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	hartrees
Energy at 0K	-271.632710
Energy at 298.15K	-271.643576
HF Energy	-271.632710
Nuclear repulsion energy	231.521313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	2997	30.00
2	A'	3088	2924	35.41
3	A'	3083	2919	13.72
4	A'	3065	2902	19.95
5	A'	3058	2896	16.65
6	A'	2981	2823	138.13
7	A'	1891	1790	145.29
8	A'	1538	1457	5.66
9	A'	1523	1442	0.98
10	A'	1513	1433	1.45
11	A'	1485	1407	12.99
12	A'	1446	1369	7.28
13	A'	1441	1365	6.24
14	A'	1434	1358	8.64
15	A'	1389	1315	13.89
16	A'	1287	1219	3.44
17	A'	1155	1094	10.93
18	A'	1097	1039	0.89
19	A'	1064	1008	1.13
20	A'	940	890	1.43
21	A'	917	868	11.02
22	A'	699	662	14.67
23	A'	402	380	1.75
24	A'	299	283	4.91
25	A'	141	133	5.16
26	A"	3156	2989	46.70
27	A"	3132	2966	24.26
28	A"	3098	2934	5.24
29	A"	3089	2925	7.50
30	A"	1534	1452	7.28
31	A"	1337	1266	0.26
32	A"	1324	1253	0.07
33	A"	1250	1184	0.01
34	A"	1174	1112	0.03
35	A"	988	935	0.98
36	A"	867	821	0.11
37	A"	751	711	1.53
38	A"	685	649	3.26
39	A"	259	245	0.02
40	A"	196	185	1.43
41	A"	116	110	0.67
42	A"	81	76	2.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.830	-2.052	0.000
C2	-0.370	-1.136	0.000
C3	0.000	0.342	0.000
C4	-1.227	1.251	0.000
C5	-0.851	2.731	0.000
O6	1.973	-1.672	0.000
H7	0.590	-3.139	0.000
H8	-0.985	-1.395	0.874
H9	-0.985	-1.395	-0.874
H10	0.624	0.557	-0.876
H11	0.624	0.557	0.876
H12	-1.846	1.027	0.879
H13	-1.846	1.027	-0.879
H14	-1.740	3.368	0.000
H15	-0.255	2.982	-0.884
H16	-0.255	2.982	0.884

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5097	2.5335	3.8909	5.0693	1.2042	1.1128	2.1190	2.1190	2.7595	2.7595	4.1729	4.1729	5.9982	5.2248	5.2248
C2	1.5097		1.5230	2.5356	3.8961	2.4032	2.2213	1.1000	1.1000	2.1490	2.1490	2.7620	2.7620	4.7072	4.2129	4.2129
C3	2.5335	1.5230		1.5271	2.5359	2.8192	3.5302	2.1795	2.1795	1.0966	1.0966	2.1562	2.1562	3.4906	2.7959	2.7959
C4	3.8909	2.5356	1.5271		1.5272	4.3339	4.7508	2.7967	2.7967	2.1621	2.1621	1.0977	1.0977	2.1784	2.1733	2.1733
C5	5.0693	3.8961	2.5359	1.5272		5.2304	6.0437	4.2192	4.2192	2.7690	2.7690	2.1597	2.1597	1.0939	1.0950	1.0950
O6	1.2042	2.4032	2.8192	4.3339	5.2304		2.0152	3.0967	3.0967	2.7486	2.7486	4.7581	4.7581	6.2598	5.2351	5.2351
H7	1.1128	2.2213	3.5302	4.7508	6.0437	2.0152		2.5075	2.5075	3.7979	3.7979	4.9053	4.9053	6.9112	6.2416	6.2416
H8	2.1190	1.1000	2.1795	2.7967	4.2192	3.0967	2.5075		1.7487	3.0756	2.5290	2.5704	3.1114	4.9007	4.7728	4.4370
H9	2.1190	1.1000	2.1795	2.7967	4.2192	3.0967	2.5075	1.7487		2.5290	3.0756	3.1114	2.5704	4.9007	4.4370	4.7728
H10	2.7595	2.1490	1.0966	2.1621	2.7690	2.7486	3.7979	3.0756	2.5290		1.7519	3.0658	2.5138	3.7758	2.5796	3.1229
H11	2.7595	2.1490	1.0966	2.1621	2.7690	2.7486	3.7979	2.5290	3.0756	1.7519		2.5138	3.0658	3.7758	3.1229	2.5796
H12	4.1729	2.7620	2.1562	1.0977	2.1597	4.7581	4.9053	2.5704	3.1114	3.0658	2.5138		1.7579	2.5024	3.0754	2.5198
H13	4.1729	2.7620	2.1562	1.0977	2.1597	4.7581	4.9053	3.1114	2.5704	2.5138	3.0658	1.7579		2.5024	2.5198	3.0754
H14	5.9982	4.7072	3.4906	2.1784	1.0939	6.2598	6.9112	4.9007	4.9007	3.7758	3.7758	2.5024	2.5024		1.7704	1.7704
H15	5.2248	4.2129	2.7959	2.1733	1.0950	5.2351	6.2416	4.7728	4.4370	2.5796	3.1229	3.0754	2.5198	1.7704		1.7683
H16	5.2248	4.2129	2.7959	2.1733	1.0950	5.2351	6.2416	4.4370	4.7728	3.1229	2.5796	2.5198	3.0754	1.7704	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.317	C1	C2	H8	107.542
C1	C2	H9	107.542	C2	C1	O6	124.248
C2	C1	H7	114.942	C2	C3	C4	112.469
C2	C3	H10	109.160	C2	C3	H11	109.160
C3	C2	H8	111.366	C3	C2	H9	111.366
C3	C4	C5	112.250	C3	C4	H12	109.370
C3	C4	H13	109.370	C4	C3	H10	109.905
C4	C3	H11	109.905	C4	C5	H14	111.349
C4	C5	H15	110.873	C4	C5	H16	110.873
C5	C4	H12	109.642	C5	C4	H13	109.642
O6	C1	H7	120.810	H8	C2	H9	105.285
H10	C3	H11	106.031	H12	C4	H13	106.396
H14	C5	H15	107.957	H14	C5	H16	107.957
H15	C5	H16	107.686

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: M06-2X/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	0.252
2	C	-0.399
3	C	-0.280
4	C	-0.294
5	C	-0.479
6	O	-0.394
7	H	0.127
8	H	0.179
9	H	0.179
10	H	0.167
11	H	0.167
12	H	0.148
13	H	0.148
14	H	0.161
15	H	0.160
16	H	0.160

	x	y	z	Total
	-2.530	-0.195	0.000	2.537
CHELPG
AIM
ESP

	x	y	z
x	8.424	-0.385	0.000
y	-0.385	9.247	0.000
z	0.000	0.000	6.648

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)