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	hartrees
Energy at 0K	-269.927652
Energy at 298.15K	-269.938342
Nuclear repulsion energy	228.993044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3025	30.40
2	A'	2990	2963	25.85
3	A'	2976	2949	19.29
4	A'	2963	2936	16.80
5	A'	2948	2921	15.22
6	A'	2786	2760	181.11
7	A'	1680	1665	71.81
8	A'	1524	1510	7.60
9	A'	1504	1491	4.57
10	A'	1492	1479	1.09
11	A'	1449	1436	22.42
12	A'	1412	1399	5.70
13	A'	1393	1380	5.05
14	A'	1352	1339	2.27
15	A'	1329	1317	10.50
16	A'	1259	1248	18.72
17	A'	1116	1106	17.90
18	A'	1050	1040	0.80
19	A'	1011	1002	1.15
20	A'	911	903	0.16
21	A'	869	861	19.41
22	A'	680	674	7.28
23	A'	392	389	2.17
24	A'	289	287	4.51
25	A'	138	137	4.93
26	A"	3052	3024	57.50
27	A"	3034	3006	6.86
28	A"	2995	2968	3.15
29	A"	2976	2949	4.26
30	A"	1519	1505	9.64
31	A"	1323	1311	0.19
32	A"	1306	1294	0.00
33	A"	1229	1218	0.00
34	A"	1142	1132	0.53
35	A"	980	971	0.96
36	A"	854	847	0.91
37	A"	742	735	2.91
38	A"	670	664	8.68
39	A"	242	240	0.00
40	A"	199	197	0.28
41	A"	109	108	1.11
42	A"	42	42	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.756	-2.093	0.000
C2	-0.433	-1.147	0.000
C3	0.000	0.330	0.000
C4	-1.199	1.304	0.000
C5	-0.734	2.778	0.000
O6	1.942	-1.724	0.000
H7	0.469	-3.177	0.000
H8	-1.060	-1.382	0.887
H9	-1.060	-1.382	-0.887
H10	0.635	0.517	-0.886
H11	0.635	0.517	0.886
H12	-1.827	1.111	0.892
H13	-1.827	1.111	-0.892
H14	-1.595	3.470	0.000
H15	-0.120	2.988	-0.894
H16	-0.120	2.988	0.894

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5200	2.5378	3.9196	5.0940	1.2418	1.1219	2.1423	2.1423	2.7585	2.7585	4.2111	4.2111	6.0392	5.2327	5.2327
C2	1.5200		1.5385	2.5676	3.9363	2.4445	2.2221	1.1113	1.1113	2.1664	2.1664	2.7990	2.7990	4.7602	4.2417	4.2417
C3	2.5378	1.5385		1.5452	2.5563	2.8265	3.5382	2.2002	2.2002	1.1064	1.1064	2.1783	2.1783	3.5220	2.8072	2.8072
C4	3.9196	2.5676	1.5452		1.5457	4.3631	4.7818	2.8324	2.8324	2.1842	2.1842	1.1080	1.1080	2.2015	2.1910	2.1910
C5	5.0940	3.9363	2.5563	1.5457		5.2377	6.0759	4.2664	4.2664	2.7886	2.7886	2.1843	2.1843	1.1043	1.1053	1.1053
O6	1.2418	2.4445	2.8265	4.3631	5.2377		2.0694	3.1486	3.1486	2.7412	2.7412	4.8000	4.8000	6.2840	5.2205	5.2205
H7	1.1219	2.2221	3.5382	4.7818	6.0759	2.0694		2.5191	2.5191	3.8024	3.8024	4.9452	4.9452	6.9601	6.2575	6.2575
H8	2.1423	1.1113	2.2002	2.8324	4.2664	3.1486	2.5191		1.7744	3.1022	2.5452	2.6084	3.1574	4.9613	4.8120	4.4700
H9	2.1423	1.1113	2.2002	2.8324	4.2664	3.1486	2.5191	1.7744		2.5452	3.1022	3.1574	2.6084	4.9613	4.4700	4.8120
H10	2.7585	2.1664	1.1064	2.1842	2.7886	2.7412	3.8024	3.1022	2.5452		1.7727	3.0952	2.5333	3.8055	2.5840	3.1382
H11	2.7585	2.1664	1.1064	2.1842	2.7886	2.7412	3.8024	2.5452	3.1022	1.7727		2.5333	3.0952	3.8055	3.1382	2.5840
H12	4.2111	2.7990	2.1783	1.1080	2.1843	4.8000	4.9452	2.6084	3.1574	3.0952	2.5333		1.7840	2.5326	3.1034	2.5377
H13	4.2111	2.7990	2.1783	1.1080	2.1843	4.8000	4.9452	3.1574	2.6084	2.5333	3.0952	1.7840		2.5326	2.5377	3.1034
H14	6.0392	4.7602	3.5220	2.2015	1.1043	6.2840	6.9601	4.9613	4.9613	3.8055	3.8055	2.5326	2.5326		1.7916	1.7916
H15	5.2327	4.2417	2.8072	2.1910	1.1053	5.2205	6.2575	4.8120	4.4700	2.5840	3.1382	3.1034	2.5377	1.7916		1.7888
H16	5.2327	4.2417	2.8072	2.1910	1.1053	5.2205	6.2575	4.4700	4.8120	3.1382	2.5840	2.5377	3.1034	1.7916	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.147	C1	C2	H8	108.004
C1	C2	H9	108.004	C2	C1	O6	124.221
C2	C1	H7	113.657	C2	C3	C4	112.737
C2	C3	H10	108.892	C2	C3	H11	108.892
C3	C2	H8	111.236	C3	C2	H9	111.236
C3	C4	C5	111.593	C3	C4	H12	109.265
C3	C4	H13	109.265	C4	C3	H10	109.819
C4	C3	H11	109.819	C4	C5	H14	111.262
C4	C5	H15	110.372	C4	C5	H16	110.372
C5	C4	H12	109.692	C5	C4	H13	109.692
O6	C1	H7	122.122	H8	C2	H9	105.940
H10	C3	H11	106.481	H12	C4	H13	107.229
H14	C5	H15	108.352	H14	C5	H16	108.352
H15	C5	H16	108.034

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: PBEPBE/3-21G

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	0.228
2	C	-0.521
3	C	-0.378
4	C	-0.414
5	C	-0.593
6	O	-0.384
7	H	0.161
8	H	0.231
9	H	0.231
10	H	0.216
11	H	0.216
12	H	0.199
13	H	0.199
14	H	0.201
15	H	0.203
16	H	0.203

	x	y	z	Total
	-2.306	-0.071	0.000	2.308
CHELPG
AIM
ESP

	x	y	z
x	8.175	-0.418	0.000
y	-0.418	9.240	0.000
z	0.000	0.000	6.299

<r²>	251.904
(<r²>)^1/2	15.871

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)