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	hartrees
Energy at 0K	-271.567758
Energy at 298.15K	-271.578479
HF Energy	-271.567758
Nuclear repulsion energy	240.775857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3020	14.82
2	A	3130	3010	20.67
3	A	3124	3005	26.63
4	A	3116	2997	31.41
5	A	3066	2949	16.97
6	A	3058	2941	14.37
7	A	3046	2929	23.55
8	A	3029	2913	25.15
9	A	2986	2872	16.05
10	A	2872	2762	113.74
11	A	1832	1762	207.30
12	A	1501	1444	4.51
13	A	1495	1438	12.17
14	A	1490	1433	5.94
15	A	1484	1427	9.29
16	A	1476	1420	0.62
17	A	1425	1371	8.94
18	A	1410	1357	3.03
19	A	1400	1347	4.20
20	A	1374	1321	4.49
21	A	1358	1306	1.56
22	A	1307	1257	2.96
23	A	1269	1221	0.88
24	A	1195	1149	1.81
25	A	1172	1127	3.28
26	A	1123	1080	2.03
27	A	1054	1014	0.08
28	A	1020	981	14.03
29	A	977	939	8.17
30	A	941	905	6.29
31	A	913	878	17.30
32	A	796	766	6.88
33	A	779	749	2.52
34	A	661	636	7.23
35	A	400	385	0.96
36	A	390	375	0.74
37	A	281	271	5.22
38	A	266	256	0.53
39	A	225	216	2.36
40	A	189	182	0.46
41	A	95	91	3.09
42	A	76	73	3.96

Atom	x (Å)	y (Å)	z (Å)
C1	-1.360	-0.698	0.208
C2	-0.085	0.084	0.381
C3	1.053	-0.668	-0.322
C4	2.438	-0.154	0.031
C5	-0.237	1.528	-0.054
O6	-2.391	-0.265	-0.229
H7	-1.288	-1.763	0.521
H8	0.123	0.040	1.461
H9	0.988	-1.730	-0.065
H10	0.897	-0.604	-1.404
H11	3.210	-0.743	-0.466
H12	2.575	0.886	-0.271
H13	2.616	-0.214	1.108
H14	-0.418	1.588	-1.129
H15	-1.084	1.998	0.443
H16	0.659	2.105	0.175

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5053	2.4704	3.8412	2.5070	1.2009	1.1129	2.0770	2.5798	2.7752	4.6197	4.2683	4.1056	2.8104	2.7201	3.4543
C2	1.5053		1.5338	2.5585	1.5159	2.4108	2.2086	1.1012	2.1544	2.1499	3.5012	2.8535	2.8134	2.1570	2.1603	2.1633
C3	2.4704	1.5338		1.5195	2.5601	3.4687	2.7182	2.1316	1.0951	1.0948	2.1634	2.1752	2.1667	2.8111	3.5011	2.8437
C4	3.8412	2.5585	1.5195		3.1606	4.8379	4.0884	2.7281	2.1442	2.1534	1.0911	1.0908	1.0926	3.5411	4.1483	2.8783
C5	2.5070	1.5159	2.5601	3.1606		2.8084	3.5027	2.1542	3.4808	2.7661	4.1478	2.8918	3.5388	1.0916	1.0898	1.0899
O6	1.2009	2.4108	3.4687	4.8379	2.8084		2.0065	3.0449	3.6873	3.5086	5.6267	5.0977	5.1833	2.8521	2.6982	3.8837
H7	1.1129	2.2086	2.7182	4.0884	3.5027	2.0065		2.4752	2.3506	3.1341	4.7166	4.7501	4.2413	3.8352	3.7677	4.3442
H8	2.0770	1.1012	2.1316	2.7281	2.1542	3.0449	2.4752		2.4923	3.0367	3.7225	3.1187	2.5310	3.0657	2.5155	2.4908
H9	2.5798	2.1544	1.0951	2.1442	3.4808	3.6873	2.3506	2.4923		1.7516	2.4641	3.0662	2.5151	3.7576	4.2958	3.8563
H10	2.7752	2.1499	1.0948	2.1534	2.7661	3.5086	3.1341	3.0367	1.7516		2.4993	2.5132	3.0683	2.5711	3.7562	3.1442
H11	4.6197	3.5012	2.1634	1.0911	4.1478	5.6267	4.7166	3.7225	2.4641	2.4993		1.7589	1.7635	4.3630	5.1751	3.8762
H12	4.2683	2.8535	2.1752	1.0908	2.8918	5.0977	4.7501	3.1187	3.0662	2.5132	1.7589		1.7638	3.1919	3.8906	2.3138
H13	4.1056	2.8134	2.1667	1.0926	3.5388	5.1833	4.2413	2.5310	2.5151	3.0683	1.7635	1.7638		4.1783	4.3622	3.1740
H14	2.8104	2.1570	2.8111	3.5411	1.0916	2.8521	3.8352	3.0657	3.7576	2.5711	4.3630	3.1919	4.1783		1.7563	1.7691
H15	2.7201	2.1603	3.5011	4.1483	1.0898	2.6982	3.7677	2.5155	4.2958	3.7562	5.1751	3.8906	4.3622	1.7563		1.7674
H16	3.4543	2.1633	2.8437	2.8783	1.0899	3.8837	4.3442	2.4908	3.8563	3.1442	3.8762	2.3138	3.1740	1.7691	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.747	C1	C2	C5	112.152
C1	C2	H8	104.594	C2	C1	O6	125.581
C2	C1	H7	114.198	C2	C3	C4	113.845
C2	C3	H9	108.927	C2	C3	H10	108.596
C2	C5	H14	110.578	C2	C5	H15	110.948
C2	C5	H16	111.187	C3	C2	C5	114.160
C3	C2	H8	106.840	C3	C4	H11	110.869
C3	C4	H12	111.833	C3	C4	H13	111.037
C4	C3	H9	109.110	C4	C3	H10	109.844
C5	C2	H8	109.784	O6	C1	H7	120.220
H9	C3	H10	106.238	H11	C4	H12	107.437
H11	C4	H13	107.718	H12	C4	H13	107.761
H14	C5	H15	107.247	H14	C5	H16	108.388
H15	C5	H16	108.359

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	-0.116
2	C	0.522
3	C	-0.302
4	C	-0.774
5	C	-0.785
6	O	-0.722
7	H	0.335
8	H	0.257
9	H	0.165
10	H	0.176
11	H	0.196
12	H	0.245
13	H	0.187
14	H	0.213
15	H	0.187
16	H	0.215

	x	y	z	Total
	2.767	-0.439	0.826	2.921
CHELPG
AIM
ESP

	x	y	z
x	11.348	-0.179	0.270
y	-0.179	9.752	-0.232
z	0.270	-0.232	8.307

<r²>	202.624
(<r²>)^1/2	14.235

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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