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	hartrees
Energy at 0K	-270.217929
Energy at 298.15K	-270.228796
Nuclear repulsion energy	230.831185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3002	29.18
2	A'	3090	2949	21.81
3	A'	3068	2929	18.51
4	A'	3061	2922	18.13
5	A'	3049	2911	14.88
6	A'	2941	2807	147.23
7	A'	1765	1685	79.94
8	A'	1571	1500	9.43
9	A'	1554	1483	5.51
10	A'	1543	1472	1.36
11	A'	1501	1433	22.45
12	A'	1464	1398	7.58
13	A'	1448	1382	6.50
14	A'	1409	1345	1.36
15	A'	1387	1324	10.52
16	A'	1315	1255	22.51
17	A'	1157	1105	19.52
18	A'	1085	1036	0.96
19	A'	1046	999	1.04
20	A'	942	899	0.21
21	A'	907	865	15.44
22	A'	704	672	10.62
23	A'	405	387	2.19
24	A'	301	287	5.20
25	A'	143	136	5.45
26	A"	3147	3005	58.70
27	A"	3133	2991	1.23
28	A"	3094	2954	3.18
29	A"	3080	2940	3.95
30	A"	1567	1496	10.62
31	A"	1372	1310	0.16
32	A"	1355	1294	0.00
33	A"	1276	1218	0.00
34	A"	1188	1134	0.48
35	A"	1019	973	1.06
36	A"	888	848	0.99
37	A"	767	732	2.63
38	A"	695	663	9.28
39	A"	243	232	0.00
40	A"	197	188	0.81
41	A"	110	105	1.37
42	A"	54	52	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.772	-2.071	0.000
C2	-0.417	-1.144	0.000
C3	0.000	0.328	0.000
C4	-1.203	1.281	0.000
C5	-0.759	2.752	0.000
O6	1.941	-1.694	0.000
H7	0.510	-3.146	0.000
H8	-1.035	-1.379	0.880
H9	-1.035	-1.379	-0.880
H10	0.627	0.521	-0.878
H11	0.627	0.521	0.878
H12	-1.824	1.084	0.883
H13	-1.824	1.084	-0.883
H14	-1.621	3.427	0.000
H15	-0.153	2.969	-0.887
H16	-0.153	2.969	0.887

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5076	2.5198	3.8909	5.0599	1.2283	1.1063	2.1252	2.1252	2.7405	2.7405	4.1799	4.1799	5.9958	5.1997	5.1997
C2	1.5076		1.5293	2.5493	3.9105	2.4211	2.2059	1.1007	1.1007	2.1521	2.1521	2.7789	2.7789	4.7263	4.2149	4.2149
C3	2.5198	1.5293		1.5354	2.5402	2.8025	3.5106	2.1817	2.1817	1.0962	1.0962	2.1634	2.1634	3.4973	2.7898	2.7898
C4	3.8909	2.5493	1.5354		1.5363	4.3287	4.7468	2.8075	2.8075	2.1676	2.1676	1.0978	1.0978	2.1856	2.1762	2.1762
C5	5.0599	3.9105	2.5402	1.5363		5.2014	6.0324	4.2330	4.2330	2.7692	2.7692	2.1677	2.1677	1.0947	1.0955	1.0955
O6	1.2283	2.4211	2.8025	4.3287	5.2014		2.0388	3.1190	3.1190	2.7211	2.7211	4.7615	4.7615	6.2376	5.1873	5.1873
H7	1.1063	2.2059	3.5106	4.7468	6.0324	2.0388		2.5057	2.5057	3.7722	3.7722	4.9106	4.9106	6.9090	6.2135	6.2135
H8	2.1252	1.1007	2.1817	2.8075	4.2330	3.1190	2.5057		1.7593	3.0763	2.5245	2.5865	3.1302	4.9210	4.7752	4.4365
H9	2.1252	1.1007	2.1817	2.8075	4.2330	3.1190	2.5057	1.7593		2.5245	3.0763	3.1302	2.5865	4.9210	4.4365	4.7752
H10	2.7405	2.1521	1.0962	2.1676	2.7692	2.7211	3.7722	3.0763	2.5245		1.7567	3.0705	2.5148	3.7771	2.5687	3.1166
H11	2.7405	2.1521	1.0962	2.1676	2.7692	2.7211	3.7722	2.5245	3.0763	1.7567		2.5148	3.0705	3.7771	3.1166	2.5687
H12	4.1799	2.7789	2.1634	1.0978	2.1677	4.7615	4.9106	2.5865	3.1302	3.0705	2.5148		1.7668	2.5123	3.0788	2.5192
H13	4.1799	2.7789	2.1634	1.0978	2.1677	4.7615	4.9106	3.1302	2.5865	2.5148	3.0705	1.7668		2.5123	2.5192	3.0788
H14	5.9958	4.7263	3.4973	2.1856	1.0947	6.2376	6.9090	4.9210	4.9210	3.7771	3.7771	2.5123	2.5123		1.7751	1.7751
H15	5.1997	4.2149	2.7898	2.1762	1.0955	5.1873	6.2135	4.7752	4.4365	2.5687	3.1166	3.0788	2.5192	1.7751		1.7733
H16	5.1997	4.2149	2.7898	2.1762	1.0955	5.1873	6.2135	4.4365	4.7752	3.1166	2.5687	2.5192	3.0788	1.7751	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.137	C1	C2	H8	108.121
C1	C2	H9	108.121	C2	C1	O6	124.170
C2	C1	H7	114.234	C2	C3	C4	112.576
C2	C3	H10	108.994	C2	C3	H11	108.994
C3	C2	H8	111.055	C3	C2	H9	111.055
C3	C4	C5	111.581	C3	C4	H12	109.362
C3	C4	H13	109.362	C4	C3	H10	109.788
C4	C3	H11	109.788	C4	C5	H14	111.240
C4	C5	H15	110.439	C4	C5	H16	110.439
C5	C4	H12	109.636	C5	C4	H13	109.636
O6	C1	H7	121.595	H8	C2	H9	106.103
H10	C3	H11	106.513	H12	C4	H13	107.159
H14	C5	H15	108.280	H14	C5	H16	108.280
H15	C5	H16	108.062

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: mPW1PW91/3-21G

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	0.258
2	C	-0.562
3	C	-0.404
4	C	-0.443
5	C	-0.623
6	O	-0.427
7	H	0.183
8	H	0.245
9	H	0.245
10	H	0.231
11	H	0.231
12	H	0.212
13	H	0.212
14	H	0.213
15	H	0.214
16	H	0.214

	x	y	z	Total
	-2.485	-0.196	0.000	2.493
CHELPG
AIM
ESP

	x	y	z
x	7.895	-0.326	0.000
y	-0.326	8.726	0.000
z	0.000	0.000	6.151

<r²>	248.509
(<r²>)^1/2	15.764

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)