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	hartrees
Energy at 0K	-271.503582
Energy at 298.15K	-271.514327
HF Energy	-271.503582
Nuclear repulsion energy	240.488274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3021	19.88
2	A	3141	3011	26.75
3	A	3133	3003	38.63
4	A	3125	2995	40.94
5	A	3076	2948	20.93
6	A	3068	2940	15.39
7	A	3053	2926	25.74
8	A	3039	2913	33.07
9	A	3000	2875	19.39
10	A	2885	2765	135.21
11	A	1854	1777	189.37
12	A	1524	1461	4.94
13	A	1516	1453	14.62
14	A	1512	1449	8.91
15	A	1507	1444	11.60
16	A	1494	1432	0.20
17	A	1440	1380	11.16
18	A	1427	1367	4.97
19	A	1417	1358	4.70
20	A	1385	1327	3.76
21	A	1369	1313	2.34
22	A	1321	1266	3.22
23	A	1279	1226	0.90
24	A	1201	1151	2.16
25	A	1179	1130	3.35
26	A	1129	1082	2.63
27	A	1063	1019	0.11
28	A	1027	985	12.80
29	A	982	942	9.25
30	A	946	906	8.27
31	A	918	880	15.12
32	A	801	768	6.88
33	A	783	751	3.02
34	A	665	637	7.54
35	A	406	389	0.98
36	A	392	376	0.68
37	A	291	279	5.20
38	A	265	254	0.43
39	A	232	222	2.77
40	A	193	185	0.48
41	A	96	92	2.78
42	A	77	74	3.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.369	-0.696	0.205
C2	-0.086	0.077	0.391
C3	1.054	-0.681	-0.305
C4	2.440	-0.143	0.017
C5	-0.232	1.522	-0.052
O6	-2.392	-0.252	-0.239
H7	-1.311	-1.766	0.516
H8	0.117	0.038	1.475
H9	1.006	-1.740	-0.018
H10	0.887	-0.653	-1.389
H11	3.215	-0.751	-0.458
H12	2.573	0.884	-0.333
H13	2.629	-0.152	1.096
H14	-0.388	1.582	-1.133
H15	-1.097	1.990	0.422
H16	0.653	2.109	0.199

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5095	2.4761	3.8536	2.5056	1.2007	1.1153	2.0877	2.6034	2.7624	4.6318	4.2807	4.1315	2.8183	2.7090	3.4585
C2	1.5095		1.5359	2.5631	1.5181	2.4130	2.2170	1.1035	2.1588	2.1556	3.5074	2.8713	2.8141	2.1627	2.1640	2.1710
C3	2.4761	1.5359		1.5213	2.5640	3.4735	2.7288	2.1361	1.0975	1.0972	2.1673	2.1809	2.1725	2.8090	3.5063	2.8641
C4	3.8536	2.5631	1.5213		3.1496	4.8402	4.1181	2.7488	2.1466	2.1562	1.0933	1.0930	1.0949	3.5070	4.1506	2.8810
C5	2.5056	1.5181	2.5640	3.1496		2.8008	3.5067	2.1571	3.4890	2.7878	4.1491	2.8910	3.5080	1.0937	1.0917	1.0921
O6	1.2007	2.4130	3.4735	4.8402	2.8008		2.0074	3.0520	3.7159	3.4978	5.6334	5.0940	5.1960	2.8596	2.6724	3.8783
H7	1.1153	2.2170	2.7288	4.1181	3.5067	2.0074		2.4930	2.3783	3.1144	4.7401	4.7782	4.2972	3.8445	3.7635	4.3566
H8	2.0877	1.1035	2.1361	2.7488	2.1571	3.0520	2.4930		2.4861	3.0448	3.7359	3.1650	2.5476	3.0720	2.5278	2.4909
H9	2.6034	2.1588	1.0975	2.1466	3.4890	3.7159	2.3783	2.4861		1.7531	2.4600	3.0720	2.5286	3.7711	4.3045	3.8714
H10	2.7624	2.1556	1.0972	2.1562	2.7878	3.4978	3.1144	3.0448	1.7531		2.5090	2.5135	3.0751	2.5864	3.7690	3.1950
H11	4.6318	3.5074	2.1673	1.0933	4.1491	5.6334	4.7401	3.7359	2.4600	2.5090		1.7602	1.7651	4.3452	5.1847	3.8955
H12	4.2807	2.8713	2.1809	1.0930	2.8910	5.0940	4.7782	3.1650	3.0720	2.5135	1.7602		1.7660	3.1458	3.9071	2.3393
H13	4.1315	2.8141	2.1725	1.0949	3.5080	5.1960	4.2972	2.5476	2.5286	3.0751	1.7651	1.7660		4.1324	4.3503	3.1340
H14	2.8183	2.1627	2.8090	3.5070	1.0937	2.8596	3.8445	3.0720	3.7711	2.5864	4.3452	3.1458	4.1324		1.7571	1.7710
H15	2.7090	2.1640	3.5063	4.1506	1.0917	2.6724	3.7635	2.5278	4.3045	3.7690	5.1847	3.9071	4.3503	1.7571		1.7685
H16	3.4585	2.1710	2.8641	2.8810	1.0921	3.8783	4.3566	2.4909	3.8714	3.1950	3.8955	2.3393	3.1340	1.7710	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.792	C1	C2	C5	111.703
C1	C2	H8	104.999	C2	C1	O6	125.448
C2	C1	H7	114.430	C2	C3	C4	113.940
C2	C3	H9	108.987	C2	C3	H10	108.755
C2	C5	H14	110.751	C2	C5	H15	110.979
C2	C5	H16	111.513	C3	C2	C5	114.188
C3	C2	H8	106.921	C3	C4	H11	110.916
C3	C4	H12	112.035	C3	C4	H13	111.238
C4	C3	H9	109.034	C4	C3	H10	109.801
C5	C2	H8	109.731	O6	C1	H7	120.122
H9	C3	H10	106.021	H11	C4	H12	107.246
H11	C4	H13	107.544	H12	C4	H13	107.645
H14	C5	H15	107.036	H14	C5	H16	108.238
H15	C5	H16	108.158

All results from a given calculation for C₅H₁₀O (2-methylbutyraldehyde)

using model chemistry: PBE1PBE/6-311G*

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	0.145
2	C	-0.351
3	C	-0.452
4	C	-0.663
5	C	-0.652
6	O	-0.283
7	H	0.165
8	H	0.235
9	H	0.227
10	H	0.233
11	H	0.233
12	H	0.234
13	H	0.224
14	H	0.231
15	H	0.243
16	H	0.231

	x	y	z	Total
	2.550	-0.494	0.811	2.721
CHELPG
AIM
ESP

	x	y	z
x	9.930	-0.262	0.266
y	-0.262	8.666	-0.256
z	0.266	-0.256	7.318

<r²>	202.843
(<r²>)^1/2	14.242

All results from a given calculation for C5H10O (2-methylbutyraldehyde)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for C₅H₁₀O (2-methylbutyraldehyde)