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	hartrees
Energy at 0K	-269.147944
Energy at 298.15K	-269.158786
HF Energy	-268.513854
Nuclear repulsion energy	237.475702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	2992	18.17
2	A	3117	2982	21.60
3	A	3113	2977	34.01
4	A	3100	2965	29.42
5	A	3064	2931	13.87
6	A	3052	2919	9.44
7	A	3038	2906	15.66
8	A	3024	2893	24.61
9	A	3013	2882	8.40
10	A	2921	2794	97.89
11	A	1725	1650	45.52
12	A	1590	1521	3.68
13	A	1585	1516	9.75
14	A	1578	1510	3.78
15	A	1576	1508	8.98
16	A	1564	1496	0.15
17	A	1487	1423	9.13
18	A	1478	1413	6.12
19	A	1464	1400	1.47
20	A	1418	1356	3.96
21	A	1392	1332	1.31
22	A	1358	1299	2.51
23	A	1336	1278	0.34
24	A	1237	1183	1.11
25	A	1176	1125	3.68
26	A	1154	1104	5.49
27	A	1048	1003	4.80
28	A	1038	993	2.86
29	A	1009	965	15.12
30	A	959	917	0.21
31	A	902	862	15.81
32	A	817	782	4.89
33	A	782	748	4.01
34	A	674	644	6.37
35	A	415	397	0.57
36	A	397	379	0.59
37	A	303	290	6.60
38	A	268	257	0.84
39	A	234	224	1.96
40	A	199	191	0.55
41	A	101	97	2.04
42	A	85	81	2.76

Atom	x (Å)	y (Å)	z (Å)
C1	-1.376	-0.725	0.199
C2	-0.078	0.058	0.412
C3	1.079	-0.682	-0.326
C4	2.483	-0.119	0.027
C5	-0.259	1.520	-0.058
O6	-2.430	-0.234	-0.227
H7	-1.306	-1.800	0.458
H8	0.143	0.035	1.494
H9	1.046	-1.752	-0.062
H10	0.906	-0.606	-1.411
H11	3.267	-0.694	-0.484
H12	2.572	0.932	-0.277
H13	2.655	-0.184	1.112
H14	-0.441	1.539	-1.142
H15	-1.126	1.974	0.437
H16	0.632	2.119	0.164

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5305	2.5112	3.9097	2.5199	1.2382	1.1089	2.1359	2.6438	2.7957	4.6933	4.3081	4.1679	2.7921	2.7207	3.4815
C2	1.5305		1.5593	2.5952	1.5464	2.4548	2.2276	1.1050	2.1823	2.1754	3.5436	2.8744	2.8310	2.1771	2.1847	2.1944
C3	2.5112	1.5593		1.5531	2.5906	3.5391	2.7483	2.1689	1.1025	1.1012	2.1937	2.1994	2.1905	2.8123	3.5361	2.8792
C4	3.9097	2.5952	1.5531		3.1953	4.9206	4.1670	2.7654	2.1769	2.1890	1.0990	1.0977	1.0998	3.5584	4.1921	2.9075
C5	2.5199	1.5464	2.5906	3.1953		2.7956	3.5192	2.1860	3.5224	2.7759	4.1852	2.9001	3.5725	1.0987	1.0973	1.0970
O6	1.2382	2.4548	3.5391	4.9206	2.7956		2.0464	3.1075	3.7967	3.5597	5.7215	5.1366	5.2582	2.8173	2.6488	3.8815
H7	1.1089	2.2276	2.7483	4.1670	3.5192	2.0464		2.5573	2.4089	3.1327	4.7982	4.8005	4.3271	3.8025	3.7790	4.3823
H8	2.1359	1.1050	2.1689	2.7654	2.1860	3.1075	2.5573		2.5352	3.0714	3.7687	3.1372	2.5497	3.0909	2.5480	2.5207
H9	2.6438	2.1823	1.1025	2.1769	3.5224	3.7967	2.4089	2.5352		1.7761	2.4964	3.0951	2.5344	3.7692	4.3420	3.8999
H10	2.7957	2.1754	1.1012	2.1890	2.7759	3.5597	3.1327	3.0714	1.7761		2.5379	2.5352	3.0984	2.5468	3.7688	3.1597
H11	4.6933	3.5436	2.1937	1.0990	4.1852	5.7215	4.7982	3.7687	2.4964	2.5379		1.7802	1.7839	4.3779	5.2221	3.9088
H12	4.3081	2.8744	2.1994	1.0977	2.9001	5.1366	4.8005	3.1372	3.0951	2.5352	1.7802		1.7833	3.1930	3.9084	2.3172
H13	4.1679	2.8310	2.1905	1.0998	3.5725	5.2582	4.3271	2.5497	2.5344	3.0984	1.7839	1.7833		4.1987	4.4056	3.2085
H14	2.7921	2.1771	2.8123	3.5584	1.0987	2.8173	3.8025	3.0909	3.7692	2.5468	4.3779	3.1930	4.1987		1.7757	1.7872
H15	2.7207	2.1847	3.5361	4.1921	1.0973	2.6488	3.7790	2.5480	4.3420	3.7688	5.2221	3.9084	4.4056	1.7757		1.7852
H16	3.4815	2.1944	2.8792	2.9075	1.0970	3.8815	4.3823	2.5207	3.8999	3.1597	3.9088	2.3172	3.2085	1.7872	1.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.725	C1	C2	C5	109.962
C1	C2	H8	107.172	C2	C1	O6	124.563
C2	C1	H7	114.177	C2	C3	C4	112.989
C2	C3	H9	108.934	C2	C3	H10	108.475
C2	C5	H14	109.626	C2	C5	H15	110.300
C2	C5	H16	111.082	C3	C2	C5	113.058
C3	C2	H8	107.772	C3	C4	H11	110.439
C3	C4	H12	110.974	C3	C4	H13	110.147
C4	C3	H9	108.937	C4	C3	H10	109.946
C5	C2	H8	109.957	O6	C1	H7	121.260
H9	C3	H10	107.403	H11	C4	H12	108.268
H11	C4	H13	108.445	H12	C4	H13	108.494
H14	C5	H15	107.914	H14	C5	H16	108.963
H15	C5	H16	108.886

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

using model chemistry: CCD/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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All results from a given calculation for C5H10O (2-methylbutyraldehyde)

using model chemistry: CCD/3-21G*

States and conformations

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