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	hartrees
Energy at 0K	-271.743824
Energy at 298.15K	-271.754519
HF Energy	-271.743824
Nuclear repulsion energy	239.878862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	3018	17.62
2	A	3123	3007	23.88
3	A	3116	3001	34.36
4	A	3107	2993	36.11
5	A	3058	2945	20.12
6	A	3050	2938	14.71
7	A	3037	2925	25.27
8	A	3021	2909	29.74
9	A	2978	2868	17.73
10	A	2855	2750	131.64
11	A	1830	1762	187.65
12	A	1503	1448	4.91
13	A	1497	1441	12.50
14	A	1492	1437	6.56
15	A	1486	1431	9.93
16	A	1478	1424	0.78
17	A	1422	1370	9.78
18	A	1410	1358	3.77
19	A	1400	1348	4.23
20	A	1369	1319	4.44
21	A	1353	1303	1.66
22	A	1305	1256	2.84
23	A	1266	1220	0.75
24	A	1190	1146	2.08
25	A	1166	1123	3.71
26	A	1119	1077	2.28
27	A	1048	1009	0.03
28	A	1016	979	13.77
29	A	976	940	8.94
30	A	938	904	5.15
31	A	907	873	19.18
32	A	792	763	8.01
33	A	779	750	2.64
34	A	658	634	7.08
35	A	402	387	1.13
36	A	389	374	0.61
37	A	283	273	5.68
38	A	264	254	0.42
39	A	224	216	2.19
40	A	188	181	0.55
41	A	93	89	2.67
42	A	76	73	3.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.366	-0.705	0.199
C2	-0.086	0.081	0.378
C3	1.064	-0.669	-0.320
C4	2.453	-0.147	0.034
C5	-0.246	1.531	-0.056
O6	-2.403	-0.263	-0.221
H7	-1.288	-1.778	0.495
H8	0.117	0.038	1.462
H9	1.005	-1.733	-0.058
H10	0.912	-0.612	-1.405
H11	3.228	-0.741	-0.459
H12	2.590	0.892	-0.277
H13	2.630	-0.199	1.113
H14	-0.414	1.593	-1.135
H15	-1.108	1.989	0.432
H16	0.641	2.119	0.189

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5128	2.4857	3.8637	2.5140	1.2028	1.1158	2.0849	2.5972	2.7881	4.6413	4.2934	4.1311	2.8235	2.7165	3.4652
C2	1.5128		1.5402	2.5726	1.5221	2.4179	2.2168	1.1034	2.1606	2.1578	3.5153	2.8723	2.8281	2.1647	2.1656	2.1729
C3	2.4857	1.5402		1.5255	2.5732	3.4922	2.7257	2.1384	1.0973	1.0970	2.1694	2.1831	2.1745	2.8219	3.5138	2.8656
C4	3.8637	2.5726	1.5255		3.1791	4.8643	4.1075	2.7443	2.1492	2.1596	1.0934	1.0930	1.0948	3.5515	4.1718	2.9062
C5	2.5140	1.5221	2.5732	3.1791		2.8107	3.5127	2.1597	3.4946	2.7839	4.1697	2.9154	3.5542	1.0937	1.0918	1.0921
O6	1.2028	2.4179	3.4922	4.8643	2.8107		2.0126	3.0455	3.7148	3.5371	5.6561	5.1256	5.2079	2.8708	2.6789	3.8874
H7	1.1158	2.2168	2.7257	4.1075	3.5127	2.0126		2.4918	2.3594	3.1321	4.7309	4.7716	4.2699	3.8457	3.7721	4.3597
H8	2.0849	1.1034	2.1384	2.7443	2.1597	3.0455	2.4918		2.4969	3.0455	3.7382	3.1416	2.5487	3.0734	2.5236	2.4955
H9	2.5972	2.1606	1.0973	2.1492	3.4946	3.7148	2.3594	2.4969		1.7546	2.4668	3.0738	2.5229	3.7726	4.3075	3.8770
H10	2.7881	2.1578	1.0970	2.1596	2.7839	3.5371	3.1321	3.0455	1.7546		2.5053	2.5204	3.0768	2.5870	3.7709	3.1743
H11	4.6413	3.5153	2.1694	1.0934	4.1697	5.6561	4.7309	3.7382	2.4668	2.5053		1.7621	1.7667	4.3777	5.2005	3.9107
H12	4.2934	2.8723	2.1831	1.0930	2.9154	5.1256	4.7716	3.1416	3.0738	2.5204	1.7621		1.7675	3.2018	3.9223	2.3505
H13	4.1311	2.8281	2.1745	1.0948	3.5542	5.2079	4.2699	2.5487	2.5229	3.0768	1.7667	1.7675		4.1874	4.3853	3.1922
H14	2.8235	2.1647	2.8219	3.5515	1.0937	2.8708	3.8457	3.0734	3.7726	2.5870	4.3777	3.2018	4.1874		1.7591	1.7724
H15	2.7165	2.1656	3.5138	4.1718	1.0918	2.6789	3.7721	2.5236	4.3075	3.7709	5.2005	3.9223	4.3853	1.7591		1.7705
H16	3.4652	2.1729	2.8656	2.9062	1.0921	3.8874	4.3597	2.4955	3.8770	3.1743	3.9107	2.3505	3.1922	1.7724	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.013	C1	C2	C5	111.855
C1	C2	H8	104.587	C2	C1	O6	125.452
C2	C1	H7	114.136	C2	C3	C4	114.103
C2	C3	H9	108.845	C2	C3	H10	108.651
C2	C5	H14	110.630	C2	C5	H15	110.806
C2	C5	H16	111.374	C3	C2	C5	114.342
C3	C2	H8	106.818	C3	C4	H11	110.782
C3	C4	H12	111.909	C3	C4	H13	111.108
C4	C3	H9	108.966	C4	C3	H10	109.792
C5	C2	H8	109.658	O6	C1	H7	120.412
H9	C3	H10	106.182	H11	C4	H12	107.393
H11	C4	H13	107.678	H12	C4	H13	107.779
H14	C5	H15	107.199	H14	C5	H16	108.364
H15	C5	H16	108.326

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

using model chemistry: B3PW91/6-311G**

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	0.212
2	C	-0.302
3	C	-0.268
4	C	-0.319
5	C	-0.290
6	O	-0.285
7	H	0.080
8	H	0.148
9	H	0.128
10	H	0.137
11	H	0.128
12	H	0.126
13	H	0.119
14	H	0.128
15	H	0.137
16	H	0.123

	x	y	z	Total
	2.593	-0.463	0.766	2.743
CHELPG
AIM
ESP

	x	y	z
x	10.177	-0.266	0.249
y	-0.266	8.834	-0.244
z	0.249	-0.244	7.410

<r²>	204.047
(<r²>)^1/2	14.285

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

using model chemistry: B3PW91/6-311G**

States and conformations

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