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	hartrees
Energy at 0K	-271.837303
Energy at 298.15K	-271.848026
HF Energy	-271.837303
Nuclear repulsion energy	239.319357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	3012	24.78
2	A	3108	3004	31.74
3	A	3100	2995	48.59
4	A	3090	2986	46.14
5	A	3047	2944	14.93
6	A	3044	2942	26.03
7	A	3031	2929	26.17
8	A	3014	2913	35.20
9	A	2970	2870	21.73
10	A	2851	2755	142.22
11	A	1816	1755	183.48
12	A	1528	1476	4.43
13	A	1522	1470	13.19
14	A	1516	1465	6.59
15	A	1512	1461	9.79
16	A	1501	1451	0.09
17	A	1440	1392	11.74
18	A	1430	1382	1.92
19	A	1420	1372	3.32
20	A	1385	1338	5.78
21	A	1365	1319	1.05
22	A	1322	1278	3.14
23	A	1283	1239	0.84
24	A	1198	1158	1.46
25	A	1163	1124	3.73
26	A	1123	1085	3.99
27	A	1044	1009	0.29
28	A	1017	983	10.73
29	A	985	952	9.04
30	A	940	908	2.22
31	A	899	868	21.02
32	A	792	766	5.99
33	A	777	751	3.43
34	A	663	641	7.40
35	A	407	393	1.02
36	A	389	376	0.53
37	A	290	281	5.39
38	A	267	258	0.33
39	A	230	223	2.21
40	A	195	188	0.51
41	A	94	91	2.44
42	A	77	75	3.52

Atom	x (Å)	y (Å)	z (Å)
C1	-1.376	-0.700	0.213
C2	-0.088	0.083	0.391
C3	1.061	-0.678	-0.312
C4	2.458	-0.150	0.021
C5	-0.240	1.537	-0.052
O6	-2.402	-0.266	-0.245
H7	-1.317	-1.764	0.543
H8	0.120	0.047	1.473
H9	1.007	-1.738	-0.036
H10	0.899	-0.638	-1.396
H11	3.227	-0.756	-0.466
H12	2.598	0.881	-0.313
H13	2.648	-0.180	1.098
H14	-0.410	1.600	-1.130
H15	-1.097	2.005	0.435
H16	0.649	2.123	0.188

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5181	2.4927	3.8785	2.5224	1.2040	1.1152	2.0944	2.6114	2.7866	4.6535	4.3095	4.1530	2.8329	2.7288	3.4741
C2	1.5181		1.5463	2.5834	1.5276	2.4250	2.2235	1.1028	2.1671	2.1645	3.5252	2.8892	2.8376	2.1724	2.1720	2.1784
C3	2.4927	1.5463		1.5306	2.5813	3.4875	2.7502	2.1441	1.0969	1.0966	2.1736	2.1893	2.1809	2.8316	3.5232	2.8747
C4	3.8785	2.5834	1.5306		3.1834	4.8688	4.1390	2.7599	2.1517	2.1628	1.0932	1.0925	1.0946	3.5515	4.1786	2.9105
C5	2.5224	1.5276	2.5813	3.1834		2.8209	3.5221	2.1627	3.5042	2.7985	4.1777	2.9252	3.5512	1.0932	1.0914	1.0918
O6	1.2040	2.4250	3.4875	4.8688	2.8209		2.0098	3.0676	3.7191	3.5151	5.6548	5.1304	5.2259	2.8692	2.7060	3.8986
H7	1.1152	2.2235	2.7502	4.1390	3.5221	2.0098		2.4920	2.3955	3.1518	4.7628	4.8017	4.3058	3.8644	3.7770	4.3698
H8	2.0944	1.1028	2.1441	2.7599	2.1627	3.0676	2.4920		2.5002	3.0509	3.7497	3.1668	2.5654	3.0776	2.5292	2.4982
H9	2.6114	2.1671	1.0969	2.1517	3.5042	3.7191	2.3955	2.5002		1.7522	2.4652	3.0766	2.5312	3.7874	4.3201	3.8840
H10	2.7866	2.1645	1.0966	2.1628	2.7985	3.5151	3.1518	3.0509	1.7522		2.5104	2.5236	3.0807	2.6057	3.7845	3.1931
H11	4.6535	3.5252	2.1736	1.0932	4.1777	5.6548	4.7628	3.7497	2.4652	2.5104		1.7602	1.7649	4.3841	5.2095	3.9202
H12	4.3095	2.8892	2.1893	1.0925	2.9252	5.1304	4.8017	3.1668	3.0766	2.5236	1.7602		1.7658	3.1991	3.9347	2.3657
H13	4.1530	2.8376	2.1809	1.0946	3.5512	5.2259	4.3058	2.5654	2.5312	3.0807	1.7649	1.7658		4.1811	4.3863	3.1822
H14	2.8329	2.1724	2.8316	3.5515	1.0932	2.8692	3.8644	3.0776	3.7874	2.6057	4.3841	3.1991	4.1811		1.7570	1.7701
H15	2.7288	2.1720	3.5232	4.1786	1.0914	2.7060	3.7770	2.5292	4.3201	3.7845	5.2095	3.9347	4.3863	1.7570		1.7670
H16	3.4741	2.1784	2.8747	2.9105	1.0918	3.8986	4.3698	2.4982	3.8840	3.1931	3.9202	2.3657	3.1822	1.7701	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.859	C1	C2	C5	111.826
C1	C2	H8	104.982	C2	C1	O6	125.570
C2	C1	H7	114.340	C2	C3	C4	114.199
C2	C3	H9	108.956	C2	C3	H10	108.775
C2	C5	H14	110.886	C2	C5	H15	110.963
C2	C5	H16	111.456	C3	C2	C5	114.226
C3	C2	H8	106.876	C3	C4	H11	110.768
C3	C4	H12	112.076	C3	C4	H13	111.269
C4	C3	H9	108.839	C4	C3	H10	109.715
C5	C2	H8	109.554	O6	C1	H7	120.089
H9	C3	H10	106.038	H11	C4	H12	107.280
H11	C4	H13	107.548	H12	C4	H13	107.687
H14	C5	H15	107.082	H14	C5	H16	108.219
H15	C5	H16	108.069

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

using model chemistry: B3LYPultrafine/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	0.129
2	C	-0.287
3	C	-0.410
4	C	-0.614
5	C	-0.606
6	O	-0.276
7	H	0.153
8	H	0.211
9	H	0.207
10	H	0.213
11	H	0.215
12	H	0.215
13	H	0.205
14	H	0.212
15	H	0.222
16	H	0.211

	x	y	z	Total
	2.534	-0.477	0.821	2.706
CHELPG
AIM
ESP

	x	y	z
x	10.047	-0.261	0.267
y	-0.261	8.747	-0.272
z	0.267	-0.272	7.393

<r²>	205.206
(<r²>)^1/2	14.325

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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