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	hartrees
Energy at 0K	-270.127898
Energy at 298.15K	-270.138997
HF Energy	-270.127898
Nuclear repulsion energy	241.147183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	2944	30.96
2	A	3240	2937	39.08
3	A	3231	2928	58.60
4	A	3217	2916	53.58
5	A	3179	2881	8.78
6	A	3178	2880	37.41
7	A	3161	2865	22.31
8	A	3150	2855	44.98
9	A	3120	2828	26.53
10	A	3064	2777	89.99
11	A	1992	1805	249.04
12	A	1626	1474	3.22
13	A	1623	1471	8.01
14	A	1614	1463	4.17
15	A	1610	1460	7.45
16	A	1605	1455	0.82
17	A	1556	1411	12.12
18	A	1541	1397	1.66
19	A	1533	1390	3.33
20	A	1507	1366	2.25
21	A	1484	1345	2.03
22	A	1426	1293	0.99
23	A	1391	1261	0.21
24	A	1296	1175	0.69
25	A	1259	1142	3.52
26	A	1214	1101	7.76
27	A	1115	1010	1.04
28	A	1087	985	8.84
29	A	1059	959	3.35
30	A	1018	923	1.01
31	A	964	874	13.89
32	A	848	768	4.99
33	A	825	748	4.63
34	A	712	645	13.61
35	A	430	390	0.91
36	A	414	375	0.92
37	A	313	284	6.00
38	A	283	256	0.76
39	A	250	226	3.29
40	A	221	200	0.33
41	A	98	89	4.46
42	A	80	73	6.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.372	-0.693	0.217
C2	-0.090	0.086	0.393
C3	1.047	-0.675	-0.308
C4	2.443	-0.155	0.018
C5	-0.238	1.536	-0.053
O6	-2.373	-0.272	-0.251
H7	-1.325	-1.737	0.550
H8	0.112	0.057	1.464
H9	0.994	-1.723	-0.026
H10	0.886	-0.638	-1.381
H11	3.197	-0.775	-0.453
H12	2.588	0.859	-0.333
H13	2.624	-0.168	1.087
H14	-0.408	1.594	-1.121
H15	-1.081	2.003	0.437
H16	0.650	2.106	0.184

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5111	2.4760	3.8586	2.5152	1.1818	1.0968	2.0787	2.5919	2.7677	4.6189	4.2891	4.1236	2.8199	2.7205	3.4533
C2	1.5111		1.5376	2.5719	1.5237	2.3989	2.2076	1.0900	2.1497	2.1509	3.5012	2.8801	2.8126	2.1604	2.1583	2.1612
C3	2.4760	1.5376		1.5252	2.5699	3.4439	2.7366	2.1333	1.0860	1.0859	2.1569	2.1745	2.1658	2.8156	3.5009	2.8525
C4	3.8586	2.5719	1.5252		3.1704	4.8247	4.1211	2.7514	2.1356	2.1485	1.0833	1.0821	1.0846	3.5332	4.1534	2.8907
C5	2.5152	1.5237	2.5699	3.1704		2.8040	3.5005	2.1472	3.4833	2.7845	4.1587	2.9196	3.5205	1.0829	1.0811	1.0817
O6	1.1818	2.3989	3.4439	4.8247	2.8040		1.9713	3.0371	3.6724	3.4686	5.5957	5.0886	5.1737	2.8459	2.7050	3.8703
H7	1.0968	2.2076	2.7366	4.1211	3.5005	1.9713		2.4734	2.3889	3.1346	4.7304	4.7777	4.2827	3.8377	3.7495	4.3361
H8	2.0787	1.0900	2.1333	2.7514	2.1472	3.0371	2.4734		2.4825	3.0296	3.7257	3.1625	2.5499	3.0521	2.5030	2.4751
H9	2.5919	2.1497	1.0860	2.1356	3.4833	3.6724	2.3889	2.4825		1.7394	2.4362	3.0494	2.5125	3.7635	4.2892	3.8498
H10	2.7677	2.1509	1.0859	2.1485	2.7845	3.4686	3.1346	3.0296	1.7394		2.4940	2.4974	3.0554	2.5932	3.7618	3.1683
H11	4.6189	3.5012	2.1569	1.0833	4.1587	5.5957	4.7304	3.7257	2.4362	2.4940		1.7469	1.7515	4.3646	5.1773	3.8976
H12	4.2891	2.8801	2.1745	1.0821	2.9196	5.0886	4.7777	3.1625	3.0494	2.4974	1.7469		1.7526	3.1841	3.9197	2.3624
H13	4.1236	2.8126	2.1658	1.0846	3.5205	5.1737	4.2827	2.5499	2.5125	3.0554	1.7515	1.7526		4.1441	4.3431	3.1441
H14	2.8199	2.1604	2.8156	3.5332	1.0829	2.8459	3.8377	3.0521	3.7635	2.5932	4.3646	3.1841	4.1441		1.7456	1.7562
H15	2.7205	2.1583	3.5009	4.1534	1.0811	2.7050	3.7495	2.5030	4.2892	3.7618	5.1773	3.9197	4.3431	1.7456		1.7520
H16	3.4533	2.1612	2.8525	2.8907	1.0817	3.8703	4.3361	2.4751	3.8498	3.1683	3.8976	2.3624	3.1441	1.7562	1.7520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.611	C1	C2	C5	111.944
C1	C2	H8	104.941	C2	C1	O6	125.508
C2	C1	H7	114.735	C2	C3	C4	114.224
C2	C3	H9	108.820	C2	C3	H10	108.923
C2	C5	H14	110.822	C2	C5	H15	110.757
C2	C5	H16	110.953	C3	C2	C5	114.170
C3	C2	H8	107.327	C3	C4	H11	110.413
C3	C4	H12	111.902	C3	C4	H13	111.046
C4	C3	H9	108.573	C4	C3	H10	109.587
C5	C2	H8	109.346	O6	C1	H7	119.749
H9	C3	H10	106.422	H11	C4	H12	107.562
H11	C4	H13	107.783	H12	C4	H13	107.967
H14	C5	H15	107.539	H14	C5	H16	108.448
H15	C5	H16	108.203

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

using model chemistry: HF/Def2TZVPP

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	0.232
2	C	0.121
3	C	-0.078
4	C	-0.197
5	C	-0.205
6	O	-0.394
7	H	0.031
8	H	0.009
9	H	0.049
10	H	0.052
11	H	0.068
12	H	0.057
13	H	0.050
14	H	0.063
15	H	0.077
16	H	0.064

	x	y	z	Total
	2.874	-0.583	1.007	3.101
CHELPG
AIM
ESP

	x	y	z
x	9.996	-0.227	0.260
y	-0.227	8.708	-0.228
z	0.260	-0.228	7.589

<r²>	202.726
(<r²>)^1/2	14.238

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

using model chemistry: HF/Def2TZVPP

States and conformations

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