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	hartrees
Energy at 0K	-270.123040
Energy at 298.15K	-270.134181
Nuclear repulsion energy	232.106312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	2924	58.86
2	A'	3171	2887	33.43
3	A'	3153	2870	18.45
4	A'	3142	2861	79.35
5	A'	3136	2855	7.31
6	A'	3069	2794	114.80
7	A'	1989	1810	230.37
8	A'	1629	1483	7.95
9	A'	1614	1470	0.20
10	A'	1607	1463	0.90
11	A'	1576	1435	10.68
12	A'	1548	1409	4.76
13	A'	1539	1401	2.01
14	A'	1535	1397	17.94
15	A'	1495	1361	10.58
16	A'	1396	1271	1.17
17	A'	1222	1112	9.64
18	A'	1132	1031	2.29
19	A'	1101	1002	4.05
20	A'	976	889	0.39
21	A'	954	869	7.99
22	A'	736	670	21.83
23	A'	420	382	2.23
24	A'	313	285	5.23
25	A'	149	135	6.07
26	A"	3216	2928	122.19
27	A"	3202	2915	0.03
28	A"	3157	2874	4.28
29	A"	3156	2873	18.19
30	A"	1614	1469	6.17
31	A"	1439	1310	0.12
32	A"	1423	1295	0.13
33	A"	1349	1228	0.05
34	A"	1274	1160	0.03
35	A"	1063	967	0.63
36	A"	930	847	0.01
37	A"	801	729	1.14
38	A"	727	662	1.78
39	A"	263	239	0.00
40	A"	181	165	3.18
41	A"	120	109	1.31
42	A"	81	74	3.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.879	-2.036	0.000
C2	-0.321	-1.129	0.000
C3	0.000	0.358	0.000
C4	-1.253	1.230	0.000
C5	-0.936	2.722	0.000
O6	2.006	-1.679	0.000
H7	0.643	-3.108	0.000
H8	-0.922	-1.403	0.865
H9	-0.922	-1.403	-0.865
H10	0.609	0.591	-0.866
H11	0.609	0.591	0.866
H12	-1.859	0.992	0.869
H13	-1.859	0.992	-0.869
H14	-1.843	3.315	0.000
H15	-0.359	2.998	-0.876
H16	-0.359	2.998	0.876

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5041	2.5509	3.9004	5.0925	1.1825	1.0971	2.0958	2.0958	2.7795	2.7795	4.1739	4.1739	6.0035	5.2582	5.2582
C2	1.5041		1.5219	2.5367	3.8998	2.3910	2.2008	1.0886	1.0886	2.1389	2.1389	2.7604	2.7604	4.6973	4.2197	4.2197
C3	2.5509	1.5219		1.5261	2.5420	2.8591	3.5253	2.1687	2.1687	1.0844	1.0844	2.1480	2.1480	3.4837	2.8045	2.8045
C4	3.9004	2.5367	1.5261		1.5248	4.3681	4.7340	2.7918	2.7918	2.1508	2.1508	1.0868	1.0868	2.1665	2.1661	2.1661
C5	5.0925	3.8998	2.5420	1.5248		5.2934	6.0396	4.2150	4.2150	2.7712	2.7712	2.1453	2.1453	1.0837	1.0846	1.0846
O6	1.1825	2.3910	2.8591	4.3681	5.2934		1.9748	3.0657	3.0657	2.8022	2.8022	4.7778	4.7778	6.3048	5.3138	5.3138
H7	1.0971	2.2008	3.5253	4.7340	6.0396	1.9748		2.4703	2.4703	3.7989	3.7989	4.8807	4.8807	6.8867	6.2495	6.2495
H8	2.0958	1.0886	2.1687	2.7918	4.2150	3.0657	2.4703		1.7301	3.0531	2.5147	2.5719	3.1021	4.8844	4.7671	4.4379
H9	2.0958	1.0886	2.1687	2.7918	4.2150	3.0657	2.4703	1.7301		2.5147	3.0531	3.1021	2.5719	4.8844	4.4379	4.7671
H10	2.7795	2.1389	1.0844	2.1508	2.7712	2.8022	3.7989	3.0531	2.5147		1.7326	3.0444	2.5011	3.7662	2.5950	3.1254
H11	2.7795	2.1389	1.0844	2.1508	2.7712	2.8022	3.7989	2.5147	3.0531	1.7326		2.5011	3.0444	3.7662	3.1254	2.5950
H12	4.1739	2.7604	2.1480	1.0868	2.1453	4.7778	4.8807	2.5719	3.1021	3.0444	2.5011		1.7388	2.4805	3.0536	2.5059
H13	4.1739	2.7604	2.1480	1.0868	2.1453	4.7778	4.8807	3.1021	2.5719	2.5011	3.0444	1.7388		2.4805	2.5059	3.0536
H14	6.0035	4.6973	3.4837	2.1665	1.0837	6.3048	6.8867	4.8844	4.8844	3.7662	3.7662	2.4805	2.4805		1.7521	1.7521
H15	5.2582	4.2197	2.8045	2.1661	1.0846	5.3138	6.2495	4.7671	4.4379	2.5950	3.1254	3.0536	2.5059	1.7521		1.7513
H16	5.2582	4.2197	2.8045	2.1661	1.0846	5.3138	6.2495	4.4379	4.7671	3.1254	2.5950	2.5059	3.0536	1.7521	1.7513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.918	C1	C2	H8	106.772
C1	C2	H9	106.772	C2	C1	O6	125.307
C2	C1	H7	114.674	C2	C3	C4	112.663
C2	C3	H10	109.153	C2	C3	H11	109.153
C3	C2	H8	111.272	C3	C2	H9	111.272
C3	C4	C5	112.858	C3	C4	H12	109.441
C3	C4	H13	109.441	C4	C3	H10	109.803
C4	C3	H11	109.803	C4	C5	H14	111.181
C4	C5	H15	111.100	C4	C5	H16	111.100
C5	C4	H12	109.317	C5	C4	H13	109.317
O6	C1	H7	120.019	H8	C2	H9	105.244
H10	C3	H11	106.047	H12	C4	H13	106.252
H14	C5	H15	107.811	H14	C5	H16	107.811
H15	C5	H16	107.675

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: HF/aug-cc-pVTZ

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	-0.197
2	C	-0.347
3	C	-0.147
4	C	-0.447
5	C	-0.980
6	O	-0.755
7	H	0.511
8	H	0.265
9	H	0.265
10	H	0.256
11	H	0.256
12	H	0.248
13	H	0.248
14	H	0.277
15	H	0.273
16	H	0.273

	x	y	z	Total
	-2.973	-0.229	0.000	2.982
CHELPG
AIM
ESP

	x	y	z
x	9.387	-0.484	0.000
y	-0.484	10.356	0.000
z	0.000	0.000	7.560

<r²>	251.305
(<r²>)^1/2	15.853

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)