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	hartrees
Energy at 0K	-271.794995
Energy at 298.15K	-271.805736
Nuclear repulsion energy	230.466271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	2994	35.56
2	A'	3040	2933	35.12
3	A'	3030	2924	19.36
4	A'	3011	2906	26.57
5	A'	2998	2893	17.07
6	A'	2858	2758	155.39
7	A'	1831	1767	140.76
8	A'	1511	1458	4.35
9	A'	1494	1442	0.37
10	A'	1484	1432	1.37
11	A'	1449	1398	13.35
12	A'	1423	1373	11.08
13	A'	1414	1364	0.85
14	A'	1401	1352	3.40
15	A'	1367	1319	17.28
16	A'	1281	1236	1.92
17	A'	1134	1094	9.78
18	A'	1071	1033	1.17
19	A'	1036	1000	2.93
20	A'	918	886	0.94
21	A'	889	858	13.52
22	A'	689	665	12.88
23	A'	393	379	1.87
24	A'	289	279	4.14
25	A'	135	131	4.62
26	A"	3098	2990	58.50
27	A"	3077	2970	20.79
28	A"	3037	2931	7.75
29	A"	3020	2914	8.45
30	A"	1498	1445	5.15
31	A"	1329	1282	0.18
32	A"	1309	1263	0.07
33	A"	1238	1194	0.00
34	A"	1162	1121	0.01
35	A"	978	944	1.06
36	A"	855	825	0.03
37	A"	745	719	2.01
38	A"	668	645	2.44
39	A"	237	228	0.00
40	A"	186	179	0.99
41	A"	111	108	0.93
42	A"	67	64	1.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.832	-2.065	0.000
C2	-0.356	-1.133	0.000
C3	0.000	0.352	0.000
C4	-1.230	1.265	0.000
C5	-0.868	2.753	0.000
O6	1.985	-1.714	0.000
H7	0.567	-3.149	0.000
H8	-0.976	-1.401	0.870
H9	-0.976	-1.401	-0.870
H10	0.627	0.570	-0.873
H11	0.627	0.570	0.873
H12	-1.852	1.039	0.877
H13	-1.852	1.039	-0.877
H14	-1.762	3.383	0.000
H15	-0.275	3.015	-0.883
H16	-0.275	3.015	0.883

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5101	2.5567	3.9172	5.1088	1.2049	1.1153	2.1135	2.1135	2.7831	2.7831	4.1963	4.1963	6.0341	5.2737	5.2737
C2	1.5101		1.5275	2.5527	3.9193	2.4116	2.2167	1.1013	1.1013	2.1511	2.1511	2.7793	2.7793	4.7297	4.2417	4.2417
C3	2.5567	1.5275		1.5319	2.5523	2.8649	3.5464	2.1871	2.1871	1.0964	1.0964	2.1610	2.1610	3.5056	2.8186	2.8186
C4	3.9172	2.5527	1.5319		1.5309	4.3829	4.7656	2.8161	2.8161	2.1668	2.1668	1.0984	1.0984	2.1832	2.1803	2.1803
C5	5.1088	3.9193	2.5523	1.5309		5.2995	6.0730	4.2451	4.2451	2.7860	2.7860	2.1620	2.1620	1.0944	1.0956	1.0956
O6	1.2049	2.4116	2.8649	4.3829	5.2995		2.0170	3.1016	3.1016	2.7962	2.7962	4.8027	4.8027	6.3257	5.3146	5.3146
H7	1.1153	2.2167	3.5464	4.7656	6.0730	2.0170		2.4882	2.4882	3.8196	3.8196	4.9148	4.9148	6.9341	6.2829	6.2829
H8	2.1135	1.1013	2.1871	2.8161	4.2451	3.1016	2.4882		1.7398	3.0806	2.5403	2.5925	3.1259	4.9253	4.8026	4.4711
H9	2.1135	1.1013	2.1871	2.8161	4.2451	3.1016	2.4882	1.7398		2.5403	3.0806	3.1259	2.5925	4.9253	4.4711	4.8026
H10	2.7831	2.1511	1.0964	2.1668	2.7860	2.7962	3.8196	3.0806	2.5403		1.7455	3.0703	2.5231	3.7928	2.6063	3.1427
H11	2.7831	2.1511	1.0964	2.1668	2.7860	2.7962	3.8196	2.5403	3.0806	1.7455		2.5231	3.0703	3.7928	3.1427	2.6063
H12	4.1963	2.7793	2.1610	1.0984	2.1620	4.8027	4.9148	2.5925	3.1259	3.0703	2.5231		1.7534	2.5039	3.0804	2.5281
H13	4.1963	2.7793	2.1610	1.0984	2.1620	4.8027	4.9148	3.1259	2.5925	2.5231	3.0703	1.7534		2.5039	2.5281	3.0804
H14	6.0341	4.7297	3.5056	2.1832	1.0944	6.3257	6.9341	4.9253	4.9253	3.7928	3.7928	2.5039	2.5039		1.7688	1.7688
H15	5.2737	4.2417	2.8186	2.1803	1.0956	5.3146	6.2829	4.8026	4.4711	2.6063	3.1427	3.0804	2.5281	1.7688		1.7666
H16	5.2737	4.2417	2.8186	2.1803	1.0956	5.3146	6.2829	4.4711	4.8026	3.1427	2.6063	2.5281	3.0804	1.7688	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.633	C1	C2	H8	107.026
C1	C2	H9	107.026	C2	C1	O6	124.935
C2	C1	H7	114.360	C2	C3	C4	113.103
C2	C3	H10	109.025	C2	C3	H11	109.025
C3	C2	H8	111.577	C3	C2	H9	111.577
C3	C4	C5	112.881	C3	C4	H12	109.378
C3	C4	H13	109.378	C4	C3	H10	109.949
C4	C3	H11	109.949	C4	C5	H14	111.444
C4	C5	H15	111.138	C4	C5	H16	111.138
C5	C4	H12	109.528	C5	C4	H13	109.528
O6	C1	H7	120.705	H8	C2	H9	104.351
H10	C3	H11	105.502	H12	C4	H13	105.909
H14	C5	H15	107.738	H14	C5	H16	107.738
H15	C5	H16	107.462

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B3LYP/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	0.153
2	C	-0.290
3	C	-0.147
4	C	-0.170
5	C	-0.380
6	O	-0.236
7	H	0.074
8	H	0.122
9	H	0.122
10	H	0.110
11	H	0.110
12	H	0.094
13	H	0.094
14	H	0.112
15	H	0.117
16	H	0.117

	x	y	z	Total
	-2.482	-0.047	0.000	2.482
CHELPG
AIM
ESP

	x	y	z
x	8.762	-0.576	0.000
y	-0.576	9.964	0.000
z	0.000	0.000	6.926

<r²>	252.695
(<r²>)^1/2	15.896

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)