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	hartrees
Energy at 0K	-271.640949
Energy at 298.15K	-271.651630
Nuclear repulsion energy	231.593320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3004	32.83
2	A'	3071	2932	31.25
3	A'	3060	2922	22.76
4	A'	3044	2907	25.24
5	A'	3034	2897	18.83
6	A'	2907	2776	156.27
7	A'	1857	1773	142.30
8	A'	1515	1447	5.75
9	A'	1500	1432	0.77
10	A'	1490	1423	1.46
11	A'	1455	1389	14.44
12	A'	1425	1361	12.58
13	A'	1419	1355	1.13
14	A'	1410	1346	6.56
15	A'	1366	1304	15.89
16	A'	1267	1210	2.90
17	A'	1142	1091	10.77
18	A'	1088	1038	0.60
19	A'	1052	1005	1.04
20	A'	929	887	1.71
21	A'	902	861	13.29
22	A'	694	662	12.99
23	A'	390	373	1.54
24	A'	281	268	4.64
25	A'	130	124	5.19
26	A"	3140	2998	49.76
27	A"	3118	2977	26.01
28	A"	3080	2941	6.59
29	A"	3065	2927	8.69
30	A"	1504	1436	6.95
31	A"	1323	1263	0.26
32	A"	1304	1245	0.06
33	A"	1231	1176	0.00
34	A"	1156	1104	0.03
35	A"	973	929	1.25
36	A"	850	811	0.13
37	A"	739	706	2.45
38	A"	666	636	3.61
39	A"	235	224	0.00
40	A"	185	177	0.86
41	A"	108	103	1.15
42	A"	56	54	1.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.801	-2.061	0.000
C2	-0.378	-1.130	0.000
C3	0.000	0.341	0.000
C4	-1.208	1.270	0.000
C5	-0.820	2.742	0.000
O6	1.954	-1.702	0.000
H7	0.546	-3.144	0.000
H8	-0.999	-1.389	0.869
H9	-0.999	-1.389	-0.869
H10	0.631	0.546	-0.871
H11	0.631	0.546	0.871
H12	-1.833	1.054	0.875
H13	-1.833	1.054	-0.875
H14	-1.700	3.389	0.000
H15	-0.223	2.991	-0.882
H16	-0.223	2.991	0.882

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5022	2.5324	3.8898	5.0690	1.2081	1.1125	2.1089	2.1089	2.7542	2.7542	4.1719	4.1719	5.9968	5.2301	5.2301
C2	1.5022		1.5187	2.5390	3.8966	2.4012	2.2164	1.0993	1.0993	2.1412	2.1412	2.7660	2.7660	4.7084	4.2171	4.2171
C3	2.5324	1.5187		1.5237	2.5367	2.8275	3.5281	2.1787	2.1787	1.0949	1.0949	2.1524	2.1524	3.4900	2.8018	2.8018
C4	3.8898	2.5390	1.5237		1.5223	4.3397	4.7499	2.8047	2.8047	2.1599	2.1599	1.0967	1.0967	2.1758	2.1707	2.1707
C5	5.0690	3.8966	2.5367	1.5223		5.2388	6.0424	4.2247	4.2247	2.7722	2.7722	2.1542	2.1542	1.0925	1.0936	1.0936
O6	1.2081	2.4012	2.8275	4.3397	5.2388		2.0154	3.0946	3.0946	2.7503	2.7503	4.7648	4.7648	6.2670	5.2485	5.2485
H7	1.1125	2.2164	3.5281	4.7499	6.0424	2.0154		2.4951	2.4951	3.7927	3.7927	4.9041	4.9041	6.9089	6.2462	6.2462
H8	2.1089	1.0993	2.1787	2.8047	4.2247	3.0946	2.4951		1.7379	3.0708	2.5303	2.5809	3.1149	4.9067	4.7804	4.4484
H9	2.1089	1.0993	2.1787	2.8047	4.2247	3.0946	2.4951	1.7379		2.5303	3.0708	3.1149	2.5809	4.9067	4.4484	4.7804
H10	2.7542	2.1412	1.0949	2.1599	2.7722	2.7503	3.7927	3.0708	2.5303		1.7418	3.0623	2.5157	3.7783	2.5901	3.1272
H11	2.7542	2.1412	1.0949	2.1599	2.7722	2.7503	3.7927	2.5303	3.0708	1.7418		2.5157	3.0623	3.7783	3.1272	2.5901
H12	4.1719	2.7660	2.1524	1.0967	2.1542	4.7648	4.9041	2.5809	3.1149	3.0623	2.5157		1.7503	2.4976	3.0711	2.5191
H13	4.1719	2.7660	2.1524	1.0967	2.1542	4.7648	4.9041	3.1149	2.5809	2.5157	3.0623	1.7503		2.4976	2.5191	3.0711
H14	5.9968	4.7084	3.4900	2.1758	1.0925	6.2670	6.9089	4.9067	4.9067	3.7783	3.7783	2.4976	2.4976		1.7655	1.7655
H15	5.2301	4.2171	2.8018	2.1707	1.0936	5.2485	6.2462	4.7804	4.4484	2.5901	3.1272	3.0711	2.5191	1.7655		1.7630
H16	5.2301	4.2171	2.8018	2.1707	1.0936	5.2485	6.2462	4.4484	4.7804	3.1272	2.5901	2.5191	3.0711	1.7655	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.923	C1	C2	H8	107.303
C1	C2	H9	107.303	C2	C1	O6	124.385
C2	C1	H7	115.105	C2	C3	C4	113.139
C2	C3	H10	108.944	C2	C3	H11	108.944
C3	C2	H8	111.649	C3	C2	H9	111.649
C3	C4	C5	112.771	C3	C4	H12	109.370
C3	C4	H13	109.370	C4	C3	H10	110.061
C4	C3	H11	110.061	C4	C5	H14	111.584
C4	C5	H15	111.098	C4	C5	H16	111.098
C5	C4	H12	109.607	C5	C4	H13	109.607
O6	C1	H7	120.510	H8	C2	H9	104.447
H10	C3	H11	105.392	H12	C4	H13	105.883
H14	C5	H15	107.723	H14	C5	H16	107.723
H15	C5	H16	107.425

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B1B95/6-31G**

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	0.284
2	C	-0.313
3	C	-0.206
4	C	-0.226
5	C	-0.362
6	O	-0.391
7	H	0.080
8	H	0.142
9	H	0.142
10	H	0.131
11	H	0.131
12	H	0.112
13	H	0.112
14	H	0.119
15	H	0.122
16	H	0.122

	x	y	z	Total
	-2.539	-0.092	0.000	2.541
CHELPG
AIM
ESP

	x	y	z
x	8.574	-0.449	0.000
y	-0.449	9.589	0.000
z	0.000	0.000	6.713

<r²>	249.067
(<r²>)^1/2	15.782

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)