	107.419

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: PBEPBE/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	0.142
2	C	-0.295
3	C	-0.236
4	C	-0.264
5	C	-0.331
6	O	-0.249
7	H	0.075
8	H	0.144
9	H	0.144
10	H	0.134
11	H	0.134
12	H	0.121
13	H	0.121
14	H	0.121
15	H	0.120
16	H	0.120

	x	y	z	Total
	-2.478	-0.008	0.000	2.478
CHELPG
AIM
ESP

	x	y	z
x	9.540	-0.517	0.000
y	-0.517	10.933	0.000
z	0.000	0.000	7.399

<r²>	254.329
(<r²>)^1/2	15.948

All results from a given calculation for C5H10O (Pentanal)

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

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)