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	hartrees
Energy at 0K	-271.538471
Energy at 298.15K	-271.549199
HF Energy	-271.538471
Nuclear repulsion energy	240.593627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3023	14.82
2	A	3139	3012	20.75
3	A	3133	3006	28.30
4	A	3124	2998	32.27
5	A	3076	2952	16.96
6	A	3064	2941	13.41
7	A	3051	2928	23.19
8	A	3037	2914	25.96
9	A	2996	2875	15.97
10	A	2882	2766	114.36
11	A	1841	1767	197.46
12	A	1506	1445	4.82
13	A	1499	1438	13.60
14	A	1494	1434	7.51
15	A	1488	1428	10.54
16	A	1480	1420	0.81
17	A	1433	1375	8.86
18	A	1415	1358	4.39
19	A	1408	1351	5.22
20	A	1377	1321	3.75
21	A	1362	1307	2.04
22	A	1311	1258	3.14
23	A	1272	1221	0.98
24	A	1197	1148	1.96
25	A	1175	1128	3.16
26	A	1125	1080	2.11
27	A	1057	1014	0.11
28	A	1023	981	13.67
29	A	980	940	8.56
30	A	944	905	6.66
31	A	914	877	17.60
32	A	800	767	7.48
33	A	783	751	2.72
34	A	663	637	6.97
35	A	403	387	0.89
36	A	391	375	0.74
37	A	285	274	5.25
38	A	264	254	0.44
39	A	227	218	2.67
40	A	192	184	0.46
41	A	94	90	3.09
42	A	74	71	3.83

Atom	x (Å)	y (Å)	z (Å)
C1	-1.364	-0.697	0.203
C2	-0.086	0.081	0.384
C3	1.054	-0.676	-0.312
C4	2.439	-0.149	0.025
C5	-0.231	1.526	-0.054
O6	-2.395	-0.257	-0.230
H7	-1.296	-1.767	0.506
H8	0.116	0.039	1.466
H9	0.996	-1.735	-0.036
H10	0.893	-0.632	-1.395
H11	3.212	-0.751	-0.458
H12	2.574	0.883	-0.305
H13	2.620	-0.180	1.104
H14	-0.398	1.586	-1.133
H15	-1.087	1.997	0.431
H16	0.662	2.104	0.188

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5073	2.4720	3.8468	2.5084	1.2016	1.1138	2.0808	2.5893	2.7665	4.6241	4.2732	4.1172	2.8162	2.7177	3.4569
C2	1.5073		1.5349	2.5609	1.5169	2.4131	2.2122	1.1023	2.1554	2.1524	3.5041	2.8620	2.8123	2.1592	2.1621	2.1653
C3	2.4720	1.5349		1.5204	2.5625	3.4749	2.7168	2.1338	1.0963	1.0960	2.1648	2.1773	2.1688	2.8104	3.5043	2.8516
C4	3.8468	2.5609	1.5204		3.1535	4.8423	4.0990	2.7403	2.1455	2.1547	1.0924	1.0920	1.0939	3.5217	4.1481	2.8743
C5	2.5084	1.5169	2.5625	3.1535		2.8094	3.5058	2.1552	3.4847	2.7788	4.1478	2.8887	3.5190	1.0928	1.0910	1.0911
O6	1.2016	2.4131	3.4749	4.8423	2.8094		2.0070	3.0450	3.7042	3.5086	5.6335	5.0983	5.1899	2.8638	2.6885	3.8851
H7	1.1138	2.2122	2.7168	4.0990	3.5058	2.0070		2.4855	2.3555	3.1138	4.7210	4.7597	4.2672	3.8386	3.7699	4.3492
H8	2.0808	1.1023	2.1338	2.7403	2.1552	3.0450	2.4855		2.4858	3.0405	3.7302	3.1449	2.5394	3.0682	2.5204	2.4888
H9	2.5893	2.1554	1.0963	2.1455	3.4847	3.7042	2.3555	2.4858		1.7538	2.4617	3.0688	2.5206	3.7655	4.2996	3.8602
H10	2.7665	2.1524	1.0960	2.1547	2.7788	3.5086	3.1138	3.0405	1.7538		2.5039	2.5117	3.0712	2.5803	3.7645	3.1700
H11	4.6241	3.5041	2.1648	1.0924	4.1478	5.6335	4.7210	3.7302	2.4617	2.5039		1.7606	1.7655	4.3529	5.1794	3.8822
H12	4.2732	2.8620	2.1773	1.0920	2.8887	5.0983	4.7597	3.1449	3.0688	2.5117	1.7606		1.7661	3.1637	3.8969	2.3216
H13	4.1172	2.8123	2.1688	1.0939	3.5190	5.1899	4.2672	2.5394	2.5206	3.0712	1.7655	1.7661		4.1510	4.3516	3.1449
H14	2.8162	2.1592	2.8104	3.5217	1.0928	2.8638	3.8386	3.0682	3.7655	2.5803	4.3529	3.1637	4.1510		1.7580	1.7711
H15	2.7177	2.1621	3.5043	4.1481	1.0910	2.6885	3.7699	2.5204	4.2996	3.7645	5.1794	3.8969	4.3516	1.7580		1.7692
H16	3.4569	2.1653	2.8516	2.8743	1.0911	3.8851	4.3492	2.4888	3.8602	3.1700	3.8822	2.3216	3.1449	1.7711	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.693	C1	C2	C5	112.082
C1	C2	H8	104.693	C2	C1	O6	125.572
C2	C1	H7	114.296	C2	C3	C4	113.899
C2	C3	H9	108.863	C2	C3	H10	108.642
C2	C5	H14	110.609	C2	C5	H15	110.949
C2	C5	H16	111.204	C3	C2	C5	114.213
C3	C2	H8	106.875	C3	C4	H11	110.832
C3	C4	H12	111.863	C3	C4	H13	111.059
C4	C3	H9	109.083	C4	C3	H10	109.818
C5	C2	H8	109.730	O6	C1	H7	120.132
H9	C3	H10	106.252	H11	C4	H12	107.411
H11	C4	H13	107.704	H12	C4	H13	107.785
H14	C5	H15	107.221	H14	C5	H16	108.381
H15	C5	H16	108.340

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

using model chemistry: PBE1PBE/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	0.063
2	C	-0.016
3	C	-0.216
4	C	-0.377
5	C	-0.408
6	O	-0.254
7	H	0.061
8	H	0.131
9	H	0.121
10	H	0.122
11	H	0.134
12	H	0.128
13	H	0.114
14	H	0.123
15	H	0.144
16	H	0.130

	x	y	z	Total
	2.751	-0.474	0.836	2.914
CHELPG
AIM
ESP

	x	y	z
x	10.595	-0.250	0.293
y	-0.250	9.144	-0.266
z	0.293	-0.266	7.793

<r²>	202.873
(<r²>)^1/2	14.243

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

using model chemistry: PBE1PBE/TZVP

States and conformations

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