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	hartrees
Energy at 0K	-271.049614
Energy at 298.15K	-271.060362
HF Energy	-270.051707
Nuclear repulsion energy	238.436984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3035	20.37
2	A	3124	3026	29.22
3	A	3118	3021	33.91
4	A	3109	3012	38.26
5	A	3063	2967	22.70
6	A	3047	2951	15.28
7	A	3035	2940	21.94
8	A	3022	2927	32.34
9	A	2998	2904	20.02
10	A	2924	2833	98.70
11	A	1775	1719	159.47
12	A	1503	1456	2.38
13	A	1496	1449	8.42
14	A	1489	1442	3.91
15	A	1486	1440	6.28
16	A	1478	1431	0.35
17	A	1427	1382	7.05
18	A	1411	1367	2.00
19	A	1402	1358	2.90
20	A	1378	1335	2.69
21	A	1364	1322	1.49
22	A	1309	1268	1.37
23	A	1273	1233	0.21
24	A	1196	1159	1.39
25	A	1174	1137	3.05
26	A	1119	1084	2.22
27	A	1055	1022	0.48
28	A	1020	989	9.67
29	A	971	940	3.92
30	A	937	907	4.48
31	A	918	889	11.12
32	A	796	771	5.41
33	A	777	752	1.53
34	A	657	636	8.61
35	A	405	392	0.67
36	A	385	373	0.62
37	A	294	285	4.03
38	A	262	254	0.86
39	A	235	227	3.16
40	A	201	195	0.32
41	A	93	90	2.17
42	A	71	69	5.65

Atom	x (Å)	y (Å)	z (Å)
C1	-1.385	-0.694	0.230
C2	-0.084	0.079	0.415
C3	1.047	-0.698	-0.302
C4	2.452	-0.150	-0.001
C5	-0.216	1.536	-0.045
O6	-2.400	-0.247	-0.278
H7	-1.359	-1.753	0.592
H8	0.127	0.044	1.505
H9	1.002	-1.761	0.003
H10	0.858	-0.673	-1.393
H11	3.225	-0.776	-0.478
H12	2.577	0.879	-0.379
H13	2.644	-0.142	1.087
H14	-0.371	1.583	-1.137
H15	-1.080	2.022	0.436
H16	0.690	2.111	0.207

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5241	2.4897	3.8823	2.5327	1.2202	1.1196	2.1109	2.6250	2.7688	4.6649	4.3056	4.1558	2.8429	2.7404	3.4890
C2	1.5241		1.5483	2.5802	1.5341	2.4395	2.2384	1.1110	2.1759	2.1725	3.5326	2.8897	2.8181	2.1805	2.1839	2.1848
C3	2.4897	1.5483		1.5378	2.5792	3.4770	2.7750	2.1592	1.1068	1.1069	2.1865	2.1983	2.1883	2.8128	3.5310	2.8770
C4	3.8823	2.5802	1.5378		3.1561	4.8612	4.1767	2.7769	2.1674	2.1790	1.1034	1.1028	1.1051	3.5016	4.1693	2.8737
C5	2.5327	1.5341	2.5792	3.1561		2.8294	3.5398	2.1791	3.5153	2.8014	4.1683	2.8880	3.5033	1.1037	1.1019	1.1022
O6	1.2202	2.4395	3.4770	4.8612	2.8294		2.0273	3.1070	3.7351	3.4703	5.6539	5.1038	5.2267	2.8646	2.7203	3.9174
H7	1.1196	2.2384	2.7750	4.1767	3.5398	2.0273		2.5039	2.4336	3.1657	4.8074	4.8329	4.3432	3.8853	3.7884	4.3905
H8	2.1109	1.1110	2.1592	2.7769	2.1791	3.1070	2.5039		2.5057	3.0731	3.7685	3.2009	2.5578	3.0982	2.5526	2.5052
H9	2.6250	2.1759	1.1068	2.1674	3.5153	3.7351	2.4336	2.5057		1.7757	2.4782	3.0974	2.5479	3.7907	4.3400	3.8899
H10	2.7688	2.1725	1.1069	2.1790	2.8014	3.4703	3.1657	3.0731	1.7757		2.5394	2.5275	3.1012	2.5817	3.7895	3.2148
H11	4.6649	3.5326	2.1865	1.1034	4.1683	5.6539	4.8074	3.7685	2.4782	2.5394		1.7806	1.7860	4.3511	5.2154	3.9027
H12	4.3056	2.8897	2.1983	1.1028	2.8880	5.1038	4.8329	3.2009	3.0974	2.5275	1.7806		1.7870	3.1239	3.9168	2.3279
H13	4.1558	2.8181	2.1883	1.1051	3.5033	5.2267	4.3432	2.5578	2.5479	3.1012	1.7860	1.7870		4.1240	4.3558	3.1087
H14	2.8429	2.1805	2.8128	3.5016	1.1037	2.8646	3.8853	3.0982	3.7907	2.5817	4.3511	3.1239	4.1240		1.7799	1.7917
H15	2.7404	2.1839	3.5310	4.1693	1.1019	2.7203	3.7884	2.5526	4.3400	3.7895	5.2154	3.9168	4.3558	1.7799		1.7872
H16	3.4890	2.1848	2.8770	2.8737	1.1022	3.9174	4.3905	2.5052	3.8899	3.2148	3.9027	2.3279	3.1087	1.7917	1.7872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.258	C1	C2	C5	111.828
C1	C2	H8	105.392	C2	C1	O6	125.114
C2	C1	H7	114.852	C2	C3	C4	113.457
C2	C3	H9	108.941	C2	C3	H10	108.671
C2	C5	H14	110.447	C2	C5	H15	110.820
C2	C5	H16	110.878	C3	C2	C5	113.604
C3	C2	H8	107.433	C3	C4	H11	110.681
C3	C4	H12	111.654	C3	C4	H13	110.724
C4	C3	H9	108.989	C4	C3	H10	109.887
C5	C2	H8	109.911	O6	C1	H7	120.030
H9	C3	H10	106.669	H11	C4	H12	107.625
H11	C4	H13	107.942	H12	C4	H13	108.070
H14	C5	H15	107.605	H14	C5	H16	108.628
H15	C5	H16	108.361

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

using model chemistry: QCISD/aug-cc-pVDZ

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: QCISD/aug-cc-pVDZ

States and conformations

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