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	hartrees
Energy at 0K	-271.734151
Energy at 298.15K	-271.745028
HF Energy	-271.734151
Nuclear repulsion energy	241.050448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	2991	13.23
2	A	3146	2977	22.15
3	A	3141	2972	14.57
4	A	3126	2958	23.30
5	A	3087	2921	16.72
6	A	3069	2904	10.28
7	A	3056	2892	21.11
8	A	3046	2882	19.01
9	A	3017	2855	14.28
10	A	2955	2796	90.98
11	A	1867	1767	196.56
12	A	1518	1436	2.42
13	A	1510	1428	12.39
14	A	1505	1424	10.05
15	A	1501	1420	9.83
16	A	1490	1410	0.55
17	A	1445	1367	9.97
18	A	1423	1346	2.44
19	A	1419	1343	6.25
20	A	1385	1310	3.77
21	A	1370	1296	2.06
22	A	1320	1249	2.44
23	A	1281	1213	0.71
24	A	1201	1136	1.78
25	A	1182	1119	3.10
26	A	1131	1070	2.74
27	A	1061	1004	0.09
28	A	1026	971	13.62
29	A	985	932	8.10
30	A	953	902	4.90
31	A	920	871	15.49
32	A	807	763	6.89
33	A	788	746	2.90
34	A	670	634	8.88
35	A	413	391	0.81
36	A	394	373	0.74
37	A	306	290	4.88
38	A	265	250	1.00
39	A	241	228	3.11
40	A	204	193	0.35
41	A	113	107	2.23
42	A	85	80	5.69

Atom	x (Å)	y (Å)	z (Å)
C1	-1.380	-0.684	0.211
C2	-0.087	0.069	0.418
C3	1.039	-0.715	-0.274
C4	2.424	-0.132	-0.015
C5	-0.201	1.513	-0.044
O6	-2.376	-0.222	-0.272
H7	-1.356	-1.748	0.527
H8	0.107	0.034	1.499
H9	1.013	-1.753	0.069
H10	0.842	-0.735	-1.350
H11	3.199	-0.770	-0.440
H12	2.531	0.858	-0.459
H13	2.612	-0.042	1.057
H14	-0.316	1.555	-1.129
H15	-1.076	1.991	0.395
H16	0.684	2.084	0.235

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5101	2.4673	3.8501	2.5059	1.2004	1.1096	2.0944	2.6248	2.7153	4.6257	4.2568	4.1306	2.8180	2.6986	3.4524
C2	1.5101		1.5371	2.5563	1.5200	2.4085	2.2186	1.0992	2.1574	2.1533	3.4989	2.8719	2.7762	2.1571	2.1614	2.1649
C3	2.4673	1.5371		1.5244	2.5600	3.4512	2.7291	2.1389	1.0941	1.0945	2.1670	2.1755	2.1676	2.7782	3.4991	2.8666
C4	3.8501	2.5563	1.5244		3.0981	4.8082	4.1467	2.7729	2.1507	2.1567	1.0903	1.0903	1.0924	3.4048	4.1141	2.8287
C5	2.5059	1.5200	2.5600	3.0981		2.7911	3.5056	2.1594	3.4864	2.8013	4.1149	2.8402	3.3976	1.0918	1.0894	1.0895
O6	1.2004	2.4085	3.4512	4.8082	2.7911		2.0020	3.0612	3.7355	3.4325	5.6052	5.0283	5.1657	2.8526	2.6515	3.8646
H7	1.1096	2.2186	2.7291	4.1467	3.5056	2.0020		2.5023	2.4136	3.0626	4.7586	4.7826	4.3519	3.8383	3.7513	4.3504
H8	2.0944	1.0992	2.1389	2.7729	2.1594	3.0612	2.5023		2.4622	3.0417	3.7376	3.2234	2.5448	3.0659	2.5393	2.4763
H9	2.6248	2.1574	1.0941	2.1507	3.4864	3.7355	2.4136	2.4622		1.7552	2.4502	3.0661	2.5420	3.7612	4.3002	3.8549
H10	2.7153	2.1533	1.0945	2.1567	2.8013	3.4325	3.0626	3.0417	1.7552		2.5277	2.4874	3.0679	2.5756	3.7625	3.2381
H11	4.6257	3.4989	2.1670	1.0903	4.1149	5.6052	4.7586	3.7376	2.4502	2.5277		1.7600	1.7655	4.2704	5.1575	3.8639
H12	4.2568	2.8719	2.1755	1.0903	2.8402	5.0283	4.7826	3.2234	3.0661	2.4874	1.7600		1.7651	3.0064	3.8763	2.3233
H13	4.1306	2.7762	2.1676	1.0924	3.3976	5.1657	4.3519	2.5448	2.5420	3.0679	1.7655	1.7651		3.9875	4.2629	2.9855
H14	2.8180	2.1571	2.7782	3.4048	1.0918	2.8526	3.8383	3.0659	3.7612	2.5756	4.2704	3.0064	3.9875		1.7582	1.7714
H15	2.6986	2.1614	3.4991	4.1141	1.0894	2.6515	3.7513	2.5393	4.3002	3.7625	5.1575	3.8763	4.2629	1.7582		1.7694
H16	3.4524	2.1649	2.8666	2.8287	1.0895	3.8646	4.3504	2.4763	3.8549	3.2381	3.8639	2.3233	2.9855	1.7714	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.128	C1	C2	C5	111.585
C1	C2	H8	105.691	C2	C1	O6	124.998
C2	C1	H7	114.899	C2	C3	C4	113.227
C2	C3	H9	108.993	C2	C3	H10	108.653
C2	C5	H14	110.288	C2	C5	H15	110.773
C2	C5	H16	111.049	C3	C2	C5	113.729
C3	C2	H8	107.283	C3	C4	H11	110.850
C3	C4	H12	111.532	C3	C4	H13	110.776
C4	C3	H9	109.336	C4	C3	H10	109.784
C5	C2	H8	110.024	O6	C1	H7	120.095
H9	C3	H10	106.632	H11	C4	H12	107.631
H11	C4	H13	107.967	H12	C4	H13	107.937
H14	C5	H15	107.424	H14	C5	H16	108.606
H15	C5	H16	108.596

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

using model chemistry: M06-2X/TZVP

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	0.140
2	C	-0.169
3	C	-0.267
4	C	-0.431
5	C	-0.450
6	O	-0.301
7	H	0.088
8	H	0.184
9	H	0.149
10	H	0.157
11	H	0.149
12	H	0.152
13	H	0.136
14	H	0.150
15	H	0.162
16	H	0.153

	x	y	z	Total
	2.726	-0.598	0.963	2.952
CHELPG
AIM
ESP

	x	y	z
x	10.354	-0.242	0.307
y	-0.242	8.922	-0.259
z	0.307	-0.259	7.696

<r²>	201.405
(<r²>)^1/2	14.192

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

using model chemistry: M06-2X/TZVP

States and conformations

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