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	hartrees
Energy at 0K	-271.782404
Energy at 298.15K	-271.793117
HF Energy	-271.782404
Nuclear repulsion energy	238.720600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	3033	17.27
2	A	3115	3022	22.72
3	A	3107	3014	33.16
4	A	3098	3005	35.52
5	A	3046	2955	22.88
6	A	3044	2952	14.64
7	A	3028	2938	22.86
8	A	3011	2921	31.75
9	A	2964	2875	19.80
10	A	2840	2755	132.65
11	A	1821	1766	173.47
12	A	1480	1435	3.55
13	A	1474	1430	7.81
14	A	1468	1424	4.38
15	A	1463	1419	6.97
16	A	1456	1413	1.80
17	A	1414	1371	7.64
18	A	1400	1358	0.91
19	A	1390	1348	3.85
20	A	1364	1323	6.04
21	A	1350	1309	0.92
22	A	1297	1258	1.62
23	A	1263	1225	0.30
24	A	1185	1149	1.86
25	A	1161	1126	4.27
26	A	1114	1081	2.13
27	A	1043	1012	0.13
28	A	1012	981	12.06
29	A	973	943	5.71
30	A	934	906	4.47
31	A	904	877	17.45
32	A	792	768	7.14
33	A	779	756	2.43
34	A	653	634	6.96
35	A	405	393	1.11
36	A	390	378	0.45
37	A	289	280	5.45
38	A	267	259	0.39
39	A	229	222	1.63
40	A	193	187	0.58
41	A	94	91	2.18
42	A	78	76	2.79

Atom	x (Å)	y (Å)	z (Å)
C1	-1.372	-0.712	0.195
C2	-0.086	0.077	0.377
C3	1.073	-0.670	-0.320
C4	2.465	-0.142	0.035
C5	-0.252	1.533	-0.056
O6	-2.415	-0.261	-0.217
H7	-1.291	-1.796	0.484
H8	0.115	0.033	1.469
H9	1.017	-1.741	-0.054
H10	0.922	-0.618	-1.414
H11	3.249	-0.738	-0.460
H12	2.601	0.905	-0.277
H13	2.644	-0.192	1.123
H14	-0.424	1.599	-1.143
H15	-1.122	1.990	0.437
H16	0.639	2.130	0.190

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5192	2.4996	3.8829	2.5212	1.2089	1.1245	2.0949	2.6135	2.8039	4.6672	4.3156	4.1549	2.8337	2.7246	3.4810
C2	1.5192		1.5456	2.5838	1.5284	2.4270	2.2287	1.1113	2.1699	2.1696	3.5337	2.8873	2.8437	2.1774	2.1770	2.1853
C3	2.4996	1.5456		1.5307	2.5846	3.5140	2.7389	2.1485	1.1053	1.1055	2.1809	2.1948	2.1863	2.8399	3.5317	2.8787
C4	3.8829	2.5838	1.5307		3.1938	4.8886	4.1282	2.7590	2.1594	2.1702	1.1017	1.1015	1.1034	3.5730	4.1929	2.9192
C5	2.5212	1.5284	2.5846	3.1938		2.8145	3.5284	2.1702	3.5117	2.8015	4.1924	2.9299	3.5719	1.1022	1.0999	1.1002
O6	1.2089	2.4270	3.5140	4.8886	2.8145		2.0278	3.0545	3.7415	3.5632	5.6891	5.1503	5.2346	2.8778	2.6774	3.8995
H7	1.1245	2.2287	2.7389	4.1282	3.5284	2.0278		2.5082	2.3701	3.1440	4.7555	4.7978	4.2969	3.8627	3.7902	4.3837
H8	2.0949	1.1113	2.1485	2.7590	2.1702	3.0545	2.5082		2.5067	3.0641	3.7601	3.1609	2.5633	3.0925	2.5347	2.5111
H9	2.6135	2.1699	1.1053	2.1594	3.5117	3.7415	2.3701	2.5067		1.7667	2.4803	3.0925	2.5364	3.7971	4.3294	3.8970
H10	2.8039	2.1696	1.1055	2.1702	2.8015	3.5632	3.1440	3.0641	1.7667		2.5177	2.5362	3.0960	2.6071	3.7960	3.1938
H11	4.6672	3.5337	2.1809	1.1017	4.1924	5.6891	4.7555	3.7601	2.4803	2.5177		1.7756	1.7801	4.4059	5.2301	3.9314
H12	4.3156	2.8873	2.1948	1.1015	2.9299	5.1503	4.7978	3.1609	3.0925	2.5362	1.7756		1.7796	3.2218	3.9434	2.3596
H13	4.1549	2.8437	2.1863	1.1034	3.5719	5.2346	4.2969	2.5633	2.5364	3.0960	1.7801	1.7796		4.2138	4.4071	3.2071
H14	2.8337	2.1774	2.8399	3.5730	1.1022	2.8778	3.8627	3.0925	3.7971	2.6071	4.4059	3.2218	4.2138		1.7717	1.7851
H15	2.7246	2.1770	3.5317	4.1929	1.0999	2.6774	3.7902	2.5347	4.3294	3.7960	5.2301	3.9434	4.4071	1.7717		1.7837
H16	3.4810	2.1853	2.8787	2.9192	1.1002	3.8995	4.3837	2.5111	3.8970	3.1938	3.9314	2.3596	3.2071	1.7851	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.293	C1	C2	C5	111.640
C1	C2	H8	104.505	C2	C1	O6	125.267
C2	C1	H7	114.091	C2	C3	C4	114.265
C2	C3	H9	108.741	C2	C3	H10	108.712
C2	C5	H14	110.687	C2	C5	H15	110.793
C2	C5	H16	111.437	C3	C2	C5	114.447
C3	C2	H8	106.789	C3	C4	H11	110.832
C3	C4	H12	111.962	C3	C4	H13	111.161
C4	C3	H9	108.937	C4	C3	H10	109.769
C5	C2	H8	109.589	O6	C1	H7	120.642
H9	C3	H10	106.097	H11	C4	H12	107.396
H11	C4	H13	107.660	H12	C4	H13	107.628
H14	C5	H15	107.138	H14	C5	H16	108.297
H15	C5	H16	108.341

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

using model chemistry: B3LYPultrafine/cc-pVDZ

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	0.186
2	C	-0.153
3	C	-0.023
4	C	-0.005
5	C	0.044
6	O	-0.188
7	H	-0.023
8	H	0.012
9	H	0.006
10	H	0.015
11	H	0.020
12	H	0.026
13	H	0.019
14	H	0.025
15	H	0.026
16	H	0.014

	x	y	z	Total
	2.441	-0.402	0.698	2.570
CHELPG
AIM
ESP

	x	y	z
x	9.996	-0.250	0.234
y	-0.250	8.733	-0.249
z	0.234	-0.249	7.259

<r²>	205.804
(<r²>)^1/2	14.346

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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