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	hartrees
Energy at 0K	-271.489904
Energy at 298.15K	-271.500607
HF Energy	-271.489904
Nuclear repulsion energy	239.950464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3021	15.22
2	A	3154	3012	21.16
3	A	3148	3005	29.27
4	A	3138	2997	34.27
5	A	3088	2948	18.50
6	A	3073	2934	16.96
7	A	3060	2921	27.07
8	A	3044	2906	31.24
9	A	3001	2865	19.51
10	A	2908	2777	113.71
11	A	1841	1757	209.57
12	A	1510	1442	5.52
13	A	1503	1435	13.69
14	A	1499	1431	7.83
15	A	1492	1425	10.46
16	A	1484	1417	0.94
17	A	1432	1367	9.36
18	A	1419	1355	4.99
19	A	1408	1345	4.58
20	A	1377	1315	4.02
21	A	1361	1300	2.08
22	A	1309	1250	2.71
23	A	1270	1213	0.71
24	A	1196	1142	1.80
25	A	1174	1121	3.05
26	A	1124	1073	1.85
27	A	1058	1010	0.07
28	A	1024	978	13.97
29	A	978	934	9.35
30	A	942	900	8.45
31	A	916	875	14.52
32	A	799	763	6.77
33	A	783	747	2.63
34	A	660	630	7.36
35	A	405	387	1.01
36	A	391	373	0.80
37	A	284	271	5.12
38	A	267	255	0.48
39	A	228	217	2.97
40	A	194	185	0.51
41	A	92	88	3.14
42	A	74	70	4.29

Atom	x (Å)	y (Å)	z (Å)
C1	-1.364	-0.703	0.203
C2	-0.086	0.079	0.382
C3	1.060	-0.673	-0.318
C4	2.447	-0.147	0.030
C5	-0.238	1.528	-0.055
O6	-2.403	-0.258	-0.226
H7	-1.297	-1.774	0.501
H8	0.119	0.037	1.466
H9	1.003	-1.738	-0.051
H10	0.903	-0.619	-1.404
H11	3.223	-0.743	-0.459
H12	2.581	0.891	-0.289
H13	2.625	-0.191	1.111
H14	-0.407	1.589	-1.135
H15	-1.096	1.995	0.434
H16	0.656	2.109	0.188

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5093	2.4792	3.8551	2.5124	1.2092	1.1143	2.0842	2.5959	2.7800	4.6348	4.2834	4.1233	2.8212	2.7214	3.4624
C2	1.5093		1.5388	2.5669	1.5207	2.4195	2.2177	1.1047	2.1621	2.1574	3.5117	2.8673	2.8204	2.1641	2.1668	2.1699
C3	2.4792	1.5388		1.5241	2.5687	3.4888	2.7272	2.1386	1.0986	1.0983	2.1691	2.1824	2.1739	2.8174	3.5122	2.8570
C4	3.8551	2.5669	1.5241		3.1656	4.8581	4.1094	2.7414	2.1495	2.1593	1.0944	1.0942	1.0960	3.5381	4.1602	2.8854
C5	2.5124	1.5207	2.5687	3.1656		2.8120	3.5125	2.1600	3.4934	2.7807	4.1593	2.8997	3.5371	1.0948	1.0930	1.0932
O6	1.2092	2.4195	3.4888	4.8581	2.8120		2.0132	3.0519	3.7180	3.5283	5.6519	5.1155	5.2037	2.8673	2.6872	3.8899
H7	1.1143	2.2177	2.7272	4.1094	3.5125	2.0132		2.4937	2.3660	3.1312	4.7347	4.7718	4.2737	3.8449	3.7757	4.3584
H8	2.0842	1.1047	2.1386	2.7414	2.1600	3.0519	2.4937		2.4969	3.0470	3.7353	3.1422	2.5416	3.0747	2.5255	2.4937
H9	2.5959	2.1621	1.0986	2.1495	3.4934	3.7180	2.3660	2.4969		1.7576	2.4663	3.0749	2.5247	3.7724	4.3102	3.8700
H10	2.7800	2.1574	1.0983	2.1593	2.7807	3.5283	3.1312	3.0470	1.7576		2.5077	2.5179	3.0777	2.5821	3.7700	3.1687
H11	4.6348	3.5117	2.1691	1.0944	4.1593	5.6519	4.7347	3.7353	2.4663	2.5077		1.7639	1.7686	4.3675	5.1918	3.8921
H12	4.2834	2.8673	2.1824	1.0942	2.8997	5.1155	4.7718	3.1422	3.0749	2.5179	1.7639		1.7694	3.1834	3.9073	2.3282
H13	4.1233	2.8204	2.1739	1.0960	3.5371	5.2037	4.2737	2.5416	2.5247	3.0777	1.7686	1.7694		4.1722	4.3690	3.1660
H14	2.8212	2.1641	2.8174	3.5381	1.0948	2.8673	3.8449	3.0747	3.7724	2.5821	4.3675	3.1834	4.1722		1.7611	1.7745
H15	2.7214	2.1668	3.5122	4.1602	1.0930	2.6872	3.7757	2.5255	4.3102	3.7700	5.1918	3.9073	4.3690	1.7611		1.7728
H16	3.4624	2.1699	2.8570	2.8854	1.0932	3.8899	4.3584	2.4937	3.8700	3.1687	3.8921	2.3282	3.1660	1.7745	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.842	C1	C2	C5	112.025
C1	C2	H8	104.688	C2	C1	O6	125.388
C2	C1	H7	114.567	C2	C3	C4	113.872
C2	C3	H9	108.978	C2	C3	H10	108.637
C2	C5	H14	110.615	C2	C5	H15	110.935
C2	C5	H16	111.172	C3	C2	C5	114.187
C3	C2	H8	106.845	C3	C4	H11	110.802
C3	C4	H12	111.881	C3	C4	H13	111.082
C4	C3	H9	109.010	C4	C3	H10	109.792
C5	C2	H8	109.702	O6	C1	H7	120.044
H9	C3	H10	106.272	H11	C4	H12	107.410
H11	C4	H13	107.693	H12	C4	H13	107.786
H14	C5	H15	107.220	H14	C5	H16	108.398
H15	C5	H16	108.368

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

using model chemistry: HSEh1PBE/6-31+G**

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	0.078
2	C	0.130
3	C	-0.210
4	C	-0.639
5	C	-0.649
6	O	-0.372
7	H	0.119
8	H	0.178
9	H	0.161
10	H	0.175
11	H	0.171
12	H	0.168
13	H	0.165
14	H	0.180
15	H	0.185
16	H	0.160

	x	y	z	Total
	2.852	-0.489	0.858	3.019
CHELPG
AIM
ESP

	x	y	z
x	10.719	-0.229	0.334
y	-0.229	9.128	-0.248
z	0.334	-0.248	7.733

<r²>	203.986
(<r²>)^1/2	14.282

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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