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	hartrees
Energy at 0K	-268.017345
Energy at 298.15K	-268.027406
HF Energy	-268.017345
Nuclear repulsion energy	234.070370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3424	3128	0.95
2	A	3421	3125	3.01
3	A	3418	3123	1.07
4	A	3415	3120	1.95
5	A	3371	3080	2.30
6	A	3267	2985	4.38
7	A	3256	2975	5.37
8	A	3253	2972	0.73
9	A	3250	2969	2.16
10	A	3037	2774	61.68
11	A	1801	1645	38.67
12	A	1656	1513	2.53
13	A	1649	1507	3.98
14	A	1643	1501	3.31
15	A	1637	1496	5.71
16	A	1625	1484	0.20
17	A	1536	1403	0.69
18	A	1528	1396	2.62
19	A	1467	1340	7.87
20	A	1452	1327	4.21
21	A	1415	1292	7.61
22	A	1370	1252	0.26
23	A	1341	1225	1.31
24	A	1258	1149	1.69
25	A	1214	1109	2.94
26	A	1153	1054	4.48
27	A	1101	1006	1.19
28	A	1065	973	6.13
29	A	1033	944	9.77
30	A	938	857	15.79
31	A	912	833	5.89
32	A	826	755	5.82
33	A	801	732	3.66
34	A	642	586	4.10
35	A	406	371	1.06
36	A	379	346	0.35
37	A	257	235	0.65
38	A	248	226	1.04
39	A	211	193	0.82
40	A	165	151	0.27
41	A	82	75	0.20
42	A	58	53	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	-1.412	-0.729	0.199
C2	-0.068	0.075	0.397
C3	1.096	-0.680	-0.339
C4	2.509	-0.153	0.040
C5	-0.231	1.553	-0.061
O6	-2.496	-0.245	-0.217
H7	-1.296	-1.826	0.480
H8	0.151	0.050	1.491
H9	1.031	-1.759	-0.085
H10	0.948	-0.591	-1.436
H11	3.289	-0.742	-0.478
H12	2.629	0.907	-0.249
H13	2.677	-0.237	1.130
H14	-0.392	1.603	-1.154
H15	-1.106	2.010	0.436
H16	0.667	2.146	0.190

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5783	2.5649	3.9656	2.5821	1.2582	1.1386	2.1717	2.6665	2.8744	4.7487	4.3827	4.2221	2.8823	2.7661	3.5477
C2	1.5783		1.5700	2.6109	1.5556	2.5248	2.2652	1.1159	2.1916	2.1986	3.5632	2.8955	2.8583	2.2009	2.1967	2.2073
C3	2.5649	1.5700		1.5553	2.6117	3.6196	2.7759	2.1848	1.1107	1.1098	2.1982	2.2092	2.2041	2.8436	3.5618	2.9068
C4	3.9656	2.6109	1.5553		3.2286	5.0119	4.1799	2.7752	2.1859	2.1922	1.1063	1.1055	1.1062	3.5946	4.2313	2.9492
C5	2.5821	1.5556	2.6117	3.2286		2.8957	3.5840	2.1936	3.5441	2.8063	4.2220	2.9381	3.6165	1.1059	1.1060	1.1054
O6	1.2582	2.5248	3.6196	5.0119	2.8957		2.1036	3.1639	3.8406	3.6696	5.8114	5.2531	5.3455	2.9526	2.7281	3.9858
H7	1.1386	2.2652	2.7759	4.1799	3.5840	2.1036		2.5766	2.3960	3.1989	4.8075	4.8389	4.3286	3.9045	3.8416	4.4406
H8	2.1717	1.1159	2.1848	2.7752	2.1936	3.1639	2.5766		2.5551	3.1000	3.7874	3.1467	2.5674	3.1145	2.5565	2.5201
H9	2.6665	2.1916	1.1107	2.1859	3.5441	3.8406	2.3960	2.5551		1.7879	2.5067	3.1130	2.5498	3.8039	4.3644	3.9316
H10	2.8744	2.1986	1.1098	2.1922	2.8063	3.6696	3.1989	3.1000	1.7879		2.5331	2.5456	3.1144	2.5861	3.8069	3.1959
H11	4.7487	3.5632	2.1982	1.1063	4.2220	5.8114	4.8075	3.7874	2.5067	2.5331		1.7909	1.7932	4.4158	5.2655	3.9570
H12	4.3827	2.8955	2.2092	1.1055	2.9381	5.2531	4.8389	3.1467	3.1130	2.5456	1.7909		1.7929	3.2296	3.9549	2.3615
H13	4.2221	2.8583	2.2041	1.1062	3.6165	5.3455	4.3286	2.5674	2.5498	3.1144	1.7932	1.7929		4.2452	4.4550	3.2562
H14	2.8823	2.2009	2.8436	3.5946	1.1059	2.9526	3.9045	3.1145	3.8039	2.5861	4.4158	3.2296	4.2452		1.7904	1.7954
H15	2.7661	2.1967	3.5618	4.2313	1.1060	2.7281	3.8416	2.5565	4.3644	3.8069	5.2655	3.9549	4.4550	1.7904		1.7957
H16	3.5477	2.2073	2.9068	2.9492	1.1054	3.9858	4.4406	2.5201	3.9316	3.1959	3.9570	2.3615	3.2562	1.7954	1.7957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.114	C1	C2	C5	110.957
C1	C2	H8	106.159	C2	C1	O6	125.394
C2	C1	H7	111.957	C2	C3	C4	113.314
C2	C3	H9	108.469	C2	C3	H10	109.054
C2	C5	H14	110.436	C2	C5	H15	110.101
C2	C5	H16	110.968	C3	C2	C5	113.354
C3	C2	H8	107.666	C3	C4	H11	110.215
C3	C4	H12	111.120	C3	C4	H13	110.676
C4	C3	H9	109.015	C4	C3	H10	109.549
C5	C2	H8	109.289	O6	C1	H7	122.649
H9	C3	H10	107.258	H11	C4	H12	108.136
H11	C4	H13	108.283	H12	C4	H13	108.316
H14	C5	H15	108.087	H14	C5	H16	108.576
H15	C5	H16	108.596

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

using model chemistry: PBEPBE/STO-3G

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	0.068
2	C	-0.074
3	C	-0.140
4	C	-0.233
5	C	-0.234
6	O	-0.153
7	H	0.055
8	H	0.080
9	H	0.075
10	H	0.077
11	H	0.080
12	H	0.079
13	H	0.077
14	H	0.081
15	H	0.084
16	H	0.078

	x	y	z	Total
	1.489	-0.321	0.444	1.587
CHELPG
AIM
ESP

	x	y	z
x	5.487	-0.123	0.248
y	-0.123	4.272	-0.154
z	0.248	-0.154	3.528

<r²>	210.642
(<r²>)^1/2	14.514

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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