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	hartrees
Energy at 0K	-269.099765
Energy at 298.15K	-269.110636
HF Energy	-268.513265
Nuclear repulsion energy	237.687112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3024	16.54
2	A	3169	3015	19.45
3	A	3166	3012	29.70
4	A	3153	3000	26.30
5	A	3113	2962	14.24
6	A	3096	2945	9.85
7	A	3084	2934	15.62
8	A	3068	2918	22.42
9	A	3055	2906	8.09
10	A	2934	2791	119.21
11	A	1634	1555	43.90
12	A	1610	1531	3.68
13	A	1605	1526	8.66
14	A	1598	1520	4.82
15	A	1594	1516	7.11
16	A	1581	1504	0.06
17	A	1499	1426	8.16
18	A	1489	1417	6.92
19	A	1464	1392	1.05
20	A	1423	1354	4.85
21	A	1399	1331	0.73
22	A	1367	1300	2.90
23	A	1344	1278	1.08
24	A	1248	1187	1.20
25	A	1185	1127	3.27
26	A	1161	1105	5.37
27	A	1057	1006	5.24
28	A	1048	997	3.06
29	A	1017	968	17.08
30	A	969	921	0.34
31	A	906	862	19.60
32	A	825	785	5.26
33	A	788	750	3.59
34	A	675	642	5.02
35	A	420	399	0.62
36	A	398	378	0.50
37	A	303	288	6.57
38	A	271	258	0.55
39	A	237	226	2.01
40	A	197	188	0.60
41	A	101	96	1.35
42	A	85	81	2.71

Atom	x (Å)	y (Å)	z (Å)
C1	-1.370	-0.723	0.203
C2	-0.075	0.057	0.414
C3	1.078	-0.684	-0.324
C4	2.478	-0.116	0.023
C5	-0.257	1.515	-0.056
O6	-2.434	-0.231	-0.232
H7	-1.296	-1.796	0.467
H8	0.148	0.032	1.493
H9	1.048	-1.749	-0.055
H10	0.902	-0.611	-1.405
H11	3.260	-0.689	-0.488
H12	2.562	0.930	-0.285
H13	2.653	-0.177	1.103
H14	-0.426	1.533	-1.138
H15	-1.130	1.962	0.428
H16	0.626	2.117	0.177

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5268	2.5050	3.8998	2.5127	1.2505	1.1076	2.1299	2.6392	2.7857	4.6816	4.2936	4.1581	2.7890	2.7052	3.4712
C2	1.5268		1.5563	2.5882	1.5421	2.4630	2.2201	1.1021	2.1774	2.1696	3.5341	2.8642	2.8228	2.1700	2.1777	2.1884
C3	2.5050	1.5563		1.5492	2.5858	3.5427	2.7388	2.1628	1.0992	1.0979	2.1877	2.1925	2.1837	2.7999	3.5272	2.8803
C4	3.8998	2.5882	1.5492		3.1850	4.9198	4.1548	2.7594	2.1720	2.1831	1.0956	1.0939	1.0960	3.5354	4.1832	2.9050
C5	2.5127	1.5421	2.5858	3.1850		2.7961	3.5093	2.1821	3.5146	2.7713	4.1723	2.8879	3.5595	1.0952	1.0940	1.0935
O6	1.2505	2.4630	3.5427	4.9198	2.7961		2.0578	3.1160	3.8024	3.5563	5.7181	5.1296	5.2592	2.8217	2.6355	3.8783
H7	1.1076	2.2201	2.7388	4.1548	3.5093	2.0578		2.5451	2.4015	3.1206	4.7850	4.7838	4.3147	3.7967	3.7622	4.3691
H8	2.1299	1.1021	2.1628	2.7594	2.1821	3.1160	2.5451		2.5252	3.0624	3.7591	3.1302	2.5439	3.0828	2.5479	2.5117
H9	2.6392	2.1774	1.0992	2.1720	3.5146	3.8024	2.4015	2.5252		1.7715	2.4913	3.0862	2.5271	3.7570	4.3298	3.8955
H10	2.7857	2.1696	1.0979	2.1831	2.7713	3.5563	3.1206	3.0624	1.7715		2.5310	2.5272	3.0888	2.5360	3.7561	3.1650
H11	4.6816	3.5341	2.1877	1.0956	4.1723	5.7181	4.7850	3.7591	2.4913	2.5310		1.7745	1.7782	4.3524	5.2092	3.9050
H12	4.2936	2.8642	2.1925	1.0939	2.8879	5.1296	4.7838	3.1302	3.0862	2.5272	1.7745		1.7778	3.1656	3.8992	2.3171
H13	4.1581	2.8228	2.1837	1.0960	3.5595	5.2592	4.3147	2.5439	2.5271	3.0888	1.7782	1.7778		4.1743	4.3977	3.1981
H14	2.7890	2.1700	2.7999	3.5354	1.0952	2.8217	3.7967	3.0828	3.7570	2.5360	4.3524	3.1656	4.1743		1.7697	1.7820
H15	2.7052	2.1777	3.5272	4.1832	1.0940	2.6355	3.7622	2.5479	4.3298	3.7561	5.2092	3.8992	4.3977	1.7697		1.7805
H16	3.4712	2.1884	2.8803	2.9050	1.0935	3.8783	4.3691	2.5117	3.8955	3.1650	3.9050	2.3171	3.1981	1.7820	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.677	C1	C2	C5	109.923
C1	C2	H8	107.123	C2	C1	O6	124.663
C2	C1	H7	113.916	C2	C3	C4	112.908
C2	C3	H9	108.948	C2	C3	H10	108.419
C2	C5	H14	109.564	C2	C5	H15	110.243
C2	C5	H16	111.121	C3	C2	C5	113.138
C3	C2	H8	107.666	C3	C4	H11	110.448
C3	C4	H12	110.926	C3	C4	H13	110.108
C4	C3	H9	109.004	C4	C3	H10	109.945
C5	C2	H8	110.109	O6	C1	H7	121.421
H9	C3	H10	107.467	H11	C4	H12	108.282
H11	C4	H13	108.462	H12	C4	H13	108.544
H14	C5	H15	107.870	H14	C5	H16	109.008
H15	C5	H16	108.964

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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