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	hartrees
Energy at 0K	-271.526504
Energy at 298.15K	-271.537251
HF Energy	-271.526504
Nuclear repulsion energy	240.498803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3022	20.34
2	A	3138	3011	27.95
3	A	3131	3004	39.69
4	A	3123	2996	42.20
5	A	3073	2949	21.82
6	A	3065	2942	15.87
7	A	3051	2928	26.36
8	A	3036	2913	33.98
9	A	2996	2875	20.10
10	A	2881	2764	137.31
11	A	1850	1776	189.72
12	A	1524	1463	4.93
13	A	1516	1455	14.56
14	A	1512	1451	8.80
15	A	1507	1446	11.49
16	A	1495	1434	0.21
17	A	1440	1382	11.26
18	A	1427	1369	4.77
19	A	1417	1360	4.64
20	A	1385	1329	3.99
21	A	1369	1314	2.18
22	A	1321	1268	3.21
23	A	1280	1228	0.89
24	A	1200	1152	2.11
25	A	1178	1131	3.38
26	A	1128	1083	2.71
27	A	1062	1019	0.08
28	A	1027	985	12.75
29	A	983	943	9.21
30	A	946	907	7.64
31	A	917	880	15.82
32	A	801	768	6.89
33	A	784	752	2.93
34	A	665	638	7.54
35	A	407	391	0.98
36	A	392	376	0.67
37	A	290	279	5.27
38	A	265	255	0.41
39	A	232	223	2.76
40	A	194	186	0.46
41	A	96	92	2.80
42	A	78	74	3.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.369	-0.696	0.205
C2	-0.086	0.077	0.391
C3	1.054	-0.682	-0.304
C4	2.440	-0.143	0.017
C5	-0.231	1.522	-0.052
O6	-2.391	-0.251	-0.240
H7	-1.313	-1.765	0.517
H8	0.117	0.038	1.475
H9	1.006	-1.740	-0.017
H10	0.886	-0.655	-1.388
H11	3.215	-0.750	-0.458
H12	2.572	0.883	-0.336
H13	2.629	-0.150	1.095
H14	-0.387	1.582	-1.132
H15	-1.095	1.991	0.422
H16	0.655	2.108	0.199

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5094	2.4763	3.8538	2.5056	1.2007	1.1152	2.0879	2.6044	2.7617	4.6322	4.2802	4.1318	2.8181	2.7093	3.4584
C2	1.5094		1.5361	2.5630	1.5181	2.4128	2.2168	1.1034	2.1590	2.1556	3.5074	2.8713	2.8135	2.1626	2.1641	2.1709
C3	2.4763	1.5361		1.5214	2.5638	3.4731	2.7294	2.1362	1.0974	1.0971	2.1674	2.1809	2.1724	2.8085	3.5063	2.8637
C4	3.8538	2.5630	1.5214		3.1481	4.8395	4.1191	2.7491	2.1468	2.1563	1.0931	1.0928	1.0947	3.5049	4.1492	2.8789
C5	2.5056	1.5181	2.5638	3.1481		2.8006	3.5066	2.1573	3.4890	2.7881	4.1478	2.8892	3.5055	1.0936	1.0915	1.0920
O6	1.2007	2.4128	3.4731	4.8395	2.8006		2.0075	3.0525	3.7167	3.4963	5.6329	5.0924	5.1956	2.8588	2.6727	3.8780
H7	1.1152	2.2168	2.7294	4.1191	3.5066	2.0075		2.4928	2.3799	3.1139	4.7415	4.7786	4.2987	3.8444	3.7635	4.3563
H8	2.0879	1.1034	2.1362	2.7491	2.1573	3.0525	2.4928		2.4857	3.0447	3.7359	3.1659	2.5474	3.0719	2.5283	2.4909
H9	2.6044	2.1590	1.0974	2.1468	3.4890	3.7167	2.3799	2.4857		1.7529	2.4602	3.0719	2.5290	3.7711	4.3048	3.8708
H10	2.7617	2.1556	1.0971	2.1563	2.7881	3.4963	3.1139	3.0447	1.7529		2.5095	2.5132	3.0750	2.5864	3.7690	3.1954
H11	4.6322	3.5074	2.1674	1.0931	4.1478	5.6329	4.7415	3.7359	2.4602	2.5095		1.7599	1.7649	4.3436	5.1836	3.8936
H12	4.2802	2.8713	2.1809	1.0928	2.8892	5.0924	4.7786	3.1659	3.0719	2.5132	1.7599		1.7657	3.1428	3.9054	2.3374
H13	4.1318	2.8135	2.1724	1.0947	3.5055	5.1956	4.2987	2.5474	2.5290	3.0750	1.7649	1.7657		4.1295	4.3480	3.1304
H14	2.8181	2.1626	2.8085	3.5049	1.0936	2.8588	3.8444	3.0719	3.7711	2.5864	4.3436	3.1428	4.1295		1.7569	1.7708
H15	2.7093	2.1641	3.5063	4.1492	1.0915	2.6727	3.7635	2.5283	4.3048	3.7690	5.1836	3.9054	4.3480	1.7569		1.7683
H16	3.4584	2.1709	2.8637	2.8789	1.0920	3.8780	4.3563	2.4909	3.8708	3.1954	3.8936	2.3374	3.1304	1.7708	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.798	C1	C2	C5	111.704
C1	C2	H8	105.024	C2	C1	O6	125.438
C2	C1	H7	114.427	C2	C3	C4	113.918
C2	C3	H9	108.996	C2	C3	H10	108.752
C2	C5	H14	110.747	C2	C5	H15	110.992
C2	C5	H16	111.512	C3	C2	C5	114.161
C3	C2	H8	106.913	C3	C4	H11	110.929
C3	C4	H12	112.034	C3	C4	H13	111.233
C4	C3	H9	109.049	C4	C3	H10	109.805
C5	C2	H8	109.738	O6	C1	H7	120.134
H9	C3	H10	106.019	H11	C4	H12	107.243
H11	C4	H13	107.546	H12	C4	H13	107.639
H14	C5	H15	107.031	H14	C5	H16	108.235
H15	C5	H16	108.160

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

using model chemistry: HSEh1PBE/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	0.141
2	C	-0.343
3	C	-0.450
4	C	-0.662
5	C	-0.652
6	O	-0.281
7	H	0.165
8	H	0.233
9	H	0.226
10	H	0.232
11	H	0.232
12	H	0.234
13	H	0.223
14	H	0.231
15	H	0.242
16	H	0.230

	x	y	z	Total
	2.552	-0.496	0.813	2.723
CHELPG
AIM
ESP

	x	y	z
x	9.949	-0.262	0.266
y	-0.262	8.683	-0.258
z	0.266	-0.258	7.330

<r²>	202.823
(<r²>)^1/2	14.242

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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