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	hartrees
Energy at 0K	-268.017204
Energy at 298.15K	-268.027374
Nuclear repulsion energy	225.594220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3416	3121	2.38
2	A'	3281	2998	6.65
3	A'	3269	2986	1.77
4	A'	3248	2968	3.09
5	A'	3243	2963	4.89
6	A'	3042	2779	69.31
7	A'	1803	1648	39.12
8	A'	1658	1515	3.75
9	A'	1641	1499	1.08
10	A'	1625	1484	1.94
11	A'	1601	1463	7.19
12	A'	1535	1402	0.58
13	A'	1495	1366	0.37
14	A'	1446	1321	3.24
15	A'	1423	1300	27.49
16	A'	1335	1219	0.53
17	A'	1190	1087	10.53
18	A'	1129	1031	0.50
19	A'	1101	1006	1.67
20	A'	969	886	0.82
21	A'	908	829	12.93
22	A'	670	612	4.04
23	A'	397	363	0.80
24	A'	277	253	0.73
25	A'	126	115	1.49
26	A"	3418	3122	4.08
27	A"	3388	3095	4.57
28	A"	3369	3078	0.37
29	A"	3341	3052	0.25
30	A"	1647	1504	4.15
31	A"	1398	1277	0.01
32	A"	1375	1257	0.00
33	A"	1307	1194	0.11
34	A"	1174	1072	0.09
35	A"	1002	915	1.00
36	A"	872	797	0.58
37	A"	778	711	4.22
38	A"	705	644	8.23
39	A"	221	202	0.00
40	A"	151	138	0.18
41	A"	100	92	0.56
42	A"	45	41	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.804	-2.125	0.000
C2	-0.419	-1.142	0.000
C3	0.000	0.357	0.000
C4	-1.231	1.316	0.000
C5	-0.811	2.813	0.000
O6	2.015	-1.781	0.000
H7	0.478	-3.216	0.000
H8	-1.043	-1.374	0.891
H9	-1.043	-1.374	-0.891
H10	0.628	0.558	-0.892
H11	0.628	0.558	0.892
H12	-1.856	1.108	0.893
H13	-1.856	1.108	-0.893
H14	-1.702	3.468	0.000
H15	-0.206	3.049	-0.896
H16	-0.206	3.049	0.896

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5694	2.6087	3.9976	5.1954	1.2588	1.1383	2.1841	2.1841	2.8331	2.8331	4.2806	4.2806	6.1291	5.3471	5.3471
C2	1.5694		1.5559	2.5882	3.9741	2.5166	2.2598	1.1125	1.1125	2.1870	2.1870	2.8146	2.8146	4.7853	4.2905	4.2905
C3	2.6087	1.5559		1.5606	2.5867	2.9375	3.6042	2.2087	2.2087	1.1095	1.1095	2.1925	2.1925	3.5467	2.8448	2.8448
C4	3.9976	2.5882	1.5606		1.5551	4.4862	4.8431	2.8400	2.8400	2.1970	2.1970	1.1099	1.1099	2.2035	2.2037	2.2037
C5	5.1954	3.9741	2.5867	1.5551		5.3934	6.1650	4.2874	4.2874	2.8196	2.8196	2.1908	2.1908	1.1062	1.1061	1.1061
O6	1.2588	2.5166	2.9375	4.4862	5.3934		2.1024	3.2111	3.2111	2.8618	2.8618	4.9118	4.9118	6.4319	5.3909	5.3909
H7	1.1383	2.2598	3.6042	4.8431	6.1650	2.1024		2.5495	2.5495	3.8809	3.8809	4.9937	4.9937	7.0306	6.3651	6.3651
H8	2.1841	1.1125	2.2087	2.8400	4.2874	3.2111	2.5495		1.7824	3.1158	2.5551	2.6115	3.1629	4.9678	4.8433	4.5015
H9	2.1841	1.1125	2.2087	2.8400	4.2874	3.2111	2.5495	1.7824		2.5551	3.1158	3.1629	2.6115	4.9678	4.5015	4.8433
H10	2.8331	2.1870	1.1095	2.1970	2.8196	2.8618	3.8809	3.1158	2.5551		1.7838	3.1082	2.5445	3.8332	2.6266	3.1772
H11	2.8331	2.1870	1.1095	2.1970	2.8196	2.8618	3.8809	2.5551	3.1158	1.7838		2.5445	3.1082	3.8332	3.1772	2.6266
H12	4.2806	2.8146	2.1925	1.1099	2.1908	4.9118	4.9937	2.6115	3.1629	3.1082	2.5445		1.7863	2.5289	3.1131	2.5478
H13	4.2806	2.8146	2.1925	1.1099	2.1908	4.9118	4.9937	3.1629	2.6115	2.5445	3.1082	1.7863		2.5289	2.5478	3.1131
H14	6.1291	4.7853	3.5467	2.2035	1.1062	6.4319	7.0306	4.9678	4.9678	3.8332	3.8332	2.5289	2.5289		1.7932	1.7932
H15	5.3471	4.2905	2.8448	2.2037	1.1061	5.3909	6.3651	4.8433	4.5015	2.6266	3.1772	3.1131	2.5478	1.7932		1.7916
H16	5.3471	4.2905	2.8448	2.2037	1.1061	5.3909	6.3651	4.5015	4.8433	3.1772	2.6266	2.5478	3.1131	1.7932	1.7916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.164	C1	C2	H8	107.832
C1	C2	H9	107.832	C2	C1	O6	125.343
C2	C1	H7	112.157	C2	C3	C4	112.293
C2	C3	H10	109.125	C2	C3	H11	109.125
C3	C2	H8	110.631	C3	C2	H9	110.631
C3	C4	C5	112.237	C3	C4	H12	109.204
C3	C4	H13	109.204	C4	C3	H10	109.575
C4	C3	H11	109.575	C4	C5	H14	110.650
C4	C5	H15	110.670	C4	C5	H16	110.670
C5	C4	H12	109.447	C5	C4	H13	109.447
O6	C1	H7	122.500	H8	C2	H9	106.469
H10	C3	H11	107.004	H12	C4	H13	107.169
H14	C5	H15	108.299	H14	C5	H16	108.299
H15	C5	H16	108.161

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: PBEPBE/STO-3G

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	0.069
2	C	-0.162
3	C	-0.141
4	C	-0.139
5	C	-0.232
6	O	-0.153
7	H	0.057
8	H	0.084
9	H	0.084
10	H	0.078
11	H	0.078
12	H	0.073
13	H	0.073
14	H	0.078
15	H	0.077
16	H	0.077

	x	y	z	Total
	-1.539	-0.062	0.000	1.540
CHELPG
AIM
ESP

	x	y	z
x	4.838	-0.296	0.000
y	-0.296	4.986	0.000
z	0.000	0.000	3.404

<r²>	259.101
(<r²>)^1/2	16.097

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)