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	hartrees
Energy at 0K	-270.053739
Energy at 298.15K	-270.064861
Nuclear repulsion energy	231.926101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	2926	53.44
2	A'	3183	2882	32.71
3	A'	3163	2864	18.47
4	A'	3153	2855	72.25
5	A'	3147	2849	5.14
6	A'	3075	2784	126.50
7	A'	2016	1826	196.66
8	A'	1629	1475	4.39
9	A'	1614	1461	0.32
10	A'	1606	1455	1.12
11	A'	1578	1429	8.85
12	A'	1547	1401	4.71
13	A'	1539	1394	0.55
14	A'	1537	1391	18.85
15	A'	1493	1352	12.21
16	A'	1391	1259	0.96
17	A'	1220	1104	9.96
18	A'	1132	1025	2.33
19	A'	1100	996	3.68
20	A'	976	883	0.51
21	A'	955	864	7.34
22	A'	736	666	21.76
23	A'	420	380	2.03
24	A'	314	284	5.34
25	A'	149	135	5.64
26	A"	3233	2928	111.50
27	A"	3220	2916	1.58
28	A"	3174	2874	7.54
29	A"	3172	2873	15.33
30	A"	1616	1464	4.87
31	A"	1436	1300	0.13
32	A"	1420	1286	0.18
33	A"	1346	1219	0.01
34	A"	1274	1154	0.03
35	A"	1059	959	1.27
36	A"	927	839	0.00
37	A"	798	723	1.28
38	A"	726	657	1.44
39	A"	264	239	0.00
40	A"	187	169	2.74
41	A"	120	109	1.27
42	A"	81	74	3.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.869	-2.043	0.000
C2	-0.335	-1.135	0.000
C3	0.000	0.353	0.000
C4	-1.246	1.239	0.000
C5	-0.911	2.729	0.000
O6	1.993	-1.679	0.000
H7	0.632	-3.117	0.000
H8	-0.940	-1.405	0.866
H9	-0.940	-1.405	-0.866
H10	0.614	0.578	-0.868
H11	0.614	0.578	0.868
H12	-1.856	1.006	0.871
H13	-1.856	1.006	-0.871
H14	-1.814	3.333	0.000
H15	-0.330	3.000	-0.877
H16	-0.330	3.000	0.877

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5074	2.5480	3.9037	5.0934	1.1817	1.0996	2.1043	2.1043	2.7727	2.7727	4.1808	4.1808	6.0082	5.2567	5.2567
C2	1.5074		1.5249	2.5427	3.9073	2.3906	2.2046	1.0906	1.0906	2.1420	2.1420	2.7673	2.7673	4.7069	4.2269	4.2269
C3	2.5480	1.5249		1.5287	2.5456	2.8461	3.5262	2.1730	2.1730	1.0865	1.0865	2.1521	2.1521	3.4892	2.8081	2.8081
C4	3.9037	2.5427	1.5287		1.5275	4.3593	4.7428	2.7987	2.7987	2.1554	2.1554	1.0889	1.0889	2.1702	2.1699	2.1699
C5	5.0934	3.9073	2.5456	1.5275		5.2793	6.0462	4.2240	4.2240	2.7760	2.7760	2.1497	2.1497	1.0858	1.0867	1.0867
O6	1.1817	2.3906	2.8461	4.3593	5.2793		1.9797	3.0704	3.0704	2.7842	2.7842	4.7735	4.7735	6.2942	5.2969	5.2969
H7	1.0996	2.2046	3.5262	4.7428	6.0462	1.9797		2.4801	2.4801	3.7954	3.7954	4.8934	4.8934	6.8980	6.2533	6.2533
H8	2.1043	1.0906	2.1730	2.7987	4.2240	3.0704	2.4801		1.7330	3.0582	2.5189	2.5791	3.1097	4.8953	4.7761	4.4464
H9	2.1043	1.0906	2.1730	2.7987	4.2240	3.0704	2.4801	1.7330		2.5189	3.0582	3.1097	2.5791	4.8953	4.4464	4.7761
H10	2.7727	2.1420	1.0865	2.1554	2.7760	2.7842	3.7954	3.0582	2.5189		1.7354	3.0506	2.5067	3.7730	2.5988	3.1303
H11	2.7727	2.1420	1.0865	2.1554	2.7760	2.7842	3.7954	2.5189	3.0582	1.7354		2.5067	3.0506	3.7730	3.1303	2.5988
H12	4.1808	2.7673	2.1521	1.0889	2.1497	4.7735	4.8934	2.5791	3.1097	3.0506	2.5067		1.7418	2.4853	3.0595	2.5108
H13	4.1808	2.7673	2.1521	1.0889	2.1497	4.7735	4.8934	3.1097	2.5791	2.5067	3.0506	1.7418		2.4853	2.5108	3.0595
H14	6.0082	4.7069	3.4892	2.1702	1.0858	6.2942	6.8980	4.8953	4.8953	3.7730	3.7730	2.4853	2.4853		1.7558	1.7558
H15	5.2567	4.2269	2.8081	2.1699	1.0867	5.2969	6.2533	4.7761	4.4464	2.5988	3.1303	3.0595	2.5108	1.7558		1.7546
H16	5.2567	4.2269	2.8081	2.1699	1.0867	5.2969	6.2533	4.4464	4.7761	3.1303	2.5988	2.5108	3.0595	1.7558	1.7546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.341	C1	C2	H8	107.099
C1	C2	H9	107.099	C2	C1	O6	125.055
C2	C1	H7	114.582	C2	C3	C4	112.751
C2	C3	H10	109.066	C2	C3	H11	109.066
C3	C2	H8	111.278	C3	C2	H9	111.278
C3	C4	C5	112.797	C3	C4	H12	109.454
C3	C4	H13	109.454	C4	C3	H10	109.863
C4	C3	H11	109.863	C4	C5	H14	111.161
C4	C5	H15	111.085	C4	C5	H16	111.085
C5	C4	H12	109.347	C5	C4	H13	109.347
O6	C1	H7	120.362	H8	C2	H9	105.219
H10	C3	H11	106.002	H12	C4	H13	106.226
H14	C5	H15	107.838	H14	C5	H16	107.838
H15	C5	H16	107.673

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: HF/6-31G(2df,p)

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	0.241
2	C	-0.347
3	C	-0.218
4	C	-0.227
5	C	-0.409
6	O	-0.353
7	H	0.113
8	H	0.145
9	H	0.145
10	H	0.138
11	H	0.138
12	H	0.118
13	H	0.118
14	H	0.133
15	H	0.133
16	H	0.133

	x	y	z	Total
	-2.754	-0.282	0.000	2.768
CHELPG
AIM
ESP

	x	y	z
x	8.297	-0.421	0.000
y	-0.421	9.147	0.000
z	0.000	0.000	6.719

<r²>	250.823
(<r²>)^1/2	15.837

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)