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	hartrees
Energy at 0K	-271.880157
Energy at 298.15K	-271.890872
HF Energy	-271.880157
Nuclear repulsion energy	239.708330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3111	3010	18.29
2	A	3102	3001	23.75
3	A	3095	2994	33.63
4	A	3086	2985	35.40
5	A	3041	2943	12.89
6	A	3040	2941	21.76
7	A	3027	2929	23.54
8	A	3010	2912	27.07
9	A	2962	2865	18.04
10	A	2852	2759	115.75
11	A	1798	1739	206.35
12	A	1509	1460	3.97
13	A	1504	1456	10.42
14	A	1498	1449	4.90
15	A	1493	1445	8.05
16	A	1487	1438	0.29
17	A	1429	1383	9.55
18	A	1418	1372	0.82
19	A	1408	1363	2.61
20	A	1377	1332	6.29
21	A	1356	1312	0.83
22	A	1312	1270	2.94
23	A	1275	1234	0.89
24	A	1194	1155	1.24
25	A	1159	1121	3.45
26	A	1119	1082	3.33
27	A	1038	1004	0.41
28	A	1012	979	11.73
29	A	982	950	8.11
30	A	938	908	1.37
31	A	896	867	22.37
32	A	789	764	6.08
33	A	774	749	2.90
34	A	661	639	7.19
35	A	401	388	1.03
36	A	387	375	0.60
37	A	284	275	5.34
38	A	268	259	0.46
39	A	224	217	1.86
40	A	193	187	0.49
41	A	94	91	2.86
42	A	75	73	4.48

Atom	x (Å)	y (Å)	z (Å)
C1	-1.368	-0.700	0.215
C2	-0.088	0.089	0.382
C3	1.058	-0.666	-0.326
C4	2.454	-0.160	0.032
C5	-0.242	1.542	-0.054
O6	-2.400	-0.277	-0.237
H7	-1.297	-1.758	0.549
H8	0.124	0.048	1.461
H9	0.991	-1.729	-0.073
H10	0.905	-0.598	-1.407
H11	3.219	-0.753	-0.470
H12	2.599	0.879	-0.265
H13	2.633	-0.228	1.107
H14	-0.426	1.605	-1.127
H15	-1.087	2.011	0.448
H16	0.654	2.117	0.175

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5130	2.4851	3.8642	2.5232	1.2043	1.1116	2.0825	2.5890	2.7941	4.6381	4.2959	4.1260	2.8293	2.7356	3.4680
C2	1.5130		1.5437	2.5779	1.5248	2.4221	2.2143	1.0999	2.1617	2.1580	3.5172	2.8737	2.8333	2.1662	2.1672	2.1697
C3	2.4851	1.5437		1.5280	2.5764	3.4811	2.7392	2.1388	1.0938	1.0936	2.1681	2.1828	2.1740	2.8291	3.5162	2.8571
C4	3.8642	2.5779	1.5280		3.1894	4.8636	4.1104	2.7414	2.1477	2.1588	1.0905	1.0899	1.0918	3.5715	4.1742	2.9068
C5	2.5232	1.5248	2.5764	3.1894		2.8284	3.5167	2.1583	3.4948	2.7791	4.1736	2.9244	3.5701	1.0906	1.0890	1.0890
O6	1.2043	2.4221	3.4811	4.8636	2.8284		2.0072	3.0595	3.6926	3.5213	5.6447	5.1309	5.2101	2.8695	2.7256	3.9026
H7	1.1116	2.2143	2.7392	4.1104	3.5167	2.0072		2.4731	2.3714	3.1656	4.7379	4.7742	4.2545	3.8577	3.7764	4.3551
H8	2.0825	1.0999	2.1388	2.7414	2.1583	3.0595	2.4731		2.5025	3.0414	3.7353	3.1291	2.5491	3.0698	2.5184	2.4928
H9	2.5890	2.1617	1.0938	2.1477	3.4948	3.6926	2.3714	2.5025		1.7501	2.4646	3.0689	2.5181	3.7726	4.3093	3.8686
H10	2.7941	2.1580	1.0936	2.1588	2.7791	3.5213	3.1656	3.0414	1.7501		2.5011	2.5201	3.0724	2.5894	3.7700	3.1525
H11	4.6381	3.5172	2.1681	1.0905	4.1736	5.6447	4.7379	3.7353	2.4646	2.5011		1.7579	1.7625	4.3911	5.1984	3.9037
H12	4.2959	2.8737	2.1828	1.0899	2.9244	5.1309	4.7742	3.1291	3.0689	2.5201	1.7579		1.7630	3.2279	3.9206	2.3475
H13	4.1260	2.8333	2.1740	1.0918	3.5701	5.2101	4.2545	2.5491	2.5181	3.0724	1.7625	1.7630		4.2084	4.3914	3.2075
H14	2.8293	2.1662	2.8291	3.5715	1.0906	2.8695	3.8577	3.0698	3.7726	2.5894	4.3911	3.2279	4.2084		1.7556	1.7674
H15	2.7356	2.1672	3.5162	4.1742	1.0890	2.7256	3.7764	2.5184	4.3093	3.7700	5.1984	3.9206	4.3914	1.7556		1.7648
H16	3.4680	2.1697	2.8571	2.9068	1.0890	3.9026	4.3551	2.4928	3.8686	3.1525	3.9037	2.3475	3.2075	1.7674	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.780	C1	C2	C5	112.320
C1	C2	H8	104.582	C2	C1	O6	125.705
C2	C1	H7	114.191	C2	C3	C4	114.121
C2	C3	H9	108.897	C2	C3	H10	108.620
C2	C5	H14	110.746	C2	C5	H15	110.924
C2	C5	H16	111.117	C3	C2	C5	114.203
C3	C2	H8	106.805	C3	C4	H11	110.681
C3	C4	H12	111.900	C3	C4	H13	111.070
C4	C3	H9	108.877	C4	C3	H10	109.755
C5	C2	H8	109.572	O6	C1	H7	120.104
H9	C3	H10	106.277	H11	C4	H12	107.463
H11	C4	H13	107.725	H12	C4	H13	107.821
H14	C5	H15	107.312	H14	C5	H16	108.362
H15	C5	H16	108.247

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.184
2	C	0.695
3	C	-0.284
4	C	-0.755
5	C	-0.777
6	O	-0.722
7	H	0.320
8	H	0.257
9	H	0.166
10	H	0.165
11	H	0.179
12	H	0.225
13	H	0.165
14	H	0.195
15	H	0.162
16	H	0.192

	x	y	z	Total
	2.786	-0.425	0.853	2.945
CHELPG
AIM
ESP

	x	y	z
x	11.490	-0.176	0.281
y	-0.176	9.841	-0.246
z	0.281	-0.246	8.401

<r²>	204.828
(<r²>)^1/2	14.312

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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