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	hartrees
Energy at 0K	-271.423017
Energy at 298.15K	-271.433609
Nuclear repulsion energy	229.487470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3063	3021	31.69
2	A'	2987	2946	35.71
3	A'	2979	2938	19.48
4	A'	2959	2918	23.42
5	A'	2942	2902	19.28
6	A'	2781	2743	180.56
7	A'	1773	1749	129.79
8	A'	1473	1453	5.37
9	A'	1457	1437	0.74
10	A'	1447	1428	1.23
11	A'	1408	1389	15.21
12	A'	1380	1361	9.53
13	A'	1375	1356	0.63
14	A'	1361	1342	5.81
15	A'	1322	1304	18.95
16	A'	1235	1218	3.32
17	A'	1108	1093	11.05
18	A'	1057	1042	0.50
19	A'	1022	1008	1.24
20	A'	902	890	0.93
21	A'	872	860	17.10
22	A'	676	667	9.79
23	A'	385	380	1.84
24	A'	282	278	3.96
25	A'	132	130	4.71
26	A"	3056	3014	47.08
27	A"	3030	2989	25.20
28	A"	2992	2951	7.83
29	A"	2971	2930	7.67
30	A"	1462	1442	6.69
31	A"	1290	1273	0.22
32	A"	1269	1251	0.03
33	A"	1196	1180	0.00
34	A"	1117	1102	0.08
35	A"	947	934	1.26
36	A"	828	816	0.12
37	A"	725	716	3.11
38	A"	645	637	3.88
39	A"	233	230	0.00
40	A"	185	182	0.37
41	A"	109	108	0.89
42	A"	61	60	1.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.810	-2.078	0.000
C2	-0.371	-1.133	0.000
C3	0.000	0.351	0.000
C4	-1.221	1.280	0.000
C5	-0.841	2.764	0.000
O6	1.981	-1.729	0.000
H7	0.535	-3.170	0.000
H8	-1.001	-1.398	0.875
H9	-1.001	-1.398	-0.875
H10	0.636	0.562	-0.879
H11	0.636	0.562	0.879
H12	-1.851	1.058	0.883
H13	-1.851	1.058	-0.883
H14	-1.733	3.412	0.000
H15	-0.240	3.022	-0.889
H16	-0.240	3.022	0.889

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5127	2.5597	3.9240	5.1158	1.2213	1.1262	2.1228	2.1228	2.7873	2.7873	4.2059	4.2059	6.0498	5.2816	5.2816
C2	1.5127		1.5290	2.5578	3.9253	2.4264	2.2291	1.1101	1.1101	2.1580	2.1580	2.7869	2.7869	4.7442	4.2504	4.2504
C3	2.5597	1.5290		1.5344	2.5562	2.8721	3.5605	2.1964	2.1964	1.1049	1.1049	2.1690	2.1690	3.5177	2.8253	2.8253
C4	3.9240	2.5578	1.5344		1.5325	4.3939	4.7832	2.8257	2.8257	2.1760	2.1760	1.1068	1.1068	2.1926	2.1877	2.1877
C5	5.1158	3.9253	2.5562	1.5325		5.3062	6.0913	4.2564	4.2564	2.7936	2.7936	2.1706	2.1706	1.1021	1.1033	1.1033
O6	1.2213	2.4264	2.8721	4.3939	5.3062		2.0410	3.1248	3.1248	2.7983	2.7983	4.8194	4.8194	6.3421	5.3192	5.3192
H7	1.1262	2.2291	3.5605	4.7832	6.0913	2.0410		2.5022	2.5022	3.8347	3.8347	4.9335	4.9335	6.9610	6.3025	6.3025
H8	2.1228	1.1101	2.1964	2.8257	4.2564	3.1248	2.5022		1.7498	3.0974	2.5531	2.5988	3.1374	4.9433	4.8190	4.4846
H9	2.1228	1.1101	2.1964	2.8257	4.2564	3.1248	2.5022	1.7498		2.5531	3.0974	3.1374	2.5988	4.9433	4.4846	4.8190
H10	2.7873	2.1580	1.1049	2.1760	2.7936	2.7983	3.8347	3.0974	2.5531		1.7576	3.0872	2.5353	3.8085	2.6111	3.1533
H11	2.7873	2.1580	1.1049	2.1760	2.7936	2.7983	3.8347	2.5531	3.0974	1.7576		2.5353	3.0872	3.8085	3.1533	2.6111
H12	4.2059	2.7869	2.1690	1.1068	2.1706	4.8194	4.9335	2.5988	3.1374	3.0872	2.5353		1.7656	2.5169	3.0967	2.5397
H13	4.2059	2.7869	2.1690	1.1068	2.1706	4.8194	4.9335	3.1374	2.5988	2.5353	3.0872	1.7656		2.5169	2.5397	3.0967
H14	6.0498	4.7442	3.5177	2.1926	1.1021	6.3421	6.9610	4.9433	4.9433	3.8085	3.8085	2.5169	2.5169		1.7806	1.7806
H15	5.2816	4.2504	2.8253	2.1877	1.1033	5.3192	6.3025	4.8190	4.4846	2.6111	3.1533	3.0967	2.5397	1.7806		1.7780
H16	5.2816	4.2504	2.8253	2.1877	1.1033	5.3192	6.3025	4.4846	4.8190	3.1533	2.6111	2.5397	3.0967	1.7806	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.608	C1	C2	H8	107.074
C1	C2	H9	107.074	C2	C1	O6	124.775
C2	C1	H7	114.491	C2	C3	C4	113.226
C2	C3	H10	108.969	C2	C3	H11	108.969
C3	C2	H8	111.688	C3	C2	H9	111.688
C3	C4	C5	112.912	C3	C4	H12	109.342
C3	C4	H13	109.342	C4	C3	H10	109.998
C4	C3	H11	109.998	C4	C5	H14	111.614
C4	C5	H15	111.152	C4	C5	H16	111.152
C5	C4	H12	109.596	C5	C4	H13	109.596
O6	C1	H7	120.733	H8	C2	H9	104.025
H10	C3	H11	105.375	H12	C4	H13	105.805
H14	C5	H15	107.679	H14	C5	H16	107.679
H15	C5	H16	107.366

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: PBEPBE/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	0.255
2	C	-0.299
3	C	-0.196
4	C	-0.217
5	C	-0.367
6	O	-0.360
7	H	0.070
8	H	0.139
9	H	0.139
10	H	0.127
11	H	0.127
12	H	0.110
13	H	0.110
14	H	0.118
15	H	0.123
16	H	0.123

	x	y	z	Total
	-2.454	0.030	0.000	2.454
CHELPG
AIM
ESP

	x	y	z
x	8.900	-0.563	0.000
y	-0.563	10.089	0.000
z	0.000	0.000	6.863

<r²>	253.793
(<r²>)^1/2	15.931

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)