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	hartrees
Energy at 0K	-271.514033
Energy at 298.15K	-271.524762
HF Energy	-271.205628
Nuclear repulsion energy	239.132781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3151	18.48
2	A	3141	3141	24.81
3	A	3135	3135	32.45
4	A	3126	3126	35.63
5	A	3080	3080	20.32
6	A	3064	3064	15.32
7	A	3051	3051	24.48
8	A	3039	3039	29.40
9	A	3002	3002	19.09
10	A	2904	2904	111.59
11	A	1760	1760	173.07
12	A	1498	1498	3.02
13	A	1492	1492	10.28
14	A	1486	1486	4.65
15	A	1481	1481	7.71
16	A	1474	1474	0.44
17	A	1421	1421	8.37
18	A	1405	1405	1.78
19	A	1396	1396	3.23
20	A	1369	1369	4.21
21	A	1353	1353	1.42
22	A	1305	1305	2.35
23	A	1265	1265	0.63
24	A	1192	1192	1.60
25	A	1166	1166	2.93
26	A	1115	1115	2.37
27	A	1050	1050	0.22
28	A	1018	1018	11.97
29	A	972	972	5.99
30	A	936	936	4.38
31	A	911	911	16.34
32	A	792	792	5.53
33	A	777	777	1.84
34	A	659	659	7.72
35	A	406	406	0.81
36	A	386	386	0.64
37	A	288	288	4.76
38	A	266	266	0.49
39	A	231	231	2.73
40	A	196	196	0.39
41	A	92	92	2.40
42	A	73	73	4.95

Atom	x (Å)	y (Å)	z (Å)
C1	-1.376	-0.693	0.228
C2	-0.086	0.083	0.403
C3	1.048	-0.688	-0.308
C4	2.448	-0.154	0.008
C5	-0.222	1.536	-0.047
O6	-2.399	-0.257	-0.267
H7	-1.336	-1.751	0.586
H8	0.127	0.044	1.489
H9	0.996	-1.749	-0.018
H10	0.870	-0.651	-1.395
H11	3.217	-0.772	-0.475
H12	2.581	0.877	-0.347
H13	2.637	-0.167	1.091
H14	-0.390	1.590	-1.131
H15	-1.077	2.019	0.443
H16	0.682	2.108	0.195

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5157	2.4825	3.8679	2.5255	1.2172	1.1171	2.0959	2.6075	2.7710	4.6464	4.2951	4.1377	2.8337	2.7368	3.4762
C2	1.5157		1.5450	2.5755	1.5276	2.4318	2.2271	1.1069	2.1690	2.1646	3.5226	2.8815	2.8191	2.1718	2.1748	2.1758
C3	2.4825	1.5450		1.5315	2.5749	3.4740	2.7595	2.1481	1.1015	1.1015	2.1764	2.1904	2.1803	2.8165	3.5221	2.8645
C4	3.8679	2.5755	1.5315		3.1606	4.8557	4.1480	2.7602	2.1576	2.1690	1.0983	1.0976	1.0997	3.5202	4.1633	2.8756
C5	2.5255	1.5276	2.5749	3.1606		2.8287	3.5282	2.1697	3.5042	2.7916	4.1637	2.8951	3.5170	1.0983	1.0968	1.0968
O6	1.2172	2.4318	3.4740	4.8557	2.8287		2.0217	3.0907	3.7164	3.4804	5.6427	5.1074	5.2159	2.8620	2.7255	3.9112
H7	1.1171	2.2271	2.7595	4.1480	3.5282	2.0217		2.4858	2.4089	3.1625	4.7762	4.8079	4.3066	3.8732	3.7810	4.3725
H8	2.0959	1.1069	2.1481	2.7602	2.1697	3.0907	2.4858		2.4982	3.0578	3.7507	3.1754	2.5494	3.0854	2.5381	2.4985
H9	2.6075	2.1690	1.1015	2.1576	3.5042	3.7164	2.4089	2.4982		1.7659	2.4690	3.0845	2.5349	3.7825	4.3248	3.8759
H10	2.7710	2.1646	1.1015	2.1690	2.7916	3.4804	3.1625	3.0578	1.7659		2.5231	2.5212	3.0879	2.5839	3.7805	3.1895
H11	4.6464	3.5226	2.1764	1.0983	4.1637	5.6427	4.7762	3.7507	2.4690	2.5231		1.7713	1.7767	4.3605	5.2021	3.8944
H12	4.2951	2.8815	2.1904	1.0976	2.8951	5.1074	4.8079	3.1754	3.0845	2.5212	1.7713		1.7778	3.1543	3.9123	2.3271
H13	4.1377	2.8191	2.1803	1.0997	3.5170	5.2159	4.3066	2.5494	2.5349	3.0879	1.7767	1.7778		4.1455	4.3573	3.1304
H14	2.8337	2.1718	2.8165	3.5202	1.0983	2.8620	3.8732	3.0854	3.7825	2.5839	4.3605	3.1543	4.1455		1.7700	1.7823
H15	2.7368	2.1748	3.5221	4.1633	1.0968	2.7255	3.7810	2.5381	4.3248	3.7805	5.2021	3.9123	4.3573	1.7700		1.7786
H16	3.4762	2.1758	2.8645	2.8756	1.0968	3.9112	4.3725	2.4985	3.8759	3.1895	3.8944	2.3271	3.1304	1.7823	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.399	C1	C2	C5	112.167
C1	C2	H8	105.028	C2	C1	O6	125.350
C2	C1	H7	114.692	C2	C3	C4	113.683
C2	C3	H9	108.932	C2	C3	H10	108.591
C2	C5	H14	110.526	C2	C5	H15	110.861
C2	C5	H16	110.937	C3	C2	C5	113.860
C3	C2	H8	107.036	C3	C4	H11	110.632
C3	C4	H12	111.785	C3	C4	H13	110.850
C4	C3	H9	108.970	C4	C3	H10	109.857
C5	C2	H8	109.858	O6	C1	H7	119.955
H9	C3	H10	106.562	H11	C4	H12	107.540
H11	C4	H13	107.867	H12	C4	H13	108.008
H14	C5	H15	107.482	H14	C5	H16	108.571
H15	C5	H16	108.354

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

using model chemistry: B2PLYP/aug-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	1.079
2	C	-0.340
3	C	0.885
4	C	0.653
5	C	0.913
6	O	-0.548
7	H	-0.297
8	H	-0.354
9	H	-0.437
10	H	-0.315
11	H	-0.207
12	H	-0.231
13	H	-0.197
14	H	-0.156
15	H	-0.217
16	H	-0.232

	x	y	z	Total
	2.736	-0.477	0.927	2.927
CHELPG
AIM
ESP

	x	y	z
x	11.461	-0.172	0.306
y	-0.172	9.825	-0.267
z	0.306	-0.267	8.433

<r²>	204.945
(<r²>)^1/2	14.316

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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