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	hartrees
Energy at 0K	-271.694370
Energy at 298.15K	-271.705094
Nuclear repulsion energy	230.975026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3002	31.62
2	A'	3052	2934	30.94
3	A'	3040	2922	21.99
4	A'	3024	2907	25.02
5	A'	3011	2895	17.56
6	A'	2869	2758	156.17
7	A'	1844	1773	143.52
8	A'	1502	1444	5.78
9	A'	1487	1429	0.67
10	A'	1477	1420	1.28
11	A'	1441	1386	13.52
12	A'	1418	1363	11.58
13	A'	1405	1351	1.95
14	A'	1399	1345	5.45
15	A'	1361	1309	16.64
16	A'	1272	1223	2.64
17	A'	1137	1093	10.52
18	A'	1082	1040	0.59
19	A'	1046	1006	1.72
20	A'	922	887	1.30
21	A'	894	860	13.77
22	A'	692	665	12.87
23	A'	392	377	1.73
24	A'	286	275	4.15
25	A'	133	128	4.74
26	A"	3117	2997	50.12
27	A"	3097	2977	20.08
28	A"	3057	2939	6.54
29	A"	3041	2924	7.45
30	A"	1491	1434	6.30
31	A"	1324	1273	0.19
32	A"	1304	1254	0.07
33	A"	1231	1184	0.00
34	A"	1156	1111	0.03
35	A"	974	937	1.09
36	A"	851	818	0.09
37	A"	740	711	2.54
38	A"	661	636	3.32
39	A"	235	226	0.00
40	A"	187	180	0.97
41	A"	111	107	0.97
42	A"	65	63	1.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.829	-2.059	0.000
C2	-0.356	-1.130	0.000
C3	0.000	0.351	0.000
C4	-1.227	1.261	0.000
C5	-0.865	2.744	0.000
O6	1.980	-1.707	0.000
H7	0.565	-3.143	0.000
H8	-0.976	-1.398	0.870
H9	-0.976	-1.398	-0.870
H10	0.627	0.568	-0.873
H11	0.627	0.568	0.873
H12	-1.849	1.035	0.877
H13	-1.849	1.035	-0.877
H14	-1.760	3.374	0.000
H15	-0.272	3.006	-0.883
H16	-0.272	3.006	0.883

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5059	2.5482	3.9047	5.0924	1.2036	1.1158	2.1099	2.1099	2.7751	2.7751	4.1842	4.1842	6.0181	5.2579	5.2579
C2	1.5059		1.5225	2.5442	3.9064	2.4065	2.2139	1.1013	1.1013	2.1470	2.1470	2.7713	2.7713	4.7173	4.2297	4.2297
C3	2.5482	1.5225		1.5274	2.5443	2.8559	3.5390	2.1832	2.1832	1.0966	1.0966	2.1572	2.1572	3.4980	2.8115	2.8115
C4	3.9047	2.5442	1.5274		1.5261	4.3696	4.7543	2.8086	2.8086	2.1633	2.1633	1.0985	1.0985	2.1793	2.1763	2.1763
C5	5.0924	3.9064	2.5443	1.5261		5.2823	6.0576	4.2331	4.2331	2.7790	2.7790	2.1580	2.1580	1.0944	1.0956	1.0956
O6	1.2036	2.4065	2.8559	4.3696	5.2823		2.0160	3.0970	3.0970	2.7869	2.7869	4.7902	4.7902	6.3090	5.2978	5.2978
H7	1.1158	2.2139	3.5390	4.7543	6.0576	2.0160		2.4852	2.4852	3.8124	3.8124	4.9036	4.9036	6.9191	6.2681	6.2681
H8	2.1099	1.1013	2.1832	2.8086	4.2331	3.0970	2.4852		1.7394	3.0774	2.5365	2.5842	3.1189	4.9134	4.7918	4.4597
H9	2.1099	1.1013	2.1832	2.8086	4.2331	3.0970	2.4852	1.7394		2.5365	3.0774	3.1189	2.5842	4.9134	4.4597	4.7918
H10	2.7751	2.1470	1.0966	2.1633	2.7790	2.7869	3.8124	3.0774	2.5365		1.7457	3.0675	2.5197	3.7861	2.5990	3.1366
H11	2.7751	2.1470	1.0966	2.1633	2.7790	2.7869	3.8124	2.5365	3.0774	1.7457		2.5197	3.0675	3.7861	3.1366	2.5990
H12	4.1842	2.7713	2.1572	1.0985	2.1580	4.7902	4.9036	2.5842	3.1189	3.0675	2.5197		1.7533	2.5000	3.0772	2.5243
H13	4.1842	2.7713	2.1572	1.0985	2.1580	4.7902	4.9036	3.1189	2.5842	2.5197	3.0675	1.7533		2.5000	2.5243	3.0772
H14	6.0181	4.7173	3.4980	2.1793	1.0944	6.3090	6.9191	4.9134	4.9134	3.7861	3.7861	2.5000	2.5000		1.7685	1.7685
H15	5.2579	4.2297	2.8115	2.1763	1.0956	5.2978	6.2681	4.7918	4.4597	2.5990	3.1366	3.0772	2.5243	1.7685		1.7664
H16	5.2579	4.2297	2.8115	2.1763	1.0956	5.2978	6.2681	4.4597	4.7918	3.1366	2.5990	2.5243	3.0772	1.7685	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.582	C1	C2	H8	107.026
C1	C2	H9	107.026	C2	C1	O6	124.912
C2	C1	H7	114.405	C2	C3	C4	113.058
C2	C3	H10	109.031	C2	C3	H11	109.031
C3	C2	H8	111.618	C3	C2	H9	111.618
C3	C4	C5	112.863	C3	C4	H12	109.387
C3	C4	H13	109.387	C4	C3	H10	109.971
C4	C3	H11	109.971	C4	C5	H14	111.470
C4	C5	H15	111.162	C4	C5	H16	111.162
C5	C4	H12	109.540	C5	C4	H13	109.540
O6	C1	H7	120.683	H8	C2	H9	104.320
H10	C3	H11	105.493	H12	C4	H13	105.885
H14	C5	H15	107.708	H14	C5	H16	107.708
H15	C5	H16	107.443

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B3PW91/6-31G(2df,p)

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	0.154
2	C	-0.348
3	C	-0.210
4	C	-0.230
5	C	-0.444
6	O	-0.253
7	H	0.095
8	H	0.149
9	H	0.149
10	H	0.139
11	H	0.139
12	H	0.121
13	H	0.121
14	H	0.137
15	H	0.140
16	H	0.140

	x	y	z	Total
	-2.508	-0.048	0.000	2.508
CHELPG
AIM
ESP

	x	y	z
x	8.778	-0.571	0.000
y	-0.571	9.964	0.000
z	0.000	0.000	6.941

<r²>	251.190
(<r²>)^1/2	15.849

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)