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	hartrees
Energy at 0K	-271.435274
Energy at 298.15K	-271.445859
Nuclear repulsion energy	229.099593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3054	3019	34.15
2	A'	2982	2948	34.52
3	A'	2973	2939	26.87
4	A'	2954	2920	29.26
5	A'	2937	2903	24.44
6	A'	2795	2763	171.31
7	A'	1750	1730	170.50
8	A'	1462	1446	9.88
9	A'	1448	1432	1.09
10	A'	1440	1424	0.83
11	A'	1397	1381	18.83
12	A'	1369	1353	11.40
13	A'	1366	1351	1.09
14	A'	1354	1339	7.88
15	A'	1318	1303	17.73
16	A'	1234	1220	5.39
17	A'	1104	1091	10.75
18	A'	1054	1042	0.27
19	A'	1019	1008	1.61
20	A'	898	888	1.06
21	A'	870	860	16.87
22	A'	672	664	9.37
23	A'	385	381	2.13
24	A'	280	277	3.64
25	A'	131	130	5.23
26	A"	3048	3013	50.54
27	A"	3027	2992	23.54
28	A"	2987	2953	8.46
29	A"	2965	2932	7.19
30	A"	1453	1436	10.04
31	A"	1287	1272	0.29
32	A"	1264	1250	0.08
33	A"	1192	1178	0.07
34	A"	1111	1099	0.51
35	A"	945	934	0.67
36	A"	828	819	0.25
37	A"	724	716	2.23
38	A"	641	634	4.01
39	A"	230	228	0.00
40	A"	179	177	0.85
41	A"	109	108	0.98
42	A"	69	69	2.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.840	-2.070	0.000
C2	-0.344	-1.130	0.000
C3	0.000	0.361	0.000
C4	-1.242	1.264	0.000
C5	-0.896	2.758	0.000
O6	2.013	-1.725	0.000
H7	0.572	-3.162	0.000
H8	-0.969	-1.405	0.876
H9	-0.969	-1.405	-0.876
H10	0.629	0.587	-0.880
H11	0.629	0.587	0.880
H12	-1.866	1.029	0.884
H13	-1.866	1.029	-0.884
H14	-1.804	3.384	0.000
H15	-0.302	3.029	-0.890
H16	-0.302	3.029	0.890

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5115	2.5715	3.9303	5.1306	1.2235	1.1248	2.1170	2.1170	2.8064	2.8064	4.2079	4.2079	6.0609	5.3009	5.3009
C2	1.5115		1.5299	2.5566	3.9272	2.4314	2.2293	1.1106	1.1106	2.1607	2.1607	2.7856	2.7856	4.7443	4.2539	4.2539
C3	2.5715	1.5299		1.5359	2.5596	2.8986	3.5691	2.1963	2.1963	1.1053	1.1053	2.1706	2.1706	3.5208	2.8295	2.8295
C4	3.9303	2.5566	1.5359		1.5342	4.4192	4.7835	2.8217	2.8217	2.1762	2.1762	1.1072	1.1072	2.1936	2.1897	2.1897
C5	5.1306	3.9272	2.5596	1.5342		5.3442	6.0999	4.2548	4.2548	2.7960	2.7960	2.1710	2.1710	1.1027	1.1039	1.1039
O6	1.2235	2.4314	2.8986	4.4192	5.3442		2.0359	3.1251	3.1251	2.8341	2.8341	4.8390	4.8390	6.3774	5.3623	5.3623
H7	1.1248	2.2293	3.5691	4.7835	6.0999	2.0359		2.4964	2.4964	3.8513	3.8513	4.9289	4.9289	6.9643	6.3163	6.3163
H8	2.1170	1.1106	2.1963	2.8217	4.2548	3.1251	2.4964		1.7517	3.0991	2.5535	2.5938	3.1345	4.9394	4.8194	4.4843
H9	2.1170	1.1106	2.1963	2.8217	4.2548	3.1251	2.4964	1.7517		2.5535	3.0991	3.1345	2.5938	4.9394	4.4843	4.8194
H10	2.8064	2.1607	1.1053	2.1762	2.7960	2.8341	3.8513	3.0991	2.5535		1.7606	3.0881	2.5343	3.8107	2.6145	3.1574
H11	2.8064	2.1607	1.1053	2.1762	2.7960	2.8341	3.8513	2.5535	3.0991	1.7606		2.5343	3.0881	3.8107	3.1574	2.6145
H12	4.2079	2.7856	2.1706	1.1072	2.1710	4.8390	4.9289	2.5938	3.1345	3.0881	2.5343		1.7683	2.5164	3.0978	2.5395
H13	4.2079	2.7856	2.1706	1.1072	2.1710	4.8390	4.9289	3.1345	2.5938	2.5343	3.0881	1.7683		2.5164	2.5395	3.0978
H14	6.0609	4.7443	3.5208	2.1936	1.1027	6.3774	6.9643	4.9394	4.9394	3.8107	3.8107	2.5164	2.5164		1.7816	1.7816
H15	5.3009	4.2539	2.8295	2.1897	1.1039	5.3623	6.3163	4.8194	4.4843	2.6145	3.1574	3.0978	2.5395	1.7816		1.7799
H16	5.3009	4.2539	2.8295	2.1897	1.1039	5.3623	6.3163	4.4843	4.8194	3.1574	2.6145	2.5395	3.0978	1.7816	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.447	C1	C2	H8	106.678
C1	C2	H9	106.678	C2	C1	O6	125.159
C2	C1	H7	114.685	C2	C3	C4	113.007
C2	C3	H10	109.096	C2	C3	H11	109.096
C3	C2	H8	111.576	C3	C2	H9	111.576
C3	C4	C5	112.964	C3	C4	H12	109.341
C3	C4	H13	109.341	C4	C3	H10	109.894
C4	C3	H11	109.894	C4	C5	H14	111.535
C4	C5	H15	111.156	C4	C5	H16	111.156
C5	C4	H12	109.488	C5	C4	H13	109.488
O6	C1	H7	120.156	H8	C2	H9	104.111
H10	C3	H11	105.582	H12	C4	H13	105.978
H14	C5	H15	107.676	H14	C5	H16	107.676
H15	C5	H16	107.451

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: PBEPBE/6-31+G**

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	-0.034
2	C	-0.097
3	C	-0.383
4	C	-0.157
5	C	-0.705
6	O	-0.325
7	H	0.122
8	H	0.189
9	H	0.189
10	H	0.182
11	H	0.182
12	H	0.163
13	H	0.163
14	H	0.169
15	H	0.171
16	H	0.171

	x	y	z	Total
	-2.785	0.033	0.000	2.786
CHELPG
AIM
ESP

	x	y	z
x	10.383	-0.520	0.000
y	-0.520	11.308	0.000
z	0.000	0.000	7.705

<r²>	256.220
(<r²>)^1/2	16.007

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)