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	hartrees
Energy at 0K	-50.256330
Energy at 298.15K	-50.266967
Nuclear repulsion energy	128.784831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	2984	59.00
2	A'	3027	2934	40.88
3	A'	3009	2917	28.37
4	A'	2995	2904	52.16
5	A'	2985	2894	20.50
6	A'	2864	2776	178.08
7	A'	1774	1720	164.54
8	A'	1520	1473	7.77
9	A'	1504	1458	0.71
10	A'	1495	1450	1.40
11	A'	1464	1419	17.35
12	A'	1419	1376	3.05
13	A'	1412	1369	9.27
14	A'	1405	1362	5.61
15	A'	1364	1322	14.85
16	A'	1275	1236	2.90
17	A'	1123	1089	9.92
18	A'	1053	1021	1.09
19	A'	1021	990	2.89
20	A'	904	876	0.17
21	A'	875	848	12.86
22	A'	677	656	12.50
23	A'	386	374	2.11
24	A'	284	275	4.17
25	A'	134	129	5.24
26	A"	3079	2984	118.86
27	A"	3065	2971	8.74
28	A"	3021	2929	11.54
29	A"	3009	2917	14.88
30	A"	1508	1462	7.26
31	A"	1329	1288	0.23
32	A"	1307	1267	0.14
33	A"	1231	1193	0.19
34	A"	1151	1115	0.22
35	A"	969	939	0.57
36	A"	847	821	0.04
37	A"	737	714	1.63
38	A"	661	641	3.08
39	A"	229	222	0.00
40	A"	171	165	1.24
41	A"	107	104	0.78
42	A"	66	64	2.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.854	-2.077	0.000
C2	-0.349	-1.140	0.000
C3	0.000	0.360	0.000
C4	-1.252	1.264	0.000
C5	-0.903	2.768	0.000
O6	2.020	-1.721	0.000
H7	0.600	-3.165	0.000
H8	-0.966	-1.412	0.874
H9	-0.966	-1.412	-0.874
H10	0.624	0.584	-0.877
H11	0.624	0.584	0.877
H12	-1.872	1.033	0.880
H13	-1.872	1.033	-0.880
H14	-1.808	3.389	0.000
H15	-0.312	3.038	-0.886
H16	-0.312	3.038	0.886

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5244	2.5818	3.9494	5.1535	1.2192	1.1176	2.1253	2.1253	2.8108	2.8108	4.2282	4.2282	6.0796	5.3206	5.3206
C2	1.5244		1.5399	2.5684	3.9472	2.4390	2.2365	1.1039	1.1039	2.1648	2.1648	2.7961	2.7961	4.7584	4.2715	4.2715
C3	2.5818	1.5399		1.5447	2.5719	2.8999	3.5757	2.1989	2.1989	1.0989	1.0989	2.1756	2.1756	3.5279	2.8385	2.8385
C4	3.9494	2.5684	1.5447		1.5439	4.4292	4.8012	2.8298	2.8298	2.1795	2.1795	1.1013	1.1013	2.1964	2.1946	2.1946
C5	5.1535	3.9472	2.5719	1.5439		5.3566	6.1207	4.2708	4.2708	2.8052	2.8052	2.1737	2.1737	1.0980	1.0987	1.0987
O6	1.2192	2.4390	2.8999	4.4292	5.3566		2.0253	3.1263	3.1263	2.8338	2.8338	4.8485	4.8485	6.3849	5.3735	5.3735
H7	1.1176	2.2365	3.5757	4.8012	6.1207	2.0253		2.5081	2.5081	3.8503	3.8503	4.9511	4.9511	6.9828	6.3326	6.3326
H8	2.1253	1.1039	2.1989	2.8298	4.2708	3.1263	2.5081		1.7486	3.0942	2.5511	2.6076	3.1430	4.9520	4.8301	4.4978
H9	2.1253	1.1039	2.1989	2.8298	4.2708	3.1263	2.5081	1.7486		2.5511	3.0942	3.1430	2.6076	4.9520	4.4978	4.8301
H10	2.8108	2.1648	1.0989	2.1795	2.8052	2.8338	3.8503	3.0942	2.5511		1.7533	3.0851	2.5359	3.8147	2.6268	3.1635
H11	2.8108	2.1648	1.0989	2.1795	2.8052	2.8338	3.8503	2.5511	3.0942	1.7533		2.5359	3.0851	3.8147	3.1635	2.6268
H12	4.2282	2.7961	2.1756	1.1013	2.1737	4.8485	4.9511	2.6076	3.1430	3.0851	2.5359		1.7608	2.5159	3.0944	2.5405
H13	4.2282	2.7961	2.1756	1.1013	2.1737	4.8485	4.9511	3.1430	2.6076	2.5359	3.0851	1.7608		2.5159	2.5405	3.0944
H14	6.0796	4.7584	3.5279	2.1964	1.0980	6.3849	6.9828	4.9520	4.9520	3.8147	3.8147	2.5159	2.5159		1.7739	1.7739
H15	5.3206	4.2715	2.8385	2.1946	1.0987	5.3735	6.3326	4.8301	4.4978	2.6268	3.1635	3.0944	2.5405	1.7739		1.7724
H16	5.3206	4.2715	2.8385	2.1946	1.0987	5.3735	6.3326	4.4978	4.8301	3.1635	2.6268	2.5405	3.0944	1.7739	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.817	C1	C2	H8	106.829
C1	C2	H9	106.829	C2	C1	O6	125.118
C2	C1	H7	114.794	C2	C3	C4	112.746
C2	C3	H10	109.097	C2	C3	H11	109.097
C3	C2	H8	111.489	C3	C2	H9	111.489
C3	C4	C5	112.759	C3	C4	H12	109.478
C3	C4	H13	109.478	C4	C3	H10	109.917
C4	C3	H11	109.917	C4	C5	H14	111.356
C4	C5	H15	111.175	C4	C5	H16	111.175
C5	C4	H12	109.380	C5	C4	H13	109.380
O6	C1	H7	120.088	H8	C2	H9	104.750
H10	C3	H11	105.828	H12	C4	H13	106.152
H14	C5	H15	107.711	H14	C5	H16	107.711
H15	C5	H16	107.532

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B3LYP/CEP-121G*

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	0.047
2	C	-0.267
3	C	-0.302
4	C	-0.232
5	C	-0.524
6	O	-0.253
7	H	0.105
8	H	0.171
9	H	0.171
10	H	0.158
11	H	0.158
12	H	0.142
13	H	0.142
14	H	0.170
15	H	0.158
16	H	0.158

	x	y	z	Total
	-2.714	-0.096	0.000	2.716
CHELPG
AIM
ESP

	x	y	z
x	9.536	-0.443	0.000
y	-0.443	10.675	0.000
z	0.000	0.000	7.537

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)