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	hartrees
Energy at 0K	-270.301968
Energy at 298.15K	-270.312627
HF Energy	-270.301968
Nuclear repulsion energy	238.482294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3026	19.30
2	A	3125	3018	23.63
3	A	3116	3009	42.32
4	A	3107	3000	35.14
5	A	3070	2965	11.25
6	A	3059	2954	13.22
7	A	3042	2937	21.87
8	A	3028	2924	28.67
9	A	3006	2903	10.42
10	A	2868	2770	136.03
11	A	1707	1648	94.09
12	A	1575	1521	5.16
13	A	1568	1514	9.64
14	A	1561	1507	4.40
15	A	1559	1506	12.79
16	A	1541	1488	0.23
17	A	1464	1414	10.19
18	A	1454	1405	7.97
19	A	1433	1384	0.81
20	A	1382	1335	5.64
21	A	1363	1317	0.82
22	A	1331	1285	3.13
23	A	1297	1252	1.68
24	A	1212	1170	1.50
25	A	1162	1123	3.04
26	A	1135	1096	5.68
27	A	1039	1003	4.50
28	A	1020	985	3.59
29	A	999	965	22.86
30	A	950	918	1.34
31	A	895	864	23.43
32	A	802	775	6.49
33	A	781	754	3.14
34	A	658	635	5.31
35	A	401	388	0.85
36	A	385	372	0.70
37	A	285	275	7.18
38	A	263	254	0.46
39	A	227	219	2.30
40	A	178	172	0.87
41	A	83	81	0.76
42	A	77	74	3.18

Atom	x (Å)	y (Å)	z (Å)
C1	-1.365	-0.718	0.204
C2	-0.076	0.062	0.414
C3	1.072	-0.682	-0.329
C4	2.465	-0.119	0.026
C5	-0.257	1.513	-0.057
O6	-2.418	-0.236	-0.230
H7	-1.280	-1.793	0.473
H8	0.151	0.028	1.494
H9	1.036	-1.750	-0.067
H10	0.896	-0.600	-1.411
H11	3.251	-0.681	-0.494
H12	2.549	0.935	-0.265
H13	2.643	-0.195	1.107
H14	-0.431	1.528	-1.140
H15	-1.131	1.961	0.427
H16	0.627	2.117	0.171

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5210	2.4942	3.8806	2.5036	1.2370	1.1113	2.1254	2.6268	2.7809	4.6684	4.2742	4.1410	2.7789	2.6984	3.4645
C2	1.5210		1.5557	2.5765	1.5361	2.4478	2.2121	1.1043	2.1789	2.1706	3.5272	2.8482	2.8170	2.1660	2.1735	2.1856
C3	2.4942	1.5557		1.5445	2.5794	3.5194	2.7220	2.1623	1.1007	1.0989	2.1857	2.1908	2.1835	2.7926	3.5228	2.8777
C4	3.8806	2.5765	1.5445		3.1749	4.8916	4.1268	2.7445	2.1710	2.1816	1.0972	1.0962	1.0980	3.5301	4.1742	2.8983
C5	2.5036	1.5361	2.5794	3.1749		2.7853	3.5002	2.1857	3.5093	2.7614	4.1605	2.8729	3.5613	1.0967	1.0955	1.0951
O6	1.2370	2.4478	3.5194	4.8916	2.7853		2.0522	3.1054	3.7744	3.5371	5.6928	5.1037	5.2348	2.8089	2.6301	3.8693
H7	1.1113	2.2121	2.7220	4.1268	3.5002	2.0522		2.5309	2.3784	3.1160	4.7649	4.7590	4.2828	3.7883	3.7572	4.3605
H8	2.1254	1.1043	2.1623	2.7445	2.1857	3.1054	2.5309		2.5259	3.0642	3.7503	3.1096	2.5316	3.0868	2.5537	2.5181
H9	2.6268	2.1789	1.1007	2.1710	3.5093	3.7744	2.3784	2.5259		1.7745	2.4967	3.0883	2.5253	3.7483	4.3259	3.8959
H10	2.7809	2.1706	1.0989	2.1816	2.7614	3.5371	3.1160	3.0642	1.7745		2.5285	2.5298	3.0911	2.5227	3.7482	3.1557
H11	4.6684	3.5272	2.1857	1.0972	4.1605	5.6928	4.7649	3.7503	2.4967	2.5285		1.7761	1.7799	4.3424	5.1996	3.8933
H12	4.2742	2.8482	2.1908	1.0962	2.8729	5.1037	4.7590	3.1096	3.0883	2.5298	1.7761		1.7803	3.1622	3.8833	2.2989
H13	4.1410	2.8170	2.1835	1.0980	3.5613	5.2348	4.2828	2.5316	2.5253	3.0911	1.7799	1.7803		4.1796	4.3999	3.2076
H14	2.7789	2.1660	2.7926	3.5301	1.0967	2.8089	3.7883	3.0868	3.7483	2.5227	4.3424	3.1622	4.1796		1.7701	1.7847
H15	2.6984	2.1735	3.5228	4.1742	1.0955	2.6301	3.7572	2.5537	4.3259	3.7482	5.1996	3.8833	4.3999	1.7701		1.7835
H16	3.4645	2.1856	2.8777	2.8983	1.0951	3.8693	4.3605	2.5181	3.8959	3.1557	3.8933	2.2989	3.2076	1.7847	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.318	C1	C2	C5	109.959
C1	C2	H8	107.041	C2	C1	O6	124.815
C2	C1	H7	113.445	C2	C3	C4	112.414
C2	C3	H9	109.010	C2	C3	H10	108.480
C2	C5	H14	109.578	C2	C5	H15	110.236
C2	C5	H16	111.219	C3	C2	C5	113.078
C3	C2	H8	107.546	C3	C4	H11	110.518
C3	C4	H12	110.979	C3	C4	H13	110.302
C4	C3	H9	109.165	C4	C3	H10	110.093
C5	C2	H8	110.676	O6	C1	H7	121.738
H9	C3	H10	107.552	H11	C4	H12	108.142
H11	C4	H13	108.357	H12	C4	H13	108.460
H14	C5	H15	107.695	H14	C5	H16	109.029
H15	C5	H16	109.004

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

using model chemistry: TPSSh/3-21G*

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	0.287
2	C	-0.398
3	C	-0.396
4	C	-0.585
5	C	-0.559
6	O	-0.421
7	H	0.168
8	H	0.234
9	H	0.207
10	H	0.216
11	H	0.207
12	H	0.209
13	H	0.201
14	H	0.211
15	H	0.220
16	H	0.200

	x	y	z	Total
	2.451	-0.481	0.719	2.599
CHELPG
AIM
ESP

	x	y	z
x	9.098	-0.270	0.281
y	-0.270	7.686	-0.235
z	0.281	-0.235	6.407

<r²>	204.853
(<r²>)^1/2	14.313

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

using model chemistry: TPSSh/3-21G*

States and conformations

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