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	hartrees
Energy at 0K	-271.744000
Energy at 298.15K	-271.754614
Nuclear repulsion energy	228.922422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3011	3002	41.52
2	A'	2961	2952	41.65
3	A'	2953	2944	21.70
4	A'	2932	2923	26.18
5	A'	2915	2906	22.60
6	A'	2748	2740	187.46
7	A'	1728	1723	146.44
8	A'	1478	1473	6.70
9	A'	1462	1458	0.31
10	A'	1453	1449	0.95
11	A'	1410	1406	17.38
12	A'	1381	1376	1.91
13	A'	1379	1375	7.66
14	A'	1355	1351	2.61
15	A'	1328	1324	16.59
16	A'	1253	1249	5.33
17	A'	1098	1095	9.96
18	A'	1026	1023	1.44
19	A'	994	992	4.28
20	A'	886	884	0.15
21	A'	852	849	18.37
22	A'	669	667	10.43
23	A'	382	381	2.36
24	A'	282	281	3.35
25	A'	133	133	4.81
26	A"	3008	2999	69.21
27	A"	2989	2980	19.89
28	A"	2949	2940	7.77
29	A"	2927	2918	9.64
30	A"	1465	1461	6.12
31	A"	1301	1297	0.22
32	A"	1278	1274	0.07
33	A"	1206	1203	0.05
34	A"	1125	1122	0.26
35	A"	955	953	0.49
36	A"	837	835	0.05
37	A"	731	728	2.02
38	A"	650	648	2.87
39	A"	226	226	0.00
40	A"	178	177	0.87
41	A"	109	108	0.83
42	A"	66	66	1.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.852	-2.075	0.000
C2	-0.339	-1.135	0.000
C3	0.000	0.363	0.000
C4	-1.249	1.266	0.000
C5	-0.909	2.768	0.000
O6	2.019	-1.732	0.000
H7	0.580	-3.161	0.000
H8	-0.959	-1.408	0.872
H9	-0.959	-1.408	-0.872
H10	0.624	0.590	-0.876
H11	0.624	0.590	0.876
H12	-1.868	1.032	0.879
H13	-1.868	1.032	-0.879
H14	-1.817	3.383	0.000
H15	-0.320	3.041	-0.886
H16	-0.320	3.041	0.886

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5173	2.5821	3.9463	5.1525	1.2161	1.1204	2.1177	2.1177	2.8142	2.8142	4.2218	4.2218	6.0754	5.3227	5.3227
C2	1.5173		1.5355	2.5673	3.9437	2.4325	2.2251	1.1045	1.1045	2.1606	2.1606	2.7939	2.7939	4.7533	4.2689	4.2689
C3	2.5821	1.5355		1.5411	2.5708	2.9096	3.5716	2.1949	2.1949	1.0988	1.0988	2.1704	2.1704	3.5247	2.8391	2.8391
C4	3.9463	2.5673	1.5411		1.5394	4.4348	4.7901	2.8279	2.8279	2.1747	2.1747	1.1008	1.1008	2.1919	2.1903	2.1903
C5	5.1525	3.9437	2.5708	1.5394		5.3685	6.1130	4.2663	4.2663	2.8031	2.8031	2.1693	2.1693	1.0972	1.0981	1.0981
O6	1.2161	2.4325	2.9096	4.4348	5.3685		2.0283	3.1199	3.1199	2.8473	2.8473	4.8501	4.8501	6.3939	5.3892	5.3892
H7	1.1204	2.2251	3.5716	4.7901	6.1130	2.0283		2.4902	2.4902	3.8525	3.8525	4.9344	4.9344	6.9694	6.3298	6.3298
H8	2.1177	1.1045	2.1949	2.8279	4.2663	3.1199	2.4902		1.7443	3.0908	2.5491	2.6041	3.1383	4.9450	4.8266	4.4952
H9	2.1177	1.1045	2.1949	2.8279	4.2663	3.1199	2.4902	1.7443		2.5491	3.0908	3.1383	2.6041	4.9450	4.4952	4.8266
H10	2.8142	2.1606	1.0988	2.1747	2.8031	2.8473	3.8525	3.0908	2.5491		1.7515	3.0796	2.5306	3.8112	2.6267	3.1626
H11	2.8142	2.1606	1.0988	2.1747	2.8031	2.8473	3.8525	2.5491	3.0908	1.7515		2.5306	3.0796	3.8112	3.1626	2.6267
H12	4.2218	2.7939	2.1704	1.1008	2.1693	4.8501	4.9344	2.6041	3.1383	3.0796	2.5306		1.7586	2.5105	3.0900	2.5363
H13	4.2218	2.7939	2.1704	1.1008	2.1693	4.8501	4.9344	3.1383	2.6041	2.5306	3.0796	1.7586		2.5105	2.5363	3.0900
H14	6.0754	4.7533	3.5247	2.1919	1.0972	6.3939	6.9694	4.9450	4.9450	3.8112	3.8112	2.5105	2.5105		1.7726	1.7726
H15	5.3227	4.2689	2.8391	2.1903	1.0981	5.3892	6.3298	4.8266	4.4952	2.6267	3.1626	3.0900	2.5363	1.7726		1.7714
H16	5.3227	4.2689	2.8391	2.1903	1.0981	5.3892	6.3298	4.4952	4.8266	3.1626	2.6267	2.5363	3.0900	1.7726	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.524	C1	C2	H8	106.691
C1	C2	H9	106.691	C2	C1	O6	125.370
C2	C1	H7	114.204	C2	C3	C4	113.126
C2	C3	H10	109.082	C2	C3	H11	109.082
C3	C2	H8	111.441	C3	C2	H9	111.441
C3	C4	C5	113.132	C3	C4	H12	109.348
C3	C4	H13	109.348	C4	C3	H10	109.795
C4	C3	H11	109.795	C4	C5	H14	111.363
C4	C5	H15	111.183	C4	C5	H16	111.183
C5	C4	H12	109.368	C5	C4	H13	109.368
O6	C1	H7	120.427	H8	C2	H9	104.301
H10	C3	H11	105.688	H12	C4	H13	106.031
H14	C5	H15	107.700	H14	C5	H16	107.700
H15	C5	H16	107.528

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: BLYP/cc-pVTZ

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	0.105
2	C	-0.147
3	C	-0.105
4	C	-0.125
5	C	-0.284
6	O	-0.234
7	H	0.042
8	H	0.089
9	H	0.089
10	H	0.082
11	H	0.082
12	H	0.072
13	H	0.072
14	H	0.089
15	H	0.086
16	H	0.086

	x	y	z	Total
	-2.571	0.028	0.000	2.571
CHELPG
AIM
ESP

	x	y	z
x	10.073	-0.653	0.000
y	-0.653	11.622	0.000
z	0.000	0.000	7.859

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)