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	hartrees
Energy at 0K	-271.760278
Energy at 298.15K	-271.771090
HF Energy	-271.760278
Nuclear repulsion energy	240.228953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3012	16.76
2	A	3134	2998	32.84
3	A	3130	2994	24.36
4	A	3124	2988	45.33
5	A	3077	2943	19.44
6	A	3059	2926	16.59
7	A	3049	2917	24.06
8	A	3037	2904	32.94
9	A	3006	2875	17.74
10	A	2877	2752	126.85
11	A	1859	1778	188.37
12	A	1516	1450	3.86
13	A	1507	1441	10.33
14	A	1505	1439	11.48
15	A	1499	1434	9.75
16	A	1485	1421	0.04
17	A	1438	1375	10.61
18	A	1428	1366	5.31
19	A	1416	1354	3.11
20	A	1387	1327	2.24
21	A	1366	1306	3.11
22	A	1318	1260	2.04
23	A	1285	1229	0.26
24	A	1198	1146	1.90
25	A	1179	1127	4.06
26	A	1131	1081	2.80
27	A	1059	1013	0.05
28	A	1025	981	12.60
29	A	989	946	7.90
30	A	947	906	5.01
31	A	916	876	16.10
32	A	801	767	8.36
33	A	784	750	2.95
34	A	664	635	8.15
35	A	412	394	0.75
36	A	395	378	0.76
37	A	308	295	4.59
38	A	264	253	0.92
39	A	239	228	3.43
40	A	212	203	0.16
41	A	95	91	4.70
42	A	67	64	1.91

Atom	x (Å)	y (Å)	z (Å)
C1	-1.381	-0.691	0.217
C2	-0.086	0.075	0.402
C3	1.047	-0.693	-0.299
C4	2.439	-0.144	0.008
C5	-0.219	1.524	-0.050
O6	-2.387	-0.244	-0.256
H7	-1.325	-1.761	0.523
H8	0.119	0.041	1.483
H9	1.004	-1.746	0.000
H10	0.872	-0.667	-1.381
H11	3.208	-0.762	-0.462
H12	2.562	0.876	-0.364
H13	2.626	-0.135	1.086
H14	-0.383	1.576	-1.129
H15	-1.070	2.004	0.435
H16	0.682	2.094	0.191

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5154	2.4823	3.8643	2.5159	1.1992	1.1139	2.0950	2.6167	2.7615	4.6392	4.2821	4.1372	2.8193	2.7220	3.4652
C2	1.5154		1.5384	2.5655	1.5239	2.4145	2.2178	1.1006	2.1607	2.1558	3.5073	2.8708	2.8051	2.1648	2.1659	2.1699
C3	2.4823	1.5384		1.5270	2.5651	3.4643	2.7287	2.1389	1.0963	1.0959	2.1680	2.1813	2.1726	2.8077	3.5067	2.8525
C4	3.8643	2.5655	1.5270		3.1386	4.8347	4.1289	2.7553	2.1510	2.1582	1.0926	1.0925	1.0941	3.4953	4.1370	2.8513
C5	2.5159	1.5239	2.5651	3.1386		2.8056	3.5133	2.1594	3.4921	2.7863	4.1401	2.8724	3.4837	1.0930	1.0912	1.0920
O6	1.1992	2.4145	3.4643	4.8347	2.8056		2.0096	3.0643	3.7183	3.4736	5.6233	5.0755	5.1910	2.8444	2.6953	3.8834
H7	1.1139	2.2178	2.7287	4.1289	3.5133	2.0096		2.5007	2.3871	3.1059	4.7453	4.7798	4.3091	3.8410	3.7746	4.3579
H8	2.0950	1.1006	2.1389	2.7553	2.1594	3.0643	2.5007		2.4853	3.0443	3.7373	3.1738	2.5440	3.0711	2.5235	2.4893
H9	2.6167	2.1607	1.0963	2.1510	3.4921	3.7183	2.3871	2.4853		1.7573	2.4578	3.0718	2.5309	3.7735	4.3081	3.8582
H10	2.7615	2.1558	1.0959	2.1582	2.7863	3.4736	3.1059	3.0443	1.7573		2.5123	2.5045	3.0730	2.5830	3.7690	3.1826
H11	4.6392	3.5073	2.1680	1.0926	4.1401	5.6233	4.7453	3.7373	2.4578	2.5123		1.7635	1.7682	4.3371	5.1733	3.8684
H12	4.2821	2.8708	2.1813	1.0925	2.8724	5.0755	4.7798	3.1738	3.0718	2.5045	1.7635		1.7685	3.1225	3.8865	2.3079
H13	4.1372	2.8051	2.1726	1.0941	3.4837	5.1910	4.3091	2.5440	2.5309	3.0730	1.7682	1.7685		4.1097	4.3203	3.0901
H14	2.8193	2.1648	2.8077	3.4953	1.0930	2.8444	3.8410	3.0711	3.7735	2.5830	4.3371	3.1225	4.1097		1.7611	1.7732
H15	2.7220	2.1659	3.5067	4.1370	1.0912	2.6953	3.7746	2.5235	4.3081	3.7690	5.1733	3.8865	4.3203	1.7611		1.7711
H16	3.4652	2.1699	2.8525	2.8513	1.0920	3.8834	4.3579	2.4893	3.8582	3.1826	3.8684	2.3079	3.0901	1.7732	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.747	C1	C2	C5	111.748
C1	C2	H8	105.315	C2	C1	O6	125.203
C2	C1	H7	114.157	C2	C3	C4	113.632
C2	C3	H9	109.031	C2	C3	H10	108.679
C2	C5	H14	110.561	C2	C5	H15	110.752
C2	C5	H16	111.021	C3	C2	C5	113.784
C3	C2	H8	107.125	C3	C4	H11	110.613
C3	C4	H12	111.685	C3	C4	H13	110.889
C4	C3	H9	109.057	C4	C3	H10	109.639
C5	C2	H8	109.680	O6	C1	H7	120.592
H9	C3	H10	106.560	H11	C4	H12	107.621
H11	C4	H13	107.923	H12	C4	H13	107.957
H14	C5	H15	107.470	H14	C5	H16	108.496
H15	C5	H16	108.429

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

using model chemistry: wB97X-D/6-311G**

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	0.207
2	C	-0.285
3	C	-0.257
4	C	-0.313
5	C	-0.289
6	O	-0.282
7	H	0.080
8	H	0.143
9	H	0.124
10	H	0.131
11	H	0.125
12	H	0.124
13	H	0.114
14	H	0.123
15	H	0.135
16	H	0.120

	x	y	z	Total
	2.588	-0.550	0.807	2.766
CHELPG
AIM
ESP

	x	y	z
x	9.983	-0.262	0.255
y	-0.262	8.781	-0.241
z	0.255	-0.241	7.414

<r²>	203.181
(<r²>)^1/2	14.254

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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