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	hartrees
Energy at 0K	-268.362544
Energy at 298.15K	-268.372842
Nuclear repulsion energy	226.251777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3479	3105	2.45
2	A'	3346	2986	5.90
3	A'	3334	2976	1.96
4	A'	3314	2957	3.39
5	A'	3310	2954	2.89
6	A'	3156	2817	53.82
7	A'	1850	1651	36.14
8	A'	1699	1516	2.89
9	A'	1682	1501	0.63
10	A'	1668	1488	1.96
11	A'	1648	1471	5.04
12	A'	1579	1409	0.35
13	A'	1542	1376	0.26
14	A'	1487	1327	1.13
15	A'	1464	1307	33.55
16	A'	1376	1228	0.04
17	A'	1215	1085	8.95
18	A'	1146	1023	0.78
19	A'	1118	998	1.98
20	A'	988	882	0.62
21	A'	935	835	8.93
22	A'	682	609	5.83
23	A'	405	361	0.73
24	A'	285	254	0.98
25	A'	130	116	1.64
26	A"	3481	3106	4.28
27	A"	3454	3083	4.63
28	A"	3436	3067	0.46
29	A"	3413	3046	0.36
30	A"	1688	1506	3.54
31	A"	1431	1277	0.01
32	A"	1410	1259	0.00
33	A"	1341	1196	0.06
34	A"	1211	1081	0.10
35	A"	1030	919	0.82
36	A"	897	800	0.50
37	A"	797	711	2.99
38	A"	729	650	7.00
39	A"	224	200	0.00
40	A"	150	134	0.34
41	A"	102	91	0.62
42	A"	50	44	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.817	-2.118	0.000
C2	-0.412	-1.148	0.000
C3	0.000	0.353	0.000
C4	-1.237	1.305	0.000
C5	-0.825	2.805	0.000
O6	2.014	-1.757	0.000
H7	0.517	-3.206	0.000
H8	-1.030	-1.381	0.888
H9	-1.030	-1.381	-0.888
H10	0.623	0.557	-0.888
H11	0.623	0.557	0.888
H12	-1.857	1.095	0.889
H13	-1.857	1.095	-0.889
H14	-1.716	3.451	0.000
H15	-0.225	3.043	-0.892
H16	-0.225	3.043	0.892

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5658	2.6023	3.9916	5.1893	1.2503	1.1286	2.1782	2.1782	2.8245	2.8245	4.2738	4.2738	6.1179	5.3397	5.3397
C2	1.5658		1.5568	2.5879	3.9747	2.5022	2.2577	1.1063	1.1063	2.1835	2.1835	2.8126	2.8126	4.7805	4.2891	4.2891
C3	2.6023	1.5568		1.5607	2.5870	2.9175	3.5960	2.2036	2.2036	1.1037	1.1037	2.1887	2.1887	3.5416	2.8428	2.8428
C4	3.9916	2.5879	1.5607		1.5558	4.4664	4.8396	2.8362	2.8362	2.1927	2.1927	1.1041	1.1041	2.1991	2.2001	2.2001
C5	5.1893	3.9747	2.5870	1.5558		5.3736	6.1586	4.2840	4.2840	2.8177	2.8177	2.1864	2.1864	1.1009	1.1008	1.1008
O6	1.2503	2.5022	2.9175	4.4664	5.3736		2.0831	3.1939	3.1939	2.8422	2.8422	4.8905	4.8905	6.4066	5.3714	5.3714
H7	1.1286	2.2577	3.5960	4.8396	6.1586	2.0831		2.5520	2.5520	3.8671	3.8671	4.9925	4.9925	7.0214	6.3553	6.3553
H8	2.1782	1.1063	2.2036	2.8362	4.2840	3.1939	2.5520		1.7751	3.1050	2.5473	2.6105	3.1576	4.9605	4.8359	4.4966
H9	2.1782	1.1063	2.2036	2.8362	4.2840	3.1939	2.5520	1.7751		2.5473	3.1050	3.1576	2.6105	4.9605	4.4966	4.8359
H10	2.8245	2.1835	1.1037	2.1927	2.8177	2.8422	3.8671	3.1050	2.5473		1.7756	3.0983	2.5383	3.8260	2.6269	3.1729
H11	2.8245	2.1835	1.1037	2.1927	2.8177	2.8422	3.8671	2.5473	3.1050	1.7756		2.5383	3.0983	3.8260	3.1729	2.6269
H12	4.2738	2.8126	2.1887	1.1041	2.1864	4.8905	4.9925	2.6105	3.1576	3.0983	2.5383		1.7780	2.5221	3.1032	2.5414
H13	4.2738	2.8126	2.1887	1.1041	2.1864	4.8905	4.9925	3.1576	2.6105	2.5383	3.0983	1.7780		2.5221	2.5414	3.1032
H14	6.1179	4.7805	3.5416	2.1991	1.1009	6.4066	7.0214	4.9605	4.9605	3.8260	3.8260	2.5221	2.5221		1.7848	1.7848
H15	5.3397	4.2891	2.8428	2.2001	1.1008	5.3714	6.3553	4.8359	4.4966	2.6269	3.1729	3.1032	2.5414	1.7848		1.7836
H16	5.3397	4.2891	2.8428	2.2001	1.1008	5.3714	6.3553	4.4966	4.8359	3.1729	2.6269	2.5414	3.1032	1.7848	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.891	C1	C2	H8	107.968
C1	C2	H9	107.968	C2	C1	O6	124.998
C2	C1	H7	112.838	C2	C3	C4	112.223
C2	C3	H10	109.122	C2	C3	H11	109.122
C3	C2	H8	110.536	C3	C2	H9	110.536
C3	C4	C5	112.218	C3	C4	H12	109.232
C3	C4	H13	109.232	C4	C3	H10	109.569
C4	C3	H11	109.569	C4	C5	H14	110.569
C4	C5	H15	110.658	C4	C5	H16	110.658
C5	C4	H12	109.393	C5	C4	H13	109.393
O6	C1	H7	122.164	H8	C2	H9	106.700
H10	C3	H11	107.100	H12	C4	H13	107.246
H14	C5	H15	108.325	H14	C5	H16	108.325
H15	C5	H16	108.219

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B3LYP/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	0.089
2	C	-0.152
3	C	-0.129
4	C	-0.127
5	C	-0.218
6	O	-0.171
7	H	0.055
8	H	0.078
9	H	0.078
10	H	0.073
11	H	0.073
12	H	0.067
13	H	0.067
14	H	0.072
15	H	0.072
16	H	0.072

	x	y	z	Total
	-1.591	-0.120	0.000	1.595
CHELPG
AIM
ESP

	x	y	z
x	4.803	-0.252	0.000
y	-0.252	4.939	0.000
z	0.000	0.000	3.424

<r²>	258.029
(<r²>)^1/2	16.063

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)