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	hartrees
Energy at 0K	-271.700862
Energy at 298.15K	-271.711446
HF Energy	-271.700862
Nuclear repulsion energy	239.261186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3066	3026	21.82
2	A	3057	3017	27.05
3	A	3049	3009	40.09
4	A	3039	2999	40.56
5	A	2992	2953	20.69
6	A	2989	2950	18.64
7	A	2973	2935	29.99
8	A	2957	2919	31.14
9	A	2910	2873	20.05
10	A	2762	2726	146.13
11	A	1753	1730	204.14
12	A	1484	1464	3.20
13	A	1475	1456	10.44
14	A	1470	1451	4.89
15	A	1465	1446	7.49
16	A	1457	1438	0.19
17	A	1397	1379	7.81
18	A	1389	1371	0.54
19	A	1376	1359	2.54
20	A	1340	1323	8.05
21	A	1322	1305	0.88
22	A	1282	1265	3.52
23	A	1241	1225	1.63
24	A	1166	1150	1.69
25	A	1131	1116	2.75
26	A	1090	1076	3.18
27	A	1018	1005	0.38
28	A	992	979	11.83
29	A	959	947	8.39
30	A	917	905	2.06
31	A	875	864	26.45
32	A	773	763	5.23
33	A	760	750	3.16
34	A	649	641	5.96
35	A	398	392	0.96
36	A	379	374	0.47
37	A	284	281	4.20
38	A	267	264	0.42
39	A	225	222	2.46
40	A	189	186	0.32
41	A	85	84	3.02
42	A	64	63	3.12

Atom	x (Å)	y (Å)	z (Å)
C1	-1.375	-0.690	0.229
C2	-0.087	0.092	0.396
C3	1.048	-0.680	-0.319
C4	2.449	-0.166	0.018
C5	-0.223	1.546	-0.050
O6	-2.400	-0.272	-0.259
H7	-1.313	-1.747	0.594
H8	0.132	0.049	1.477
H9	0.980	-1.743	-0.051
H10	0.878	-0.622	-1.402
H11	3.215	-0.773	-0.476
H12	2.591	0.870	-0.306
H13	2.633	-0.207	1.098
H14	-0.402	1.601	-1.129
H15	-1.068	2.030	0.446
H16	0.683	2.112	0.179

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5164	2.4844	3.8665	2.5309	1.2089	1.1198	2.0923	2.5951	2.7824	4.6447	4.2952	4.1299	2.8358	2.7459	3.4776
C2	1.5164		1.5476	2.5776	1.5266	2.4308	2.2187	1.1044	2.1692	2.1618	3.5230	2.8754	2.8252	2.1681	2.1722	2.1730
C3	2.4844	1.5476		1.5306	2.5768	3.4722	2.7465	2.1444	1.0983	1.0979	2.1747	2.1867	2.1780	2.8214	3.5218	2.8597
C4	3.8665	2.5776	1.5306		3.1741	4.8583	4.1213	2.7474	2.1566	2.1667	1.0948	1.0939	1.0961	3.5449	4.1682	2.8872
C5	2.5309	1.5266	2.5768	3.1741		2.8438	3.5276	2.1676	3.5016	2.7815	4.1684	2.9049	3.5422	1.0945	1.0931	1.0929
O6	1.2089	2.4308	3.4722	4.8583	2.8438		2.0208	3.0864	3.6918	3.4890	5.6411	5.1197	5.2128	2.8739	2.7514	3.9219
H7	1.1198	2.2187	2.7465	4.1213	3.5276	2.0208		2.4687	2.3815	3.1697	4.7528	4.7845	4.2652	3.8739	3.7875	4.3645
H8	2.0923	1.1044	2.1444	2.7474	2.1676	3.0864	2.4687		2.5036	3.0495	3.7413	3.1463	2.5429	3.0797	2.5343	2.4989
H9	2.5951	2.1692	1.0983	2.1566	3.5016	3.6918	2.3815	2.5036		1.7586	2.4728	3.0796	2.5317	3.7753	4.3211	3.8734
H10	2.7824	2.1618	1.0979	2.1667	2.7815	3.4890	3.1697	3.0495	1.7586		2.5184	2.5219	3.0825	2.5795	3.7726	3.1645
H11	4.6447	3.5230	2.1747	1.0948	4.1684	5.6411	4.7528	3.7413	2.4728	2.5184		1.7656	1.7705	4.3753	5.2006	3.8943
H12	4.2952	2.8754	2.1867	1.0939	2.9049	5.1197	4.7845	3.1463	3.0796	2.5219	1.7656		1.7697	3.1885	3.9109	2.3279
H13	4.1299	2.8252	2.1780	1.0961	3.5422	5.2128	4.2652	2.5429	2.5317	3.0825	1.7705	1.7697		4.1758	4.3730	3.1665
H14	2.8358	2.1681	2.8214	3.5449	1.0945	2.8739	3.8739	3.0797	3.7753	2.5795	4.3753	3.1885	4.1758		1.7630	1.7744
H15	2.7459	2.1722	3.5218	4.1682	1.0931	2.7514	3.7875	2.5343	4.3211	3.7726	5.2006	3.9109	4.3730	1.7630		1.7729
H16	3.4776	2.1730	2.8597	2.8872	1.0929	3.9219	4.3645	2.4989	3.8734	3.1645	3.8943	2.3279	3.1665	1.7744	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.553	C1	C2	C5	112.369
C1	C2	H8	105.065	C2	C1	O6	125.807
C2	C1	H7	113.648	C2	C3	C4	113.799
C2	C3	H9	108.960	C2	C3	H10	108.532
C2	C5	H14	110.591	C2	C5	H15	110.876
C2	C5	H16	110.979	C3	C2	C5	113.895
C3	C2	H8	106.849	C3	C4	H11	110.644
C3	C4	H12	111.790	C3	C4	H13	110.949
C4	C3	H9	109.063	C4	C3	H10	109.775
C5	C2	H8	109.598	O6	C1	H7	120.442
H9	C3	H10	106.450	H11	C4	H12	107.597
H11	C4	H13	107.848	H12	C4	H13	107.849
H14	C5	H15	107.481	H14	C5	H16	108.434
H15	C5	H16	108.363

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.366
2	C	-0.159
3	C	-0.017
4	C	-0.446
5	C	-0.333
6	O	-0.621
7	H	0.099
8	H	0.125
9	H	0.119
10	H	0.133
11	H	0.115
12	H	0.129
13	H	0.123
14	H	0.128
15	H	0.118
16	H	0.120

	x	y	z	Total
	2.723	-0.360	0.862	2.879
CHELPG
AIM
ESP

	x	y	z
x	11.857	-0.153	0.290
y	-0.153	10.065	-0.293
z	0.290	-0.293	8.515

<r²>	204.796
(<r²>)^1/2	14.311

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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