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	hartrees
Energy at 0K	-271.646610
Energy at 298.15K	-271.657200
Nuclear repulsion energy	228.338472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3033	3009	41.18
2	A'	2971	2948	42.00
3	A'	2963	2940	19.23
4	A'	2941	2918	28.43
5	A'	2923	2901	20.23
6	A'	2762	2741	188.47
7	A'	1748	1735	128.04
8	A'	1488	1476	3.20
9	A'	1472	1461	0.23
10	A'	1462	1451	1.25
11	A'	1423	1412	14.81
12	A'	1390	1379	4.66
13	A'	1388	1378	4.18
14	A'	1365	1355	2.86
15	A'	1331	1320	18.60
16	A'	1249	1239	1.98
17	A'	1101	1093	10.08
18	A'	1032	1024	1.46
19	A'	1000	993	3.23
20	A'	891	884	0.28
21	A'	857	850	17.30
22	A'	669	664	9.76
23	A'	383	380	2.07
24	A'	283	280	3.80
25	A'	134	133	4.56
26	A"	3029	3006	66.11
27	A"	3007	2984	25.62
28	A"	2967	2944	10.48
29	A"	2944	2921	10.69
30	A"	1476	1464	4.72
31	A"	1300	1290	0.20
32	A"	1278	1268	0.03
33	A"	1206	1197	0.01
34	A"	1125	1116	0.03
35	A"	953	945	1.19
36	A"	834	828	0.02
37	A"	731	726	2.30
38	A"	654	649	2.54
39	A"	233	231	0.00
40	A"	178	177	0.42
41	A"	109	109	0.80
42	A"	65	65	1.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.828	-2.088	0.000
C2	-0.364	-1.141	0.000
C3	0.000	0.355	0.000
C4	-1.235	1.283	0.000
C5	-0.865	2.781	0.000
O6	2.001	-1.740	0.000
H7	0.552	-3.179	0.000
H8	-0.990	-1.408	0.876
H9	-0.990	-1.408	-0.876
H10	0.631	0.571	-0.879
H11	0.631	0.571	0.879
H12	-1.862	1.059	0.883
H13	-1.862	1.059	-0.883
H14	-1.764	3.418	0.000
H15	-0.268	3.045	-0.889
H16	-0.268	3.045	0.889

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5227	2.5798	3.9523	5.1549	1.2238	1.1253	2.1296	2.1296	2.8072	2.8072	4.2333	4.2333	6.0852	5.3231	5.3231
C2	1.5227		1.5397	2.5755	3.9535	2.4402	2.2349	1.1093	1.1093	2.1664	2.1664	2.8040	2.8040	4.7683	4.2797	4.2797
C3	2.5798	1.5397		1.5447	2.5753	2.8973	3.5772	2.2039	2.2039	1.1038	1.1038	2.1778	2.1778	3.5341	2.8451	2.8451
C4	3.9523	2.5755	1.5447		1.5428	4.4285	4.8068	2.8407	2.8407	2.1828	2.1828	1.1060	1.1060	2.1989	2.1971	2.1971
C5	5.1549	3.9535	2.5753	1.5428		5.3529	6.1262	4.2814	4.2814	2.8105	2.8105	2.1769	2.1769	1.1018	1.1028	1.1028
O6	1.2238	2.4402	2.8973	4.4285	5.3529		2.0421	3.1346	3.1346	2.8263	2.8263	4.8518	4.8518	6.3857	5.3695	5.3695
H7	1.1253	2.2349	3.5772	4.8068	6.1262	2.0421		2.5066	2.5066	3.8522	3.8522	4.9569	4.9569	6.9914	6.3401	6.3401
H8	2.1296	1.1093	2.2039	2.8407	4.2814	3.1346	2.5066		1.7518	3.1026	2.5583	2.6167	3.1529	4.9650	4.8437	4.5107
H9	2.1296	1.1093	2.2039	2.8407	4.2814	3.1346	2.5066	1.7518		2.5583	3.1026	3.1529	2.6167	4.9650	4.5107	4.8437
H10	2.8072	2.1664	1.1038	2.1828	2.8105	2.8263	3.8522	3.1026	2.5583		1.7588	3.0924	2.5411	3.8234	2.6325	3.1714
H11	2.8072	2.1664	1.1038	2.1828	2.8105	2.8263	3.8522	2.5583	3.1026	1.7588		2.5411	3.0924	3.8234	3.1714	2.6325
H12	4.2333	2.8040	2.1778	1.1060	2.1769	4.8518	4.9569	2.6167	3.1529	3.0924	2.5411		1.7659	2.5201	3.1021	2.5461
H13	4.2333	2.8040	2.1778	1.1060	2.1769	4.8518	4.9569	3.1529	2.6167	2.5411	3.0924	1.7659		2.5201	2.5461	3.1021
H14	6.0852	4.7683	3.5341	2.1989	1.1018	6.3857	6.9914	4.9650	4.9650	3.8234	3.8234	2.5201	2.5201		1.7800	1.7800
H15	5.3231	4.2797	2.8451	2.1971	1.1028	5.3695	6.3401	4.8437	4.5107	2.6325	3.1714	3.1021	2.5461	1.7800		1.7783
H16	5.3231	4.2797	2.8451	2.1971	1.1028	5.3695	6.3401	4.5107	4.8437	3.1714	2.6325	2.5461	3.1021	1.7800	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.787	C1	C2	H8	106.970
C1	C2	H9	106.970	C2	C1	O6	125.001
C2	C1	H7	114.295	C2	C3	C4	113.234
C2	C3	H10	108.956	C2	C3	H11	108.956
C3	C2	H8	111.573	C3	C2	H9	111.573
C3	C4	C5	113.046	C3	C4	H12	109.373
C3	C4	H13	109.373	C4	C3	H10	109.888
C4	C3	H11	109.888	C4	C5	H14	111.408
C4	C5	H15	111.208	C4	C5	H16	111.208
C5	C4	H12	109.432	C5	C4	H13	109.432
O6	C1	H7	120.704	H8	C2	H9	104.294
H10	C3	H11	105.630	H12	C4	H13	105.938
H14	C5	H15	107.681	H14	C5	H16	107.681
H15	C5	H16	107.463

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: BLYP/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	0.276
2	C	-0.223
3	C	-0.128
4	C	-0.146
5	C	-0.285
6	O	-0.365
7	H	0.044
8	H	0.105
9	H	0.105
10	H	0.094
11	H	0.094
12	H	0.077
13	H	0.077
14	H	0.088
15	H	0.094
16	H	0.094

	x	y	z	Total
	-2.438	0.027	0.000	2.438
CHELPG
AIM
ESP

	x	y	z
x	8.893	-0.586	0.000
y	-0.586	10.094	0.000
z	0.000	0.000	6.857

<r²>	257.162
(<r²>)^1/2	16.036

All results from a given calculation for C5H10O (Pentanal)

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

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)