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	hartrees
Energy at 0K	-271.434960
Energy at 298.15K	-271.445478
HF Energy	-271.434960
Nuclear repulsion energy	237.954964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3079	3044	15.58
2	A	3069	3034	19.92
3	A	3061	3026	29.18
4	A	3052	3018	33.96
5	A	3001	2966	18.15
6	A	2992	2958	17.92
7	A	2977	2943	29.39
8	A	2959	2925	30.41
9	A	2907	2874	19.56
10	A	2786	2755	133.30
11	A	1747	1727	200.17
12	A	1464	1447	5.71
13	A	1457	1440	13.14
14	A	1452	1435	7.72
15	A	1446	1430	10.09
16	A	1437	1421	0.54
17	A	1379	1363	8.11
18	A	1370	1354	3.12
19	A	1357	1341	5.07
20	A	1323	1308	6.54
21	A	1307	1292	1.28
22	A	1262	1248	3.55
23	A	1220	1206	1.63
24	A	1153	1140	1.83
25	A	1127	1114	2.53
26	A	1080	1068	1.50
27	A	1019	1008	0.09
28	A	988	977	14.10
29	A	946	936	10.07
30	A	906	896	9.55
31	A	880	870	19.21
32	A	769	760	6.71
33	A	758	750	2.26
34	A	637	630	5.28
35	A	393	389	1.14
36	A	378	373	0.63
37	A	274	271	4.25
38	A	262	259	0.58
39	A	221	218	2.44
40	A	185	183	0.57
41	A	91	90	2.08
42	A	72	71	3.95

Atom	x (Å)	y (Å)	z (Å)
C1	-1.369	-0.709	0.210
C2	-0.086	0.087	0.379
C3	1.069	-0.668	-0.330
C4	2.468	-0.157	0.037
C5	-0.245	1.546	-0.055
O6	-2.425	-0.273	-0.226
H7	-1.289	-1.787	0.523
H8	0.128	0.041	1.471
H9	1.000	-1.744	-0.080
H10	0.917	-0.594	-1.424
H11	3.246	-0.750	-0.471
H12	2.611	0.896	-0.256
H13	2.646	-0.231	1.124
H14	-0.429	1.611	-1.141
H15	-1.104	2.016	0.449
H16	0.658	2.132	0.179

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5195	2.4971	3.8802	2.5337	1.2230	1.1257	2.0958	2.6020	2.8116	4.6656	4.3167	4.1452	2.8438	2.7482	3.4899
C2	1.5195		1.5512	2.5880	1.5303	2.4432	2.2320	1.1137	2.1784	2.1720	3.5394	2.8863	2.8494	2.1787	2.1818	2.1848
C3	2.4971	1.5512		1.5341	2.5891	3.5179	2.7455	2.1520	1.1069	1.1064	2.1838	2.1979	2.1892	2.8447	3.5397	2.8753
C4	3.8802	2.5880	1.5341		3.2042	4.9016	4.1238	2.7516	2.1647	2.1748	1.1025	1.1023	1.1041	3.5920	4.2007	2.9214
C5	2.5337	1.5303	2.5891	3.2042		2.8451	3.5406	2.1758	3.5182	2.7931	4.1989	2.9357	3.5924	1.1028	1.1011	1.1011
O6	1.2230	2.4432	3.5179	4.9016	2.8451		2.0359	3.0816	3.7312	3.5646	5.6970	5.1705	5.2480	2.8932	2.7282	3.9313
H7	1.1257	2.2320	2.7455	4.1238	3.5406	2.0359		2.4993	2.3678	3.1743	4.7575	4.7975	4.2736	3.8796	3.8085	4.3895
H8	2.0958	1.1137	2.1520	2.7516	2.1758	3.0816	2.4993		2.5206	3.0664	3.7580	3.1435	2.5564	3.0975	2.5421	2.5146
H9	2.6020	2.1784	1.1069	2.1647	3.5182	3.7312	2.3678	2.5206		1.7704	2.4873	3.0977	2.5389	3.7977	4.3412	3.8998
H10	2.8116	2.1720	1.1064	2.1748	2.7931	3.5646	3.1743	3.0664	1.7704		2.5216	2.5404	3.1002	2.5983	3.7946	3.1726
H11	4.6656	3.5394	2.1838	1.1025	4.1989	5.6970	4.7575	3.7580	2.4873	2.5216		1.7769	1.7816	4.4188	5.2360	3.9275
H12	4.3167	2.8863	2.1979	1.1023	2.9357	5.1705	4.7975	3.1435	3.0977	2.5404	1.7769		1.7824	3.2458	3.9434	2.3520
H13	4.1452	2.8494	2.1892	1.1041	3.5924	5.2480	4.2736	2.5564	2.5389	3.1002	1.7816	1.7824		4.2398	4.4231	3.2296
H14	2.8438	2.1787	2.8447	3.5920	1.1028	2.8932	3.8796	3.0975	3.7977	2.5983	4.4188	3.2458	4.2398		1.7736	1.7873
H15	2.7482	2.1818	3.5397	4.2007	1.1011	2.7282	3.8085	2.5421	4.3412	3.7946	5.2360	3.9434	4.4231	1.7736		1.7857
H16	3.4899	2.1848	2.8753	2.9214	1.1011	3.9313	4.3895	2.5146	3.8998	3.1726	3.9275	2.3520	3.2296	1.7873	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.814	C1	C2	C5	112.356
C1	C2	H8	104.421	C2	C1	O6	125.614
C2	C1	H7	114.261	C2	C3	C4	114.032
C2	C3	H9	108.930	C2	C3	H10	108.469
C2	C5	H14	110.622	C2	C5	H15	110.965
C2	C5	H16	111.204	C3	C2	C5	114.319
C3	C2	H8	106.557	C3	C4	H11	110.777
C3	C4	H12	111.913	C3	C4	H13	111.111
C4	C3	H9	109.032	C4	C3	H10	109.843
C5	C2	H8	109.756	O6	C1	H7	120.125
H9	C3	H10	106.242	H11	C4	H12	107.394
H11	C4	H13	107.685	H12	C4	H13	107.769
H14	C5	H15	107.175	H14	C5	H16	108.376
H15	C5	H16	108.361

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

using model chemistry: PBEPBE/6-31+G**

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	0.011
2	C	0.205
3	C	-0.204
4	C	-0.668
5	C	-0.695
6	O	-0.336
7	H	0.117
8	H	0.177
9	H	0.164
10	H	0.177
11	H	0.173
12	H	0.172
13	H	0.170
14	H	0.184
15	H	0.187
16	H	0.163

	x	y	z	Total
	2.812	-0.377	0.810	2.951
CHELPG
AIM
ESP

	x	y	z
x	11.527	-0.206	0.348
y	-0.206	9.711	-0.276
z	0.348	-0.276	8.122

<r²>	207.318
(<r²>)^1/2	14.399

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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