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	hartrees
Energy at 0K	-271.231574
Energy at 298.15K	-271.242368
HF Energy	-270.118771
Nuclear repulsion energy	240.896489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3025	13.04
2	A	3165	3016	22.39
3	A	3162	3013	14.86
4	A	3154	3005	24.16
5	A	3104	2958	15.30
6	A	3077	2932	13.59
7	A	3069	2925	20.77
8	A	3055	2911	20.99
9	A	3031	2888	13.37
10	A	2929	2791	100.94
11	A	1752	1669	137.37
12	A	1528	1456	3.33
13	A	1519	1447	8.62
14	A	1513	1441	8.13
15	A	1509	1438	8.15
16	A	1496	1426	0.08
17	A	1431	1363	7.13
18	A	1418	1352	1.94
19	A	1407	1340	3.28
20	A	1379	1314	5.40
21	A	1364	1299	1.44
22	A	1318	1256	2.25
23	A	1276	1216	1.27
24	A	1203	1146	2.07
25	A	1178	1123	2.24
26	A	1125	1072	2.40
27	A	1061	1011	0.16
28	A	1027	979	12.51
29	A	981	935	6.83
30	A	945	901	5.95
31	A	923	880	14.08
32	A	802	764	4.90
33	A	786	749	2.09
34	A	664	633	7.51
35	A	405	386	0.76
36	A	385	367	0.62
37	A	295	281	3.76
38	A	265	252	0.60
39	A	237	226	3.32
40	A	203	194	0.33
41	A	95	91	2.82
42	A	76	73	4.15

Atom	x (Å)	y (Å)	z (Å)
C1	-1.366	-0.684	0.237
C2	-0.082	0.080	0.419
C3	1.032	-0.694	-0.300
C4	2.424	-0.148	-0.006
C5	-0.213	1.521	-0.043
O6	-2.373	-0.246	-0.284
H7	-1.338	-1.730	0.603
H8	0.138	0.043	1.494
H9	0.987	-1.745	-0.001
H10	0.838	-0.664	-1.375
H11	3.189	-0.756	-0.489
H12	2.536	0.873	-0.368
H13	2.620	-0.150	1.067
H14	-0.375	1.558	-1.121
H15	-1.065	2.003	0.433
H16	0.684	2.090	0.194

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5058	2.4582	3.8362	2.5042	1.2156	1.1080	2.0910	2.5929	2.7310	4.6134	4.2451	4.1067	2.8022	2.7115	3.4498
C2	1.5058		1.5356	2.5523	1.5186	2.4190	2.2110	1.0982	2.1569	2.1494	3.4959	2.8464	2.7879	2.1540	2.1599	2.1624
C3	2.4582	1.5356		1.5237	2.5542	3.4352	2.7398	2.1360	1.0935	1.0936	2.1657	2.1731	2.1641	2.7800	3.4948	2.8492
C4	3.8362	2.5523	1.5237		3.1212	4.8067	4.1267	2.7418	2.1484	2.1581	1.0894	1.0887	1.0908	3.4625	4.1227	2.8423
C5	2.5042	1.5186	2.5542	3.1212		2.8012	3.5000	2.1611	3.4801	2.7666	4.1177	2.8432	3.4712	1.0902	1.0886	1.0882
O6	1.2156	2.4190	3.4352	4.8067	2.8012		2.0148	3.0907	3.6910	3.4171	5.5894	5.0362	5.1737	2.8188	2.6993	3.8770
H7	1.1080	2.2110	2.7398	4.1267	3.5000	2.0148		2.4733	2.4029	3.1277	4.7578	4.7674	4.2871	3.8348	3.7471	4.3413
H8	2.0910	1.0982	2.1360	2.7418	2.1611	3.0907	2.4733		2.4812	3.0374	3.7258	3.1478	2.5262	3.0652	2.5330	2.4858
H9	2.5929	2.1569	1.0935	2.1484	3.4801	3.6910	2.4029	2.4812		1.7549	2.4625	3.0640	2.5199	3.7446	4.2957	3.8523
H10	2.7310	2.1494	1.0936	2.1581	2.7666	3.4171	3.1277	3.0374	1.7549		2.5144	2.5027	3.0666	2.5446	3.7425	3.1737
H11	4.6134	3.4959	2.1657	1.0894	4.1177	5.5894	4.7578	3.7258	2.4625	2.5144		1.7587	1.7636	4.2960	5.1534	3.8524
H12	4.2451	2.8464	2.1731	1.0887	2.8432	5.0362	4.7674	3.1478	3.0640	2.5027	1.7587		1.7636	3.0844	3.8585	2.2867
H13	4.1067	2.7879	2.1641	1.0908	3.4712	5.1737	4.2871	2.5262	2.5199	3.0666	1.7636	1.7636		4.0831	4.3148	3.0868
H14	2.8022	2.1540	2.7800	3.4625	1.0902	2.8188	3.8348	3.0652	3.7446	2.5446	4.2960	3.0844	4.0831		1.7570	1.7698
H15	2.7115	2.1599	3.4948	4.1227	1.0886	2.6993	3.7471	2.5330	4.2957	3.7425	5.1534	3.8585	4.3148	1.7570		1.7670
H16	3.4498	2.1624	2.8492	2.8423	1.0882	3.8770	4.3413	2.4858	3.8523	3.1737	3.8524	2.2867	3.0868	1.7698	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	107.845	C1	C2	C5	111.787
C1	C2	H8	105.770	C2	C1	O6	125.130
C2	C1	H7	114.681	C2	C3	C4	113.079
C2	C3	H9	109.095	C2	C3	H10	108.499
C2	C5	H14	110.232	C2	C5	H15	110.798
C2	C5	H16	111.022	C3	C2	C5	113.501
C3	C2	H8	107.222	C3	C4	H11	110.857
C3	C4	H12	111.492	C3	C4	H13	110.640
C4	C3	H9	109.246	C4	C3	H10	109.999
C5	C2	H8	110.320	O6	C1	H7	120.176
H9	C3	H10	106.720	H11	C4	H12	107.695
H11	C4	H13	107.984	H12	C4	H13	108.032
H14	C5	H15	107.490	H14	C5	H16	108.667
H15	C5	H16	108.530

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

using model chemistry: MP2/aug-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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All results from a given calculation for C5H10O (2-methylbutyraldehyde)

using model chemistry: MP2/aug-cc-pVTZ

States and conformations

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