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	hartrees
Energy at 0K	-271.509906
Energy at 298.15K	-271.520443
HF Energy	-271.509906
Nuclear repulsion energy	238.894540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3059	3038	15.78
2	A	3048	3027	20.62
3	A	3041	3020	28.06
4	A	3034	3013	32.77
5	A	2982	2961	18.41
6	A	2981	2960	14.57
7	A	2967	2947	24.68
8	A	2947	2927	25.48
9	A	2897	2877	16.20
10	A	2750	2731	140.30
11	A	1750	1738	174.25
12	A	1457	1446	4.42
13	A	1450	1440	10.64
14	A	1445	1435	5.78
15	A	1439	1429	8.69
16	A	1431	1421	0.37
17	A	1374	1365	7.27
18	A	1364	1354	2.13
19	A	1351	1342	4.29
20	A	1320	1311	6.77
21	A	1304	1295	0.92
22	A	1261	1252	3.86
23	A	1221	1212	1.80
24	A	1153	1145	2.02
25	A	1126	1118	2.93
26	A	1081	1073	1.54
27	A	1016	1009	0.05
28	A	985	978	14.20
29	A	946	939	8.74
30	A	906	900	7.36
31	A	877	871	21.43
32	A	768	763	7.02
33	A	757	751	2.32
34	A	639	634	5.24
35	A	389	386	1.06
36	A	377	375	0.48
37	A	273	271	4.15
38	A	260	258	1.00
39	A	219	218	1.76
40	A	178	177	0.52
41	A	93	93	1.65
42	A	75	74	3.40

Atom	x (Å)	y (Å)	z (Å)
C1	-1.365	-0.707	0.208
C2	-0.085	0.088	0.376
C3	1.065	-0.662	-0.333
C4	2.460	-0.158	0.040
C5	-0.248	1.541	-0.056
O6	-2.414	-0.276	-0.223
H7	-1.276	-1.784	0.520
H8	0.130	0.041	1.464
H9	0.992	-1.736	-0.092
H10	0.916	-0.581	-1.422
H11	3.237	-0.741	-0.473
H12	2.602	0.896	-0.238
H13	2.635	-0.245	1.122
H14	-0.440	1.603	-1.136
H15	-1.102	2.008	0.452
H16	0.652	2.128	0.170

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5158	2.4898	3.8673	2.5243	1.2134	1.1241	2.0901	2.5892	2.8061	4.6518	4.3012	4.1291	2.8285	2.7382	3.4792
C2	1.5158		1.5452	2.5784	1.5253	2.4318	2.2225	1.1096	2.1689	2.1638	3.5273	2.8721	2.8402	2.1705	2.1739	2.1791
C3	2.4898	1.5452		1.5291	2.5798	3.5018	2.7320	2.1442	1.1029	1.1024	2.1777	2.1900	2.1812	2.8359	3.5267	2.8649
C4	3.8673	2.5784	1.5291		3.1979	4.8817	4.1019	2.7379	2.1588	2.1680	1.0988	1.0985	1.1002	3.5906	4.1882	2.9172
C5	2.5243	1.5253	2.5798	3.1979		2.8318	3.5273	2.1690	3.5041	2.7791	4.1865	2.9277	3.5905	1.0991	1.0974	1.0974
O6	1.2134	2.4318	3.5018	4.8817	2.8318		2.0299	3.0682	3.7081	3.5517	5.6751	5.1503	5.2252	2.8738	2.7184	3.9150
H7	1.1241	2.2225	2.7320	4.1019	3.5273	2.0299		2.4886	2.3494	3.1654	4.7365	4.7735	4.2457	3.8615	3.7957	4.3746
H8	2.0901	1.1096	2.1442	2.7379	2.1690	3.0682	2.4886		2.5138	3.0550	3.7439	3.1209	2.5449	3.0867	2.5317	2.5111
H9	2.5892	2.1689	1.1029	2.1588	3.5041	3.7081	2.3494	2.5138		1.7637	2.4844	3.0878	2.5289	3.7805	4.3235	3.8875
H10	2.8061	2.1638	1.1024	2.1680	2.7791	3.5517	3.1654	3.0550	1.7637		2.5130	2.5345	3.0895	2.5863	3.7790	3.1528
H11	4.6518	3.5273	2.1777	1.0988	4.1865	5.6751	4.7365	3.7439	2.4844	2.5130		1.7710	1.7755	4.4109	5.2186	3.9151
H12	4.3012	2.8721	2.1900	1.0985	2.9277	5.1503	4.7735	3.1209	3.0878	2.5345	1.7710		1.7757	3.2496	3.9280	2.3428
H13	4.1291	2.8402	2.1812	1.1002	3.5905	5.2252	4.2457	2.5449	2.5289	3.0895	1.7755	1.7757		4.2397	4.4146	3.2363
H14	2.8285	2.1705	2.8359	3.5906	1.0991	2.8738	3.8615	3.0867	3.7805	2.5863	4.4109	3.2496	4.2397		1.7674	1.7811
H15	2.7382	2.1739	3.5267	4.1882	1.0974	2.7184	3.7957	2.5317	4.3235	3.7790	5.2186	3.9280	4.4146	1.7674		1.7800
H16	3.4792	2.1791	2.8649	2.9172	1.0974	3.9150	4.3746	2.5111	3.8875	3.1528	3.9151	2.3428	3.2363	1.7811	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.854	C1	C2	C5	112.213
C1	C2	H8	104.453	C2	C1	O6	125.646
C2	C1	H7	113.856	C2	C3	C4	114.005
C2	C3	H9	108.830	C2	C3	H10	108.468
C2	C5	H14	110.546	C2	C5	H15	110.916
C2	C5	H16	111.330	C3	C2	C5	114.321
C3	C2	H8	106.585	C3	C4	H11	110.869
C3	C4	H12	111.871	C3	C4	H13	111.064
C4	C3	H9	109.140	C4	C3	H10	109.892
C5	C2	H8	109.808	O6	C1	H7	120.497
H9	C3	H10	106.210	H11	C4	H12	107.421
H11	C4	H13	107.695	H12	C4	H13	107.731
H14	C5	H15	107.154	H14	C5	H16	108.364
H15	C5	H16	108.390

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

using model chemistry: PBEPBE/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	0.093
2	C	-0.021
3	C	-0.145
4	C	-0.293
5	C	-0.282
6	O	-0.216
7	H	0.034
8	H	0.081
9	H	0.081
10	H	0.088
11	H	0.101
12	H	0.099
13	H	0.091
14	H	0.095
15	H	0.104
16	H	0.091

	x	y	z	Total
	2.575	-0.346	0.726	2.698
CHELPG
AIM
ESP

	x	y	z
x	11.377	-0.214	0.234
y	-0.214	9.766	-0.264
z	0.234	-0.264	8.133

<r²>	205.630
(<r²>)^1/2	14.340

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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