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	hartrees
Energy at 0K	-271.558191
Energy at 298.15K	-271.568948
HF Energy	-271.246347
Nuclear repulsion energy	239.720765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3146	20.10
2	A	3137	3137	26.07
3	A	3130	3130	37.17
4	A	3121	3121	37.13
5	A	3073	3073	22.13
6	A	3065	3065	14.34
7	A	3052	3052	23.74
8	A	3036	3036	30.77
9	A	3001	3001	18.18
10	A	2884	2884	130.77
11	A	1792	1792	153.52
12	A	1525	1525	3.76
13	A	1518	1518	10.31
14	A	1513	1513	5.97
15	A	1509	1509	8.78
16	A	1499	1499	0.43
17	A	1439	1439	9.55
18	A	1430	1430	2.35
19	A	1418	1418	3.00
20	A	1388	1388	4.98
21	A	1370	1370	1.30
22	A	1321	1321	2.34
23	A	1284	1284	0.63
24	A	1205	1205	1.61
25	A	1174	1174	3.80
26	A	1128	1128	2.97
27	A	1053	1053	0.04
28	A	1024	1024	11.68
29	A	987	987	7.09
30	A	945	945	2.79
31	A	912	912	18.14
32	A	798	798	6.33
33	A	785	785	2.78
34	A	664	664	7.55
35	A	407	407	0.91
36	A	390	390	0.50
37	A	292	292	5.18
38	A	265	265	0.37
39	A	231	231	2.32
40	A	196	196	0.45
41	A	91	91	2.55
42	A	75	75	3.29

Atom	x (Å)	y (Å)	z (Å)
C1	-1.374	-0.700	0.213
C2	-0.085	0.078	0.397
C3	1.057	-0.681	-0.310
C4	2.452	-0.145	0.016
C5	-0.236	1.529	-0.051
O6	-2.397	-0.255	-0.248
H7	-1.316	-1.763	0.538
H8	0.123	0.041	1.477
H9	1.007	-1.739	-0.027
H10	0.887	-0.640	-1.392
H11	3.221	-0.749	-0.469
H12	2.578	0.885	-0.323
H13	2.636	-0.169	1.094
H14	-0.405	1.581	-1.128
H15	-1.093	1.996	0.436
H16	0.656	2.111	0.188

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5166	2.4860	3.8706	2.5171	1.2080	1.1129	2.0943	2.6084	2.7733	4.6453	4.2917	4.1396	2.8178	2.7199	3.4675
C2	1.5166		1.5424	2.5748	1.5259	2.4236	2.2192	1.1011	2.1619	2.1585	3.5163	2.8744	2.8200	2.1646	2.1669	2.1738
C3	2.4860	1.5424		1.5298	2.5736	3.4808	2.7416	2.1414	1.0959	1.0959	2.1713	2.1836	2.1742	2.8149	3.5135	2.8646
C4	3.8706	2.5748	1.5298		3.1668	4.8576	4.1333	2.7552	2.1519	2.1623	1.0922	1.0916	1.0936	3.5286	4.1622	2.8886
C5	2.5171	1.5259	2.5736	3.1668		2.8101	3.5147	2.1630	3.4966	2.7869	4.1612	2.8996	3.5272	1.0924	1.0907	1.0909
O6	1.2080	2.4236	3.4808	4.8576	2.8101		2.0155	3.0687	3.7202	3.4992	5.6444	5.1051	5.2101	2.8482	2.6903	3.8874
H7	1.1129	2.2192	2.7416	4.1333	3.5147	2.0155		2.4912	2.3904	3.1362	4.7563	4.7871	4.2973	3.8451	3.7671	4.3611
H8	2.0943	1.1011	2.1414	2.7552	2.1630	3.0687	2.4912		2.4922	3.0459	3.7430	3.1595	2.5508	3.0724	2.5270	2.4965
H9	2.6084	2.1619	1.0959	2.1519	3.4966	3.7202	2.3904	2.4922		1.7559	2.4651	3.0726	2.5250	3.7718	4.3097	3.8721
H10	2.7733	2.1585	1.0959	2.1623	2.7869	3.4992	3.1362	3.0459	1.7559		2.5118	2.5154	3.0755	2.5831	3.7699	3.1812
H11	4.6453	3.5163	2.1713	1.0922	4.1612	5.6444	4.7563	3.7430	2.4651	2.5118		1.7621	1.7670	4.3605	5.1929	3.8980
H12	4.2917	2.8744	2.1836	1.0916	2.8996	5.1051	4.7871	3.1595	3.0726	2.5154	1.7621		1.7672	3.1677	3.9101	2.3369
H13	4.1396	2.8200	2.1742	1.0936	3.5272	5.2101	4.2973	2.5508	2.5250	3.0755	1.7670	1.7672		4.1535	4.3619	3.1531
H14	2.8178	2.1646	2.8149	3.5286	1.0924	2.8482	3.8451	3.0724	3.7718	2.5831	4.3605	3.1677	4.1535		1.7587	1.7724
H15	2.7199	2.1669	3.5135	4.1622	1.0907	2.6903	3.7671	2.5270	4.3097	3.7699	5.1929	3.9101	4.3619	1.7587		1.7700
H16	3.4675	2.1738	2.8646	2.8886	1.0909	3.8874	4.3611	2.4965	3.8721	3.1812	3.8980	2.3369	3.1531	1.7724	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.720	C1	C2	C5	111.646
C1	C2	H8	105.166	C2	C1	O6	125.247
C2	C1	H7	114.249	C2	C3	C4	113.876
C2	C3	H9	108.876	C2	C3	H10	108.621
C2	C5	H14	110.427	C2	C5	H15	110.714
C2	C5	H16	111.253	C3	C2	C5	114.022
C3	C2	H8	107.023	C3	C4	H11	110.695
C3	C4	H12	111.724	C3	C4	H13	110.853
C4	C3	H9	108.957	C4	C3	H10	109.773
C5	C2	H8	109.791	O6	C1	H7	120.501
H9	C3	H10	106.473	H11	C4	H12	107.586
H11	C4	H13	107.879	H12	C4	H13	107.946
H14	C5	H15	107.339	H14	C5	H16	108.540
H15	C5	H16	108.448

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

using model chemistry: B2PLYP/6-311G**

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	0.201
2	C	-0.259
3	C	-0.231
4	C	-0.278
5	C	-0.250
6	O	-0.272
7	H	0.070
8	H	0.126
9	H	0.110
10	H	0.118
11	H	0.113
12	H	0.111
13	H	0.103
14	H	0.111
15	H	0.119
16	H	0.107

	x	y	z	Total
	2.471	-0.490	0.809	2.646
CHELPG
AIM
ESP

	x	y	z
x	10.027	-0.267	0.267
y	-0.267	8.754	-0.271
z	0.267	-0.271	7.410

<r²>	204.204
(<r²>)^1/2	14.290

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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