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	hartrees
Energy at 0K	-270.219881
Energy at 298.15K	-270.230706
HF Energy	-270.219881
Nuclear repulsion energy	239.597149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3029	13.51
2	A	3162	3018	16.23
3	A	3155	3012	30.02
4	A	3145	3002	26.37
5	A	3105	2965	10.21
6	A	3089	2948	10.33
7	A	3072	2933	18.11
8	A	3060	2922	23.41
9	A	3038	2900	8.69
10	A	2919	2787	116.58
11	A	1768	1688	100.40
12	A	1576	1504	6.65
13	A	1568	1497	13.62
14	A	1561	1490	6.98
15	A	1560	1489	16.24
16	A	1543	1473	0.38
17	A	1471	1404	16.56
18	A	1461	1395	12.29
19	A	1450	1384	0.10
20	A	1399	1335	4.03
21	A	1377	1315	1.18
22	A	1345	1284	4.34
23	A	1311	1251	1.65
24	A	1224	1168	1.81
25	A	1185	1131	3.72
26	A	1152	1100	5.30
27	A	1062	1014	2.29
28	A	1040	993	7.23
29	A	1019	973	23.83
30	A	970	926	2.71
31	A	921	879	22.14
32	A	818	781	7.45
33	A	800	763	3.88
34	A	673	642	5.98
35	A	415	396	0.99
36	A	400	382	0.87
37	A	296	283	7.74
38	A	272	259	0.67
39	A	233	222	2.30
40	A	188	180	0.68
41	A	92	87	1.98
42	A	81	77	2.63

Atom	x (Å)	y (Å)	z (Å)
C1	-1.359	-0.714	0.193
C2	-0.077	0.061	0.404
C3	1.068	-0.678	-0.324
C4	2.453	-0.119	0.030
C5	-0.252	1.506	-0.060
O6	-2.412	-0.235	-0.217
H7	-1.268	-1.789	0.445
H8	0.139	0.028	1.485
H9	1.032	-1.744	-0.058
H10	0.898	-0.606	-1.405
H11	3.239	-0.688	-0.478
H12	2.544	0.928	-0.272
H13	2.627	-0.183	1.110
H14	-0.411	1.530	-1.143
H15	-1.131	1.953	0.412
H16	0.625	2.110	0.183

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5127	2.4817	3.8617	2.4930	1.2272	1.1086	2.1128	2.6156	2.7675	4.6468	4.2600	4.1246	2.7777	2.6847	3.4512
C2	1.5127		1.5453	2.5642	1.5273	2.4342	2.2014	1.1028	2.1683	2.1608	3.5123	2.8427	2.8056	2.1587	2.1652	2.1772
C3	2.4817	1.5453		1.5349	2.5659	3.5100	2.6990	2.1521	1.0987	1.0971	2.1765	2.1824	2.1749	2.7810	3.5072	2.8689
C4	3.8617	2.5642	1.5349		3.1573	4.8729	4.1004	2.7373	2.1601	2.1712	1.0948	1.0939	1.0957	3.5066	4.1578	2.8875
C5	2.4930	1.5273	2.5659	3.1573		2.7783	3.4852	2.1736	3.4943	2.7556	4.1444	2.8635	3.5374	1.0946	1.0932	1.0926
O6	1.2272	2.4342	3.5100	4.8729	2.7783		2.0402	3.0780	3.7637	3.5365	5.6753	5.0913	5.2113	2.8242	2.6114	3.8578
H7	1.1086	2.2014	2.6990	4.1004	3.4852	2.0402		2.5229	2.3553	3.0849	4.7312	4.7368	4.2660	3.7780	3.7445	4.3430
H8	2.1128	1.1028	2.1521	2.7373	2.1736	3.0780	2.5229		2.5127	3.0543	3.7381	3.1117	2.5249	3.0762	2.5437	2.5035
H9	2.6156	2.1683	1.0987	2.1601	3.4943	3.7637	2.3553	2.5127		1.7686	2.4825	3.0776	2.5183	3.7384	4.3086	3.8831
H10	2.7675	2.1608	1.0971	2.1712	2.7556	3.5365	3.0849	3.0543	1.7686		2.5191	2.5193	3.0810	2.5187	3.7373	3.1585
H11	4.6468	3.5123	2.1765	1.0948	4.1444	5.6753	4.7312	3.7381	2.4825	2.5191		1.7708	1.7747	4.3220	5.1830	3.8859
H12	4.2600	2.8427	2.1824	1.0939	2.8635	5.0913	4.7368	3.1117	3.0776	2.5193	1.7708		1.7755	3.1387	3.8767	2.2999
H13	4.1246	2.8056	2.1749	1.0957	3.5374	5.2113	4.2660	2.5249	2.5183	3.0810	1.7747	1.7755		4.1518	4.3790	3.1826
H14	2.7777	2.1587	2.7810	3.5066	1.0946	2.8242	3.7780	3.0762	3.7384	2.5187	4.3220	3.1387	4.1518		1.7651	1.7798
H15	2.6847	2.1652	3.5072	4.1578	1.0932	2.6114	3.7445	2.5437	4.3086	3.7373	5.1830	3.8767	4.3790	1.7651		1.7781
H16	3.4512	2.1772	2.8689	2.8875	1.0926	3.8578	4.3430	2.5035	3.8831	3.1585	3.8859	2.2999	3.1826	1.7798	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.487	C1	C2	C5	110.177
C1	C2	H8	106.709	C2	C1	O6	125.020
C2	C1	H7	113.339	C2	C3	C4	112.705
C2	C3	H9	109.017	C2	C3	H10	108.523
C2	C5	H14	109.736	C2	C5	H15	110.334
C2	C5	H16	111.326	C3	C2	C5	113.249
C3	C2	H8	107.541	C3	C4	H11	110.599
C3	C4	H12	111.124	C3	C4	H13	110.423
C4	C3	H9	109.091	C4	C3	H10	110.046
C5	C2	H8	110.428	O6	C1	H7	121.640
H9	C3	H10	107.311	H11	C4	H12	108.006
H11	C4	H13	108.228	H12	C4	H13	108.363
H14	C5	H15	107.560	H14	C5	H16	108.918
H15	C5	H16	108.877

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

using model chemistry: mPW1PW91/3-21G

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	0.295
2	C	-0.420
3	C	-0.420
4	C	-0.624
5	C	-0.596
6	O	-0.431
7	H	0.178
8	H	0.246
9	H	0.218
10	H	0.227
11	H	0.220
12	H	0.222
13	H	0.213
14	H	0.223
15	H	0.234
16	H	0.214

	x	y	z	Total
	2.514	-0.507	0.721	2.664
CHELPG
AIM
ESP

	x	y	z
x	8.820	-0.291	0.281
y	-0.291	7.516	-0.217
z	0.281	-0.217	6.300

<r²>	203.292
(<r²>)^1/2	14.258

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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