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	hartrees
Energy at 0K	-271.564944
Energy at 298.15K	-271.575590
Nuclear repulsion energy	227.351236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3035	3012	48.37
2	A'	2969	2947	43.06
3	A'	2961	2939	22.05
4	A'	2938	2916	34.29
5	A'	2920	2898	27.93
6	A'	2824	2803	171.34
7	A'	1655	1642	98.03
8	A'	1518	1507	6.28
9	A'	1504	1492	0.47
10	A'	1496	1484	1.31
11	A'	1455	1444	20.54
12	A'	1421	1410	1.42
13	A'	1398	1388	7.78
14	A'	1373	1363	1.47
15	A'	1351	1341	14.22
16	A'	1279	1269	7.02
17	A'	1116	1108	13.06
18	A'	1046	1038	1.92
19	A'	1013	1005	2.78
20	A'	904	897	0.21
21	A'	875	869	15.24
22	A'	670	665	9.41
23	A'	389	386	2.38
24	A'	287	285	4.00
25	A'	136	135	5.31
26	A"	3033	3010	81.84
27	A"	3009	2987	25.50
28	A"	2965	2942	10.70
29	A"	2941	2919	10.65
30	A"	1505	1494	6.67
31	A"	1316	1306	0.20
32	A"	1296	1286	0.00
33	A"	1228	1219	0.02
34	A"	1143	1134	0.26
35	A"	972	964	1.10
36	A"	855	849	0.22
37	A"	752	746	2.26
38	A"	681	676	4.77
39	A"	226	224	0.00
40	A"	173	171	0.53
41	A"	106	105	1.00
42	A"	64	64	1.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.826	-2.093	0.000
C2	-0.365	-1.147	0.000
C3	0.000	0.355	0.000
C4	-1.244	1.282	0.000
C5	-0.874	2.786	0.000
O6	2.023	-1.735	0.000
H7	0.563	-3.180	0.000
H8	-0.994	-1.406	0.879
H9	-0.994	-1.406	-0.879
H10	0.630	0.575	-0.882
H11	0.630	0.575	0.882
H12	-1.870	1.056	0.886
H13	-1.870	1.056	-0.886
H14	-1.776	3.421	0.000
H15	-0.276	3.047	-0.892
H16	-0.276	3.047	0.892

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5207	2.5833	3.9589	5.1661	1.2494	1.1186	2.1343	2.1343	2.8164	2.8164	4.2390	4.2390	6.0972	5.3319	5.3319
C2	1.5207		1.5457	2.5830	3.9654	2.4590	2.2349	1.1115	1.1115	2.1752	2.1752	2.8114	2.8114	4.7813	4.2888	4.2888
C3	2.5833	1.5457		1.5516	2.5830	2.9083	3.5797	2.2046	2.2046	1.1058	1.1058	2.1852	2.1852	3.5436	2.8494	2.8494
C4	3.9589	2.5830	1.5516		1.5489	4.4467	4.8140	2.8387	2.8387	2.1887	2.1887	1.1081	1.1081	2.2047	2.2020	2.2020
C5	5.1661	3.9654	2.5830	1.5489		5.3689	6.1364	4.2842	4.2842	2.8156	2.8156	2.1840	2.1840	1.1036	1.1047	1.1047
O6	1.2494	2.4590	2.9083	4.4467	5.3689		2.0543	3.1590	3.1590	2.8376	2.8376	4.8713	4.8713	6.4044	5.3803	5.3803
H7	1.1186	2.2349	3.5797	4.8140	6.1364	2.0543		2.5189	2.5189	3.8576	3.8576	4.9649	4.9649	7.0036	6.3466	6.3466
H8	2.1343	1.1115	2.2046	2.8387	4.2842	3.1590	2.5189		1.7589	3.1080	2.5606	2.6131	3.1536	4.9684	4.8454	4.5102
H9	2.1343	1.1115	2.2046	2.8387	4.2842	3.1590	2.5189	1.7589		2.5606	3.1080	3.1536	2.6131	4.9684	4.5102	4.8454
H10	2.8164	2.1752	1.1058	2.1887	2.8156	2.8376	3.8576	3.1080	2.5606		1.7640	3.0997	2.5461	3.8301	2.6334	3.1749
H11	2.8164	2.1752	1.1058	2.1887	2.8156	2.8376	3.8576	2.5606	3.1080	1.7640		2.5461	3.0997	3.8301	3.1749	2.6334
H12	4.2390	2.8114	2.1852	1.1081	2.1840	4.8713	4.9649	2.6131	3.1536	3.0997	2.5461		1.7721	2.5277	3.1090	2.5507
H13	4.2390	2.8114	2.1852	1.1081	2.1840	4.8713	4.9649	3.1536	2.6131	2.5461	3.0997	1.7721		2.5277	2.5507	3.1090
H14	6.0972	4.7813	3.5436	2.2047	1.1036	6.4044	7.0036	4.9684	4.9684	3.8301	3.8301	2.5277	2.5277		1.7843	1.7843
H15	5.3319	4.2888	2.8494	2.2020	1.1047	5.3803	6.3466	4.8454	4.5102	2.6334	3.1749	3.1090	2.5507	1.7843		1.7830
H16	5.3319	4.2888	2.8494	2.2020	1.1047	5.3803	6.3466	4.5102	4.8454	3.1749	2.6334	2.5507	3.1090	1.7843	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.804	C1	C2	H8	107.342
C1	C2	H9	107.342	C2	C1	O6	124.883
C2	C1	H7	114.875	C2	C3	C4	113.014
C2	C3	H10	109.120	C2	C3	H11	109.120
C3	C2	H8	111.080	C3	C2	H9	111.080
C3	C4	C5	112.833	C3	C4	H12	109.352
C3	C4	H13	109.352	C4	C3	H10	109.761
C4	C3	H11	109.761	C4	C5	H14	111.330
C4	C5	H15	111.058	C4	C5	H16	111.058
C5	C4	H12	109.448	C5	C4	H13	109.448
O6	C1	H7	120.242	H8	C2	H9	104.598
H10	C3	H11	105.807	H12	C4	H13	106.189
H14	C5	H15	107.806	H14	C5	H16	107.806
H15	C5	H16	107.615

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	0.207
2	C	-0.288
3	C	-0.189
4	C	-0.204
5	C	-0.366
6	O	-0.350
7	H	0.088
8	H	0.140
9	H	0.140
10	H	0.126
11	H	0.126
12	H	0.106
13	H	0.106
14	H	0.116
15	H	0.121
16	H	0.121

	x	y	z	Total
	-2.719	-0.030	0.000	2.719
CHELPG
AIM
ESP

	x	y	z
x	8.833	-0.472	0.000
y	-0.472	9.617	0.000
z	0.000	0.000	6.679

<r²>	0.000
(<r²>)^1/2	0.000

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)