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	hartrees
Energy at 0K	-270.043420
Energy at 298.15K	-270.054587
Nuclear repulsion energy	231.608280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	2947	53.07
2	A'	3192	2898	29.44
3	A'	3172	2880	15.57
4	A'	3163	2872	87.80
5	A'	3156	2866	13.01
6	A'	3095	2810	128.46
7	A'	2015	1830	215.09
8	A'	1610	1461	6.49
9	A'	1596	1449	0.26
10	A'	1589	1443	0.90
11	A'	1564	1420	6.35
12	A'	1544	1402	8.21
13	A'	1527	1387	4.44
14	A'	1522	1382	17.76
15	A'	1486	1349	10.84
16	A'	1382	1255	0.77
17	A'	1220	1108	9.40
18	A'	1142	1037	1.84
19	A'	1108	1006	3.92
20	A'	980	890	1.38
21	A'	965	876	6.15
22	A'	738	670	23.41
23	A'	422	383	2.00
24	A'	316	287	5.60
25	A'	150	137	5.76
26	A"	3246	2948	110.36
27	A"	3233	2935	7.38
28	A"	3187	2894	7.12
29	A"	3186	2893	19.08
30	A"	1595	1448	6.11
31	A"	1429	1297	0.15
32	A"	1413	1283	0.12
33	A"	1337	1214	0.01
34	A"	1264	1148	0.00
35	A"	1056	959	1.25
36	A"	926	841	0.00
37	A"	801	727	1.27
38	A"	728	661	1.61
39	A"	269	244	0.00
40	A"	194	176	2.67
41	A"	122	111	1.31
42	A"	82	74	2.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.859	-2.047	0.000
C2	-0.339	-1.134	0.000
C3	0.000	0.351	0.000
C4	-1.239	1.244	0.000
C5	-0.901	2.733	0.000
O6	1.989	-1.685	0.000
H7	0.619	-3.126	0.000
H8	-0.948	-1.405	0.871
H9	-0.948	-1.405	-0.871
H10	0.620	0.576	-0.872
H11	0.620	0.576	0.872
H12	-1.855	1.013	0.876
H13	-1.855	1.013	-0.876
H14	-1.807	3.343	0.000
H15	-0.316	3.004	-0.882
H16	-0.316	3.004	0.882

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5059	2.5473	3.9031	5.0933	1.1863	1.1058	2.1059	2.1059	2.7742	2.7742	4.1827	4.1827	6.0131	5.2604	5.2604
C2	1.5059		1.5236	2.5432	3.9075	2.3916	2.2103	1.0968	1.0968	2.1455	2.1455	2.7705	2.7705	4.7117	4.2315	4.2315
C3	2.5473	1.5236		1.5274	2.5462	2.8460	3.5321	2.1776	2.1776	1.0931	1.0931	2.1556	2.1556	3.4950	2.8137	2.8137
C4	3.9031	2.5432	1.5274		1.5261	4.3586	4.7491	2.8042	2.8042	2.1592	2.1592	1.0956	1.0956	2.1740	2.1745	2.1745
C5	5.0933	3.9075	2.5462	1.5261		5.2786	6.0528	4.2287	4.2287	2.7795	2.7795	2.1530	2.1530	1.0922	1.0932	1.0932
O6	1.1863	2.3916	2.8460	4.3586	5.2786		1.9887	3.0756	3.0756	2.7829	2.7829	4.7769	4.7769	6.2995	5.2986	5.2986
H7	1.1058	2.2103	3.5321	4.7491	6.0528	1.9887		2.4849	2.4849	3.8034	3.8034	4.9009	4.9009	6.9090	6.2638	6.2638
H8	2.1059	1.0968	2.1776	2.8042	4.2287	3.0756	2.4849		1.7420	3.0691	2.5259	2.5825	3.1177	4.9032	4.7871	4.4545
H9	2.1059	1.0968	2.1776	2.8042	4.2287	3.0756	2.4849	1.7420		2.5259	3.0691	3.1177	2.5825	4.9032	4.4545	4.7871
H10	2.7742	2.1455	1.0931	2.1592	2.7795	2.7829	3.8034	3.0691	2.5259		1.7444	3.0612	2.5132	3.7823	2.6024	3.1386
H11	2.7742	2.1455	1.0931	2.1592	2.7795	2.7829	3.8034	2.5259	3.0691	1.7444		2.5132	3.0612	3.7823	3.1386	2.6024
H12	4.1827	2.7705	2.1556	1.0956	2.1530	4.7769	4.9009	2.5825	3.1177	3.0612	2.5132		1.7512	2.4899	3.0704	2.5174
H13	4.1827	2.7705	2.1556	1.0956	2.1530	4.7769	4.9009	3.1177	2.5825	2.5132	3.0612	1.7512		2.4899	2.5174	3.0704
H14	6.0131	4.7117	3.4950	2.1740	1.0922	6.2995	6.9090	4.9032	4.9032	3.7823	3.7823	2.4899	2.4899		1.7654	1.7654
H15	5.2604	4.2315	2.8137	2.1745	1.0932	5.2986	6.2638	4.7871	4.4545	2.6024	3.1386	3.0704	2.5174	1.7654		1.7647
H16	5.2604	4.2315	2.8137	2.1745	1.0932	5.2986	6.2638	4.4545	4.7871	3.1386	2.6024	2.5174	3.0704	1.7654	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.457	C1	C2	H8	106.973
C1	C2	H9	106.973	C2	C1	O6	124.918
C2	C1	H7	114.758	C2	C3	C4	112.933
C2	C3	H10	109.043	C2	C3	H11	109.043
C3	C2	H8	111.367	C3	C2	H9	111.367
C3	C4	C5	112.991	C3	C4	H12	109.433
C3	C4	H13	109.433	C4	C3	H10	109.857
C4	C3	H11	109.857	C4	C5	H14	111.182
C4	C5	H15	111.154	C4	C5	H16	111.154
C5	C4	H12	109.320	C5	C4	H13	109.320
O6	C1	H7	120.325	H8	C2	H9	105.151
H10	C3	H11	105.859	H12	C4	H13	106.111
H14	C5	H15	107.774	H14	C5	H16	107.774
H15	C5	H16	107.634

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: HF/cc-pVDZ

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	0.270
2	C	-0.124
3	C	-0.054
4	C	-0.095
5	C	-0.022
6	O	-0.300
7	H	0.011
8	H	0.050
9	H	0.050
10	H	0.039
11	H	0.039
12	H	0.023
13	H	0.023
14	H	0.030
15	H	0.031
16	H	0.031

	x	y	z	Total
	-2.757	-0.283	0.000	2.772
CHELPG
AIM
ESP

	x	y	z
x	8.398	-0.304	0.000
y	-0.304	9.256	0.000
z	0.000	0.000	6.735

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)