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	hartrees
Energy at 0K	-270.146714
Energy at 298.15K	-270.157348
Nuclear repulsion energy	227.894973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3031	3015	38.80
2	A'	2984	2967	29.82
3	A'	2969	2953	20.04
4	A'	2956	2939	20.31
5	A'	2939	2922	16.13
6	A'	2772	2757	191.03
7	A'	1663	1654	71.09
8	A'	1537	1528	5.66
9	A'	1520	1512	2.18
10	A'	1508	1500	1.09
11	A'	1467	1459	19.84
12	A'	1424	1416	2.42
13	A'	1398	1390	5.18
14	A'	1359	1352	2.32
15	A'	1338	1331	9.89
16	A'	1268	1261	12.38
17	A'	1109	1103	14.71
18	A'	1019	1014	2.32
19	A'	984	979	2.45
20	A'	897	892	0.43
21	A'	848	843	18.38
22	A'	671	667	6.91
23	A'	387	385	2.33
24	A'	287	286	4.22
25	A'	137	136	4.63
26	A"	3035	3018	77.61
27	A"	3018	3001	3.90
28	A"	2979	2963	4.08
29	A"	2959	2943	6.64
30	A"	1531	1522	7.09
31	A"	1331	1324	0.18
32	A"	1312	1305	0.00
33	A"	1237	1230	0.00
34	A"	1148	1142	0.35
35	A"	983	978	0.90
36	A"	858	853	0.48
37	A"	746	742	2.21
38	A"	675	671	6.36
39	A"	234	233	0.00
40	A"	190	189	0.29
41	A"	106	106	1.02
42	A"	40	40	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.773	-2.105	0.000
C2	-0.426	-1.155	0.000
C3	0.000	0.334	0.000
C4	-1.211	1.310	0.000
C5	-0.758	2.798	0.000
O6	1.960	-1.738	0.000
H7	0.485	-3.188	0.000
H8	-1.050	-1.394	0.886
H9	-1.050	-1.394	-0.886
H10	0.632	0.524	-0.885
H11	0.632	0.524	0.885
H12	-1.838	1.114	0.890
H13	-1.838	1.114	-0.890
H14	-1.628	3.477	0.000
H15	-0.148	3.016	-0.893
H16	-0.148	3.016	0.893

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5295	2.5587	3.9494	5.1369	1.2428	1.1201	2.1475	2.1475	2.7779	2.7779	4.2394	4.2394	6.0762	5.2797	5.2797
C2	1.5295		1.5490	2.5871	3.9675	2.4563	2.2272	1.1091	1.1091	2.1732	2.1732	2.8171	2.8171	4.7854	4.2752	4.2752
C3	2.5587	1.5490		1.5552	2.5782	2.8523	3.5549	2.2070	2.2070	1.1039	1.1039	2.1857	2.1857	3.5392	2.8310	2.8310
C4	3.9494	2.5871	1.5552		1.5558	4.3984	4.8066	2.8495	2.8495	2.1899	2.1899	1.1057	1.1057	2.2066	2.1999	2.1999
C5	5.1369	3.9675	2.5782	1.5558		5.2884	6.1136	4.2944	4.2944	2.8082	2.8082	2.1890	2.1890	1.1029	1.1035	1.1035
O6	1.2428	2.4563	2.8523	4.3984	5.2884		2.0682	3.1563	3.1563	2.7688	2.7688	4.8323	4.8323	6.3297	5.2770	5.2770
H7	1.1201	2.2272	3.5549	4.8066	6.1136	2.0682		2.5214	2.5214	3.8187	3.8187	4.9693	4.9693	6.9912	6.2998	6.2998
H8	2.1475	1.1091	2.2070	2.8495	4.2944	3.1563	2.5214		1.7711	3.1049	2.5506	2.6291	3.1724	4.9840	4.8400	4.5012
H9	2.1475	1.1091	2.2070	2.8495	4.2944	3.1563	2.5214	1.7711		2.5506	3.1049	3.1724	2.6291	4.9840	4.5012	4.8400
H10	2.7779	2.1732	1.1039	2.1899	2.8082	2.7688	3.8187	3.1049	2.5506		1.7702	3.0977	2.5387	3.8217	2.6113	3.1594
H11	2.7779	2.1732	1.1039	2.1899	2.8082	2.7688	3.8187	2.5506	3.1049	1.7702		2.5387	3.0977	3.8217	3.1594	2.6113
H12	4.2394	2.8171	2.1857	1.1057	2.1890	4.8323	4.9693	2.6291	3.1724	3.0977	2.5387		1.7798	2.5330	3.1065	2.5437
H13	4.2394	2.8171	2.1857	1.1057	2.1890	4.8323	4.9693	3.1724	2.6291	2.5387	3.0977	1.7798		2.5330	2.5437	3.1065
H14	6.0762	4.7854	3.5392	2.2066	1.1029	6.3297	6.9912	4.9840	4.9840	3.8217	3.8217	2.5330	2.5330		1.7885	1.7885
H15	5.2797	4.2752	2.8310	2.1999	1.1035	5.2770	6.2998	4.8400	4.5012	2.6113	3.1594	3.1065	2.5437	1.7885		1.7868
H16	5.2797	4.2752	2.8310	2.1999	1.1035	5.2770	6.2998	4.5012	4.8400	3.1594	2.6113	2.5437	3.1065	1.7885	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.427	C1	C2	H8	107.893
C1	C2	H9	107.893	C2	C1	O6	124.427
C2	C1	H7	113.500	C2	C3	C4	112.901
C2	C3	H10	108.847	C2	C3	H11	108.847
C3	C2	H8	111.182	C3	C2	H9	111.182
C3	C4	C5	111.943	C3	C4	H12	109.290
C3	C4	H13	109.290	C4	C3	H10	109.720
C4	C3	H11	109.720	C4	C5	H14	111.047
C4	C5	H15	110.481	C4	C5	H16	110.481
C5	C4	H12	109.507	C5	C4	H13	109.507
O6	C1	H7	122.074	H8	C2	H9	105.972
H10	C3	H11	106.602	H12	C4	H13	107.186
H14	C5	H15	108.312	H14	C5	H16	108.312
H15	C5	H16	108.116

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: BLYP/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	0.243
2	C	-0.453
3	C	-0.320
4	C	-0.350
5	C	-0.516
6	O	-0.380
7	H	0.137
8	H	0.201
9	H	0.201
10	H	0.186
11	H	0.186
12	H	0.170
13	H	0.170
14	H	0.173
15	H	0.176
16	H	0.176

	x	y	z	Total
	-2.257	-0.064	0.000	2.258
CHELPG
AIM
ESP

	x	y	z
x	8.165	-0.441	0.000
y	-0.441	9.269	0.000
z	0.000	0.000	6.287

<r²>	255.371
(<r²>)^1/2	15.980

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)