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	hartrees
Energy at 0K	-270.143361
Energy at 298.15K	-270.154299
HF Energy	-270.143361
Nuclear repulsion energy	230.829128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	2974	21.87
2	A'	3080	2918	23.65
3	A'	3068	2906	14.61
4	A'	3065	2903	10.32
5	A'	3051	2890	9.83
6	A'	3017	2858	109.78
7	A'	1782	1688	78.80
8	A'	1568	1485	8.59
9	A'	1552	1470	5.72
10	A'	1542	1460	1.10
11	A'	1513	1433	18.83
12	A'	1465	1387	6.62
13	A'	1452	1375	7.57
14	A'	1410	1336	1.80
15	A'	1388	1315	12.96
16	A'	1315	1246	20.18
17	A'	1155	1094	18.46
18	A'	1084	1026	1.17
19	A'	1046	990	0.98
20	A'	940	890	0.09
21	A'	910	862	13.18
22	A'	704	667	12.41
23	A'	407	385	2.22
24	A'	309	293	5.96
25	A'	147	139	5.34
26	A"	3137	2971	38.94
27	A"	3121	2956	8.27
28	A"	3100	2937	0.94
29	A"	3081	2918	3.13
30	A"	1568	1485	10.18
31	A"	1362	1290	0.17
32	A"	1350	1279	0.03
33	A"	1273	1206	0.01
34	A"	1192	1129	0.37
35	A"	1020	966	0.91
36	A"	891	844	1.05
37	A"	767	726	1.05
38	A"	710	673	8.84
39	A"	250	237	0.05
40	A"	217	205	1.40
41	A"	119	112	1.07
42	A"	60	57	1.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.779	-2.071	0.000
C2	-0.423	-1.152	0.000
C3	0.000	0.322	0.000
C4	-1.208	1.276	0.000
C5	-0.758	2.749	0.000
O6	1.939	-1.668	0.000
H7	0.545	-3.149	0.000
H8	-1.039	-1.387	0.881
H9	-1.039	-1.387	-0.881
H10	0.627	0.514	-0.879
H11	0.627	0.514	0.879
H12	-1.827	1.077	0.884
H13	-1.827	1.077	-0.884
H14	-1.618	3.426	0.000
H15	-0.151	2.962	-0.887
H16	-0.151	2.962	0.887

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5133	2.5163	3.8920	5.0595	1.2279	1.1031	2.1329	2.1329	2.7343	2.7343	4.1812	4.1812	5.9967	5.1943	5.1943
C2	1.5133		1.5335	2.5515	3.9158	2.4181	2.2188	1.0999	1.0999	2.1567	2.1567	2.7785	2.7785	4.7313	4.2173	4.2173
C3	2.5163	1.5335		1.5390	2.5432	2.7785	3.5130	2.1848	2.1848	1.0965	1.0965	2.1657	2.1657	3.5004	2.7891	2.7891
C4	3.8920	2.5515	1.5390		1.5406	4.3091	4.7588	2.8094	2.8094	2.1723	2.1723	1.0975	1.0975	2.1889	2.1782	2.1782
C5	5.0595	3.9158	2.5432	1.5406		5.1759	6.0403	4.2380	4.2380	2.7728	2.7728	2.1730	2.1730	1.0939	1.0952	1.0952
O6	1.2279	2.4181	2.7785	4.3091	5.1759		2.0339	3.1182	3.1182	2.6934	2.6934	4.7436	4.7436	6.2130	5.1569	5.1569
H7	1.1031	2.2188	3.5130	4.7588	6.0403	2.0339		2.5275	2.5275	3.7675	3.7675	4.9256	4.9256	6.9211	6.2137	6.2137
H8	2.1329	1.0999	2.1848	2.8094	4.2380	3.1182	2.5275		1.7619	3.0795	2.5273	2.5864	3.1310	4.9265	4.7771	4.4381
H9	2.1329	1.0999	2.1848	2.8094	4.2380	3.1182	2.5275	1.7619		2.5273	3.0795	3.1310	2.5864	4.9265	4.4381	4.7771
H10	2.7343	2.1567	1.0965	2.1723	2.7728	2.6934	3.7675	3.0795	2.5273		1.7572	3.0737	2.5184	3.7805	2.5688	3.1168
H11	2.7343	2.1567	1.0965	2.1723	2.7728	2.6934	3.7675	2.5273	3.0795	1.7572		2.5184	3.0737	3.7805	3.1168	2.5688
H12	4.1812	2.7785	2.1657	1.0975	2.1730	4.7436	4.9256	2.5864	3.1310	3.0737	2.5184		1.7672	2.5185	3.0817	2.5225
H13	4.1812	2.7785	2.1657	1.0975	2.1730	4.7436	4.9256	3.1310	2.5864	2.5184	3.0737	1.7672		2.5185	2.5225	3.0817
H14	5.9967	4.7313	3.5004	2.1889	1.0939	6.2130	6.9211	4.9265	4.9265	3.7805	3.7805	2.5185	2.5185		1.7754	1.7754
H15	5.1943	4.2173	2.7891	2.1782	1.0952	5.1569	6.2137	4.7771	4.4381	2.5688	3.1168	3.0817	2.5225	1.7754		1.7732
H16	5.1943	4.2173	2.7891	2.1782	1.0952	5.1569	6.2137	4.4381	4.7771	3.1168	2.5688	2.5225	3.0817	1.7754	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.358	C1	C2	H8	108.374
C1	C2	H9	108.374	C2	C1	O6	123.470
C2	C1	H7	115.102	C2	C3	C4	112.285
C2	C3	H10	109.047	C2	C3	H11	109.047
C3	C2	H8	111.057	C3	C2	H9	111.057
C3	C4	C5	111.348	C3	C4	H12	109.311
C3	C4	H13	109.311	C4	C3	H10	109.892
C4	C3	H11	109.892	C4	C5	H14	111.238
C4	C5	H15	110.319	C4	C5	H16	110.319
C5	C4	H12	109.769	C5	C4	H13	109.769
O6	C1	H7	121.429	H8	C2	H9	106.440
H10	C3	H11	106.504	H12	C4	H13	107.239
H14	C5	H15	108.389	H14	C5	H16	108.389
H15	C5	H16	108.097

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: M06-2X/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	0.265
2	C	-0.525
3	C	-0.366
4	C	-0.409
5	C	-0.568
6	O	-0.428
7	H	0.176
8	H	0.227
9	H	0.227
10	H	0.212
11	H	0.212
12	H	0.194
13	H	0.194
14	H	0.196
15	H	0.196
16	H	0.196

	x	y	z	Total
	-2.490	-0.307	0.000	2.508
CHELPG
AIM
ESP

	x	y	z
x	7.783	-0.295	0.000
y	-0.295	8.579	0.000
z	0.000	0.000	6.076

<r²>	248.024
(<r²>)^1/2	15.749

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)