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	hartrees
Energy at 0K	-271.005051
Energy at 298.15K	-271.015895
HF Energy	-270.073900
Nuclear repulsion energy	239.800114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3008	19.53
2	A	3139	2998	23.95
3	A	3134	2993	36.86
4	A	3123	2982	34.55
5	A	3080	2942	20.72
6	A	3062	2924	12.67
7	A	3048	2912	20.93
8	A	3039	2902	31.26
9	A	3015	2879	18.01
10	A	2927	2796	105.29
11	A	1862	1779	130.55
12	A	1543	1474	3.45
13	A	1538	1469	14.14
14	A	1528	1460	7.36
15	A	1526	1458	9.63
16	A	1518	1450	1.50
17	A	1466	1400	11.48
18	A	1453	1388	4.85
19	A	1442	1377	3.28
20	A	1415	1351	2.32
21	A	1396	1334	3.21
22	A	1342	1282	1.88
23	A	1308	1249	0.41
24	A	1221	1167	1.40
25	A	1194	1140	4.00
26	A	1142	1091	3.16
27	A	1074	1025	0.12
28	A	1040	993	10.19
29	A	994	950	7.32
30	A	955	912	4.67
31	A	931	889	11.84
32	A	808	772	5.79
33	A	790	754	2.60
34	A	675	645	9.22
35	A	416	397	0.68
36	A	394	376	0.68
37	A	309	295	4.42
38	A	263	251	1.47
39	A	242	231	2.43
40	A	206	197	0.23
41	A	96	91	2.67
42	A	77	74	3.92

Atom	x (Å)	y (Å)	z (Å)
C1	-1.385	-0.690	0.220
C2	-0.087	0.073	0.416
C3	1.047	-0.704	-0.283
C4	2.443	-0.138	-0.011
C5	-0.217	1.523	-0.044
O6	-2.384	-0.237	-0.278
H7	-1.367	-1.749	0.564
H8	0.115	0.046	1.502
H9	1.015	-1.753	0.043
H10	0.854	-0.711	-1.365
H11	3.214	-0.775	-0.459
H12	2.563	0.866	-0.429
H13	2.641	-0.082	1.067
H14	-0.355	1.572	-1.130
H15	-1.086	2.001	0.417
H16	0.672	2.104	0.220

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5190	2.4837	3.8752	2.5170	1.2044	1.1136	2.1065	2.6315	2.7433	4.6498	4.2936	4.1589	2.8288	2.7148	3.4705
C2	1.5190		1.5418	2.5745	1.5274	2.4203	2.2312	1.1042	2.1652	2.1615	3.5184	2.8924	2.8080	2.1705	2.1719	2.1778
C3	2.4837	1.5418		1.5311	2.5720	3.4629	2.7630	2.1481	1.0994	1.0996	2.1753	2.1878	2.1792	2.8042	3.5153	2.8775
C4	3.8752	2.5745	1.5311		3.1366	4.8362	4.1762	2.7822	2.1566	2.1656	1.0956	1.0946	1.0970	3.4652	4.1495	2.8669
C5	2.5170	1.5274	2.5720	3.1366		2.8027	3.5214	2.1635	3.5018	2.8077	4.1503	2.8824	3.4603	1.0959	1.0940	1.0941
O6	1.2044	2.4203	3.4629	4.8362	2.8027		2.0075	3.0815	3.7363	3.4484	5.6270	5.0716	5.2042	2.8497	2.6792	3.8827
H7	1.1136	2.2312	2.7630	4.1762	3.5214	2.0075		2.5092	2.4382	3.1195	4.7933	4.8238	4.3691	3.8632	3.7632	4.3731
H8	2.1065	1.1042	2.1481	2.7822	2.1635	3.0815	2.5092		2.4846	3.0556	3.7576	3.2236	2.5656	3.0780	2.5381	2.4883
H9	2.6315	2.1652	1.0994	2.1566	3.5018	3.7363	2.4382	2.4846		1.7602	2.4582	3.0792	2.5461	3.7833	4.3187	3.8770
H10	2.7433	2.1615	1.0996	2.1656	2.8077	3.4484	3.1195	3.0556	1.7602		2.5290	2.5073	3.0829	2.5937	3.7806	3.2355
H11	4.6498	3.5184	2.1753	1.0956	4.1503	5.6270	4.7933	3.7576	2.4582	2.5290		1.7661	1.7715	4.3239	5.1930	3.9003
H12	4.2936	2.8924	2.1878	1.0946	2.8824	5.0716	4.8238	3.2236	3.0792	2.5073	1.7661		1.7724	3.0829	3.9145	2.3513
H13	4.1589	2.8080	2.1792	1.0970	3.4603	5.2042	4.3691	2.5656	2.5461	3.0829	1.7715	1.7724		4.0660	4.3186	3.0613
H14	2.8288	2.1705	2.8042	3.4652	1.0959	2.8497	3.8632	3.0780	3.7833	2.5937	4.3239	3.0829	4.0660		1.7640	1.7771
H15	2.7148	2.1719	3.5153	4.1495	1.0940	2.6792	3.7632	2.5381	4.3187	3.7806	5.1930	3.9145	4.3186	1.7640		1.7729
H16	3.4705	2.1778	2.8775	2.8669	1.0941	3.8827	4.3731	2.4883	3.8770	3.2355	3.9003	2.3513	3.0613	1.7771	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.474	C1	C2	C5	111.423
C1	C2	H8	105.758	C2	C1	O6	125.026
C2	C1	H7	115.017	C2	C3	C4	113.820
C2	C3	H9	108.972	C2	C3	H10	108.677
C2	C5	H14	110.583	C2	C5	H15	110.814
C2	C5	H16	111.273	C3	C2	C5	113.856
C3	C2	H8	107.395	C3	C4	H11	110.722
C3	C4	H12	111.785	C3	C4	H13	110.950
C4	C3	H9	109.032	C4	C3	H10	109.720
C5	C2	H8	109.547	O6	C1	H7	119.953
H9	C3	H10	106.349	H11	C4	H12	107.478
H11	C4	H13	107.788	H12	C4	H13	107.949
H14	C5	H15	107.325	H14	C5	H16	108.480
H15	C5	H16	108.235

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

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

using model chemistry: CCD/6-311G*

States and conformations

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