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	hartrees
Energy at 0K	-268.195682
Energy at 298.15K	-268.205773
Nuclear repulsion energy	223.980083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3371	3119	4.06
2	A'	3240	2998	8.97
3	A'	3227	2986	1.96
4	A'	3209	2969	3.91
5	A'	3202	2963	4.83
6	A'	2995	2771	76.34
7	A'	1762	1630	39.53
8	A'	1655	1531	2.48
9	A'	1637	1515	0.60
10	A'	1622	1501	1.89
11	A'	1600	1480	6.12
12	A'	1531	1416	0.27
13	A'	1482	1371	0.48
14	A'	1434	1327	2.16
15	A'	1414	1308	31.74
16	A'	1329	1229	0.03
17	A'	1172	1084	8.97
18	A'	1096	1014	0.97
19	A'	1070	990	2.79
20	A'	951	880	0.72
21	A'	879	814	12.59
22	A'	656	607	4.11
23	A'	390	361	0.86
24	A'	274	253	0.68
25	A'	126	116	1.39
26	A"	3374	3121	6.77
27	A"	3344	3094	7.22
28	A"	3325	3077	0.39
29	A"	3298	3051	0.90
30	A"	1645	1522	3.30
31	A"	1391	1287	0.01
32	A"	1369	1266	0.00
33	A"	1299	1202	0.07
34	A"	1167	1079	0.10
35	A"	996	921	0.79
36	A"	866	801	0.49
37	A"	773	715	3.37
38	A"	700	648	6.82
39	A"	216	200	0.00
40	A"	144	133	0.20
41	A"	98	91	0.52
42	A"	45	42	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.817	-2.143	0.000
C2	-0.421	-1.153	0.000
C3	0.000	0.360	0.000
C4	-1.244	1.326	0.000
C5	-0.823	2.838	0.000
O6	2.032	-1.795	0.000
H7	0.494	-3.238	0.000
H8	-1.044	-1.386	0.894
H9	-1.044	-1.386	-0.894
H10	0.628	0.563	-0.895
H11	0.628	0.563	0.895
H12	-1.869	1.118	0.896
H13	-1.869	1.118	-0.896
H14	-1.720	3.491	0.000
H15	-0.219	3.076	-0.898
H16	-0.219	3.076	0.898

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5855	2.6333	4.0353	5.2445	1.2641	1.1409	2.1996	2.1996	2.8563	2.8563	4.3189	4.3189	6.1787	5.3967	5.3967
C2	1.5855		1.5701	2.6118	4.0109	2.5358	2.2766	1.1149	1.1149	2.2008	2.2008	2.8381	2.8381	4.8215	4.3280	4.3280
C3	2.6333	1.5701		1.5748	2.6112	2.9622	3.6312	2.2225	2.2225	1.1119	1.1119	2.2069	2.2069	3.5718	2.8693	2.8693
C4	4.0353	2.6118	1.5748		1.5691	4.5248	4.8832	2.8629	2.8629	2.2107	2.2107	1.1123	1.1123	2.2161	2.2181	2.2181
C5	5.2445	4.0109	2.6112	1.5691		5.4424	6.2166	4.3234	4.3234	2.8433	2.8433	2.2036	2.2036	1.1089	1.1087	1.1087
O6	1.2641	2.5358	2.9622	4.5248	5.4424		2.1089	3.2300	3.2300	2.8863	2.8863	4.9506	4.9506	6.4819	5.4410	5.4410
H7	1.1409	2.2766	3.6312	4.8832	6.2166	2.1089		2.5677	2.5677	3.9063	3.9063	5.0352	5.0352	7.0828	6.4170	6.4170
H8	2.1996	1.1149	2.2225	2.8629	4.3234	3.2300	2.5677		1.7885	3.1299	2.5682	2.6362	3.1864	5.0038	4.8794	4.5382
H9	2.1996	1.1149	2.2225	2.8629	4.3234	3.2300	2.5677	1.7885		2.5682	3.1299	3.1864	2.6362	5.0038	4.5382	4.8794
H10	2.8563	2.2008	1.1119	2.2107	2.8433	2.8863	3.9063	3.1299	2.5682		1.7894	3.1227	2.5585	3.8583	2.6525	3.2016
H11	2.8563	2.2008	1.1119	2.2107	2.8433	2.8863	3.9063	2.5682	3.1299	1.7894		2.5585	3.1227	3.8583	3.2016	2.6525
H12	4.3189	2.8381	2.2069	1.1123	2.2036	4.9506	5.0352	2.6362	3.1864	3.1227	2.5585		1.7914	2.5407	3.1271	2.5613
H13	4.3189	2.8381	2.2069	1.1123	2.2036	4.9506	5.0352	3.1864	2.6362	2.5585	3.1227	1.7914		2.5407	2.5613	3.1271
H14	6.1787	4.8215	3.5718	2.2161	1.1089	6.4819	7.0828	5.0038	5.0038	3.8583	3.8583	2.5407	2.5407		1.7977	1.7977
H15	5.3967	4.3280	2.8693	2.2181	1.1087	5.4410	6.4170	4.8794	4.5382	2.6525	3.2016	3.1271	2.5613	1.7977		1.7966
H16	5.3967	4.3280	2.8693	2.2181	1.1087	5.4410	6.4170	4.5382	4.8794	3.2016	2.6525	2.5613	3.1271	1.7977	1.7966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.123	C1	C2	H8	107.808
C1	C2	H9	107.808	C2	C1	O6	125.338
C2	C1	H7	112.207	C2	C3	C4	112.300
C2	C3	H10	109.092	C2	C3	H11	109.092
C3	C2	H8	110.590	C3	C2	H9	110.590
C3	C4	C5	112.311	C3	C4	H12	109.218
C3	C4	H13	109.218	C4	C3	H10	109.533
C4	C3	H11	109.533	C4	C5	H14	110.512
C4	C5	H15	110.679	C4	C5	H16	110.679
C5	C4	H12	109.348	C5	C4	H13	109.348
O6	C1	H7	122.455	H8	C2	H9	106.655
H10	C3	H11	107.154	H12	C4	H13	107.268
H14	C5	H15	108.324	H14	C5	H16	108.324
H15	C5	H16	108.238

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: BLYP/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	0.079
2	C	-0.147
3	C	-0.126
4	C	-0.125
5	C	-0.212
6	O	-0.155
7	H	0.051
8	H	0.076
9	H	0.076
10	H	0.071
11	H	0.071
12	H	0.065
13	H	0.065
14	H	0.070
15	H	0.070
16	H	0.070

	x	y	z	Total
	-1.497	-0.073	0.000	1.498
CHELPG
AIM
ESP

	x	y	z
x	4.966	-0.340	0.000
y	-0.340	5.229	0.000
z	0.000	0.000	3.490

<r²>	263.242
(<r²>)^1/2	16.225

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)