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	hartrees
Energy at 0K	-271.602381
Energy at 298.15K	-271.612966
HF Energy	-271.602381
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3092	3031	23.29
2	A	3083	3022	28.54
3	A	3073	3012	45.49
4	A	3062	3002	44.06
5	A	3013	2954	25.13
6	A	3009	2950	16.77
7	A	2991	2932	30.06
8	A	2973	2915	35.92
9	A	2926	2868	22.71
10	A	2782	2728	162.35
11	A	1777	1742	160.58
12	A	1514	1484	2.83
13	A	1505	1476	7.70
14	A	1499	1470	4.71
15	A	1495	1466	6.69
16	A	1485	1455	0.34
17	A	1421	1393	7.95
18	A	1415	1387	0.49
19	A	1400	1372	3.11
20	A	1361	1334	9.42
21	A	1343	1317	0.35
22	A	1299	1274	2.22
23	A	1259	1235	0.68
24	A	1180	1157	1.87
25	A	1143	1121	3.32
26	A	1102	1081	4.20
27	A	1031	1011	0.43
28	A	1004	984	10.65
29	A	969	950	8.65
30	A	922	904	3.66
31	A	886	869	22.58
32	A	781	766	5.42
33	A	768	753	3.11
34	A	650	637	6.22
35	A	402	394	0.97
36	A	380	373	0.44
37	A	292	286	4.25
38	A	266	261	0.44
39	A	232	227	2.78
40	A	191	187	0.38
41	A	85	84	2.30
42	A	63	62	2.45

Atom	x (Å)	y (Å)	z (Å)
C1	-1.379	-0.697	0.222
C2	-0.086	0.084	0.400
C3	1.058	-0.686	-0.313
C4	2.458	-0.152	0.014
C5	-0.229	1.540	-0.050
O6	-2.410	-0.261	-0.256
H7	-1.316	-1.765	0.566
H8	0.132	0.045	1.486
H9	1.002	-1.751	-0.030
H10	0.884	-0.643	-1.401
H11	3.231	-0.765	-0.473
H12	2.589	0.883	-0.329
H13	2.644	-0.174	1.099
H14	-0.403	1.592	-1.134
H15	-1.086	2.017	0.443
H16	0.674	2.118	0.186

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5217	2.4947	3.8816	2.5305	1.2174	1.1236	2.1059	2.6160	2.7855	4.6628	4.3073	4.1513	2.8345	2.7395	3.4847
C2	1.5217		1.5512	2.5837	1.5310	2.4400	2.2273	1.1088	2.1756	2.1702	3.5329	2.8854	2.8299	2.1744	2.1775	2.1817
C3	2.4947	1.5512		1.5341	2.5847	3.4943	2.7516	2.1508	1.1032	1.1025	2.1808	2.1929	2.1846	2.8278	3.5318	2.8735
C4	3.8816	2.5837	1.5341		3.1770	4.8774	4.1415	2.7598	2.1627	2.1724	1.0997	1.0989	1.1009	3.5423	4.1780	2.8930
C5	2.5305	1.5310	2.5847	3.1770		2.8361	3.5336	2.1736	3.5140	2.7985	4.1793	2.9079	3.5380	1.0992	1.0977	1.0977
O6	1.2174	2.4400	3.4943	4.8774	2.8361		2.0336	3.0973	3.7303	3.5087	5.6680	5.1296	5.2339	2.8698	2.7262	3.9200
H7	1.1236	2.2273	2.7516	4.1415	3.5336	2.0336		2.4944	2.3936	3.1574	4.7705	4.8030	4.3013	3.8725	3.7914	4.3798
H8	2.1059	1.1088	2.1508	2.7598	2.1736	3.0973	2.4944		2.5063	3.0614	3.7546	3.1677	2.5512	3.0894	2.5419	2.5059
H9	2.6160	2.1756	1.1032	2.1627	3.5140	3.7303	2.3936	2.5063		1.7662	2.4773	3.0899	2.5412	3.7905	4.3340	3.8887
H10	2.7855	2.1702	1.1025	2.1724	2.7985	3.5087	3.1574	3.0614	1.7662		2.5262	2.5269	3.0928	2.5930	3.7894	3.1913
H11	4.6628	3.5329	2.1808	1.0997	4.1793	5.6680	4.7705	3.7546	2.4773	2.5262		1.7742	1.7790	4.3813	5.2171	3.9095
H12	4.3073	2.8854	2.1929	1.0989	2.9079	5.1296	4.8030	3.1677	3.0899	2.5269	1.7742		1.7777	3.1787	3.9235	2.3367
H13	4.1513	2.8299	2.1846	1.1009	3.5380	5.2339	4.3013	2.5512	2.5412	3.0928	1.7790	1.7777		4.1703	4.3761	3.1577
H14	2.8345	2.1744	2.8278	3.5423	1.0992	2.8698	3.8725	3.0894	3.7905	2.5930	4.3813	3.1787	4.1703		1.7708	1.7826
H15	2.7395	2.1775	3.5318	4.1780	1.0977	2.7262	3.7914	2.5419	4.3340	3.7894	5.2171	3.9235	4.3761	1.7708		1.7816
H16	3.4847	2.1817	2.8735	2.8930	1.0977	3.9200	4.3798	2.5059	3.8887	3.1913	3.9095	2.3367	3.1577	1.7826	1.7816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.708	C1	C2	C5	111.879
C1	C2	H8	105.449	C2	C1	O6	125.670
C2	C1	H7	113.515	C2	C3	C4	113.844
C2	C3	H9	108.983	C2	C3	H10	108.602
C2	C5	H14	110.542	C2	C5	H15	110.788
C2	C5	H16	111.056	C3	C2	C5	113.926
C3	C2	H8	106.846	C3	C4	H11	110.634
C3	C4	H12	111.745	C3	C4	H13	110.940
C4	C3	H9	108.998	C4	C3	H10	109.732
C5	C2	H8	109.573	O6	C1	H7	120.766
H9	C3	H10	106.415	H11	C4	H12	107.629
H11	C4	H13	107.873	H12	C4	H13	107.858
H14	C5	H15	107.480	H14	C5	H16	108.452
H15	C5	H16	108.409

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

using model chemistry: B97D3/6-31G*

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	0.238
2	C	-0.158
3	C	-0.275
4	C	-0.458
5	C	-0.457
6	O	-0.372
7	H	0.096
8	H	0.150
9	H	0.143
10	H	0.153
11	H	0.155
12	H	0.159
13	H	0.150
14	H	0.160
15	H	0.166
16	H	0.150

	x	y	z	Total
	2.511	-0.358	0.786	2.655
CHELPG
AIM
ESP

	x	y	z
x	9.862	-0.200	0.281
y	-0.200	8.337	-0.291
z	0.281	-0.291	7.003

<r²>	205.198
(<r²>)^1/2	14.325

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

using model chemistry: B97D3/6-31G*

States and conformations

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