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	hartrees
Energy at 0K	-50.157919
Energy at 298.15K	-50.168493
HF Energy	-50.157919
Nuclear repulsion energy	132.327660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3040	42.45
2	A	3134	3035	57.12
3	A	3124	3025	90.25
4	A	3113	3015	72.32
5	A	3072	2975	27.67
6	A	3048	2952	23.02
7	A	3033	2937	33.31
8	A	3020	2925	66.41
9	A	2995	2900	35.99
10	A	2932	2839	123.06
11	A	1669	1616	146.79
12	A	1521	1473	5.62
13	A	1514	1466	16.34
14	A	1510	1462	6.49
15	A	1503	1456	11.89
16	A	1498	1451	0.14
17	A	1434	1389	11.92
18	A	1427	1382	7.73
19	A	1405	1360	0.55
20	A	1375	1332	3.50
21	A	1346	1303	2.43
22	A	1308	1267	2.73
23	A	1272	1232	0.81
24	A	1194	1156	1.80
25	A	1162	1125	2.63
26	A	1116	1081	3.91
27	A	1047	1014	0.15
28	A	1020	988	12.25
29	A	983	952	17.02
30	A	927	898	7.02
31	A	903	875	16.76
32	A	789	764	7.20
33	A	770	746	2.99
34	A	643	623	9.11
35	A	398	385	1.54
36	A	381	369	1.25
37	A	279	270	5.57
38	A	255	247	1.84
39	A	218	211	3.08
40	A	184	178	0.55
41	A	86	83	4.00
42	A	71	69	6.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.385	-0.717	0.210
C2	-0.083	0.077	0.403
C3	1.079	-0.693	-0.322
C4	2.493	-0.144	0.024
C5	-0.236	1.549	-0.058
O6	-2.462	-0.252	-0.234
H7	-1.325	-1.798	0.492
H8	0.134	0.044	1.493
H9	1.034	-1.764	-0.043
H10	0.914	-0.641	-1.414
H11	3.276	-0.749	-0.466
H12	2.618	0.900	-0.310
H13	2.672	-0.176	1.115
H14	-0.412	1.599	-1.146
H15	-1.097	2.028	0.435
H16	0.670	2.134	0.178

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5369	2.5204	3.9237	2.5550	1.2542	1.1188	2.1292	2.6475	2.8155	4.7092	4.3476	4.1919	2.8547	2.7686	3.5135
C2	1.5369		1.5707	2.6124	1.5510	2.4846	2.2503	1.1113	2.1985	2.1937	3.5659	2.9118	2.8568	2.1972	2.1994	2.2017
C3	2.5204	1.5707		1.5554	2.6123	3.5688	2.7682	2.1746	1.1078	1.1059	2.2022	2.2143	2.2070	2.8553	3.5649	2.8990
C4	3.9237	2.6124	1.5554		3.2121	4.9620	4.1865	2.7844	2.1808	2.1929	1.1041	1.1034	1.1058	3.5838	4.2159	2.9214
C5	2.5550	1.5510	2.6123	3.2121		2.8688	3.5626	2.1924	3.5481	2.8211	4.2162	2.9370	3.5792	1.1035	1.1019	1.1028
O6	1.2542	2.4846	3.5688	4.9620	2.8688		2.0517	3.1321	3.8131	3.5968	5.7633	5.2085	5.3089	2.9085	2.7394	3.9576
H7	1.1188	2.2503	2.7682	4.1865	3.5626	2.0517		2.5543	2.4191	3.1601	4.8151	4.8440	4.3585	3.8804	3.8325	4.4194
H8	2.1292	1.1113	2.1746	2.7844	2.1924	3.1321	2.5543		2.5374	3.0869	3.7860	3.1857	2.5755	3.1112	2.5632	2.5257
H9	2.6475	2.1985	1.1078	2.1808	3.5481	3.8131	2.4191	2.5374		1.7762	2.4971	3.1103	2.5588	3.8229	4.3756	3.9205
H10	2.8155	2.1937	1.1059	2.1929	2.8211	3.5968	3.1601	3.0869	1.7762		2.5472	2.5485	3.1154	2.6166	3.8191	3.2082
H11	4.7092	3.5659	2.2022	1.1041	4.2162	5.7633	4.8151	3.7860	2.4971	2.5472		1.7817	1.7864	4.4237	5.2576	3.9386
H12	4.3476	2.9118	2.2143	1.1034	2.9370	5.2085	4.8440	3.1857	3.1103	2.5485	1.7817		1.7867	3.2192	3.9533	2.3570
H13	4.1919	2.8568	2.2070	1.1058	3.5792	5.3089	4.3585	2.5755	2.5588	3.1154	1.7864	1.7867		4.2162	4.4195	3.1976
H14	2.8547	2.1972	2.8553	3.5838	1.1035	2.9085	3.8804	3.1112	3.8229	2.6166	4.4237	3.2192	4.2162		1.7758	1.7911
H15	2.7686	2.1994	3.5649	4.2159	1.1019	2.7394	3.8325	2.5632	4.3756	3.8191	5.2576	3.9533	4.4195	1.7758		1.7886
H16	3.5135	2.2017	2.8990	2.9214	1.1028	3.9576	4.4194	2.5257	3.9205	3.2082	3.9386	2.3570	3.1976	1.7911	1.7886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.390	C1	C2	C5	111.669
C1	C2	H8	105.915	C2	C1	O6	125.488
C2	C1	H7	114.944	C2	C3	C4	113.370
C2	C3	H9	109.101	C2	C3	H10	108.843
C2	C5	H14	110.605	C2	C5	H15	110.868
C2	C5	H16	111.001	C3	C2	C5	113.608
C3	C2	H8	107.101	C3	C4	H11	110.649
C3	C4	H12	111.652	C3	C4	H13	110.934
C4	C3	H9	108.778	C4	C3	H10	109.820
C5	C2	H8	109.776	O6	C1	H7	119.567
H9	C3	H10	106.713	H11	C4	H12	107.623
H11	C4	H13	107.876	H12	C4	H13	107.952
H14	C5	H15	107.258	H14	C5	H16	108.548
H15	C5	H16	108.441

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

using model chemistry: B3LYP/CEP-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	-0.259
2	C	0.135
3	C	-0.263
4	C	-0.431
5	C	-0.553
6	O	-0.094
7	H	0.145
8	H	0.131
9	H	0.129
10	H	0.139
11	H	0.169
12	H	0.140
13	H	0.130
14	H	0.151
15	H	0.179
16	H	0.151

	x	y	z	Total
	3.255	-0.708	1.016	3.483
CHELPG
AIM
ESP

	x	y	z
x	9.810	-0.206	0.334
y	-0.206	7.860	-0.221
z	0.334	-0.221	6.642

<r²>	171.941
(<r²>)^1/2	13.113

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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