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	hartrees
Energy at 0K	-271.671105
Energy at 298.15K	-271.681856
HF Energy	-271.276303
Nuclear repulsion energy	240.514104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3013	17.37
2	A	3131	3004	22.69
3	A	3125	2999	29.22
4	A	3116	2990	32.34
5	A	3068	2944	19.21
6	A	3064	2940	14.72
7	A	3053	2929	22.43
8	A	3034	2911	26.45
9	A	2996	2874	17.09
10	A	2893	2776	110.02
11	A	1776	1704	178.02
12	A	1524	1463	3.58
13	A	1518	1457	10.19
14	A	1513	1451	5.33
15	A	1508	1447	7.88
16	A	1499	1438	0.18
17	A	1437	1379	9.08
18	A	1428	1370	1.45
19	A	1416	1358	2.29
20	A	1388	1331	5.65
21	A	1368	1313	1.09
22	A	1323	1269	2.70
23	A	1285	1233	0.87
24	A	1205	1156	1.46
25	A	1173	1125	3.11
26	A	1128	1082	3.01
27	A	1053	1010	0.12
28	A	1024	983	11.94
29	A	987	947	7.26
30	A	946	907	2.18
31	A	912	875	19.39
32	A	796	764	6.03
33	A	783	751	2.00
34	A	665	638	7.50
35	A	405	388	0.87
36	A	389	373	0.64
37	A	288	276	5.04
38	A	268	257	0.44
39	A	228	218	2.36
40	A	194	186	0.39
41	A	91	87	3.62
42	A	73	70	3.68

Atom	x (Å)	y (Å)	z (Å)
C1	-1.364	-0.694	0.224
C2	-0.085	0.085	0.395
C3	1.046	-0.675	-0.317
C4	2.440	-0.156	0.018
C5	-0.231	1.531	-0.050
O6	-2.388	-0.265	-0.254
H7	-1.309	-1.745	0.570
H8	0.131	0.047	1.471
H9	0.986	-1.732	-0.049
H10	0.879	-0.618	-1.395
H11	3.203	-0.754	-0.477
H12	2.572	0.876	-0.300
H13	2.624	-0.202	1.092
H14	-0.411	1.584	-1.123
H15	-1.075	2.006	0.445
H16	0.666	2.102	0.177

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5076	2.4705	3.8471	2.5118	1.2079	1.1078	2.0828	2.5841	2.7670	4.6208	4.2703	4.1105	2.8123	2.7239	3.4555
C2	1.5076		1.5376	2.5637	1.5200	2.4180	2.2085	1.0976	2.1558	2.1509	3.5032	2.8583	2.8111	2.1580	2.1611	2.1631
C3	2.4705	1.5376		1.5240	2.5631	3.4588	2.7346	2.1343	1.0923	1.0922	2.1638	2.1757	2.1667	2.8066	3.5021	2.8463
C4	3.8471	2.5637	1.5240		3.1596	4.8360	4.1085	2.7353	2.1450	2.1553	1.0886	1.0879	1.0900	3.5296	4.1478	2.8759
C5	2.5118	1.5200	2.5631	3.1596		2.8142	3.5039	2.1556	3.4829	2.7673	4.1465	2.8899	3.5292	1.0889	1.0873	1.0873
O6	1.2079	2.4180	3.4588	4.8360	2.8142		2.0075	3.0682	3.6845	3.4778	5.6161	5.0898	5.1889	2.8425	2.7148	3.8877
H7	1.1078	2.2085	2.7346	4.1085	3.5039	2.0075		2.4689	2.3773	3.1487	4.7364	4.7633	4.2564	3.8406	3.7597	4.3420
H8	2.0828	1.0976	2.1343	2.7353	2.1556	3.0682	2.4689		2.4917	3.0352	3.7246	3.1282	2.5337	3.0631	2.5180	2.4865
H9	2.5841	2.1558	1.0923	2.1450	3.4829	3.6845	2.3773	2.4917		1.7500	2.4604	3.0627	2.5147	3.7553	4.2969	3.8544
H10	2.7670	2.1509	1.0922	2.1553	2.7673	3.4778	3.1487	3.0352	1.7500		2.5023	2.5095	3.0656	2.5666	3.7530	3.1490
H11	4.6208	3.5032	2.1638	1.0886	4.1465	5.6161	4.7364	3.7246	2.4604	2.5023		1.7560	1.7607	4.3526	5.1731	3.8757
H12	4.2703	2.8583	2.1757	1.0879	2.8899	5.0898	4.7633	3.1282	3.0627	2.5095	1.7560		1.7610	3.1753	3.8902	2.3168
H13	4.1105	2.8111	2.1667	1.0900	3.5292	5.1889	4.2564	2.5337	2.5147	3.0656	1.7607	1.7610		4.1598	4.3551	3.1587
H14	2.8123	2.1580	2.8066	3.5296	1.0889	2.8425	3.8406	3.0631	3.7553	2.5666	4.3526	3.1753	4.1598		1.7539	1.7663
H15	2.7239	2.1611	3.5021	4.1478	1.0873	2.7148	3.7597	2.5180	4.2969	3.7530	5.1731	3.8902	4.3551	1.7539		1.7636
H16	3.4555	2.1631	2.8463	2.8759	1.0873	3.8877	4.3420	2.4865	3.8544	3.1490	3.8757	2.3168	3.1587	1.7663	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.439	C1	C2	C5	112.122
C1	C2	H8	105.071	C2	C1	O6	125.497
C2	C1	H7	114.358	C2	C3	C4	113.730
C2	C3	H9	108.943	C2	C3	H10	108.565
C2	C5	H14	110.528	C2	C5	H15	110.868
C2	C5	H16	111.035	C3	C2	C5	113.911
C3	C2	H8	106.987	C3	C4	H11	110.733
C3	C4	H12	111.730	C3	C4	H13	110.880
C4	C3	H9	109.030	C4	C3	H10	109.844
C5	C2	H8	109.818	O6	C1	H7	120.141
H9	C3	H10	106.473	H11	C4	H12	107.573
H11	C4	H13	107.845	H12	C4	H13	107.918
H14	C5	H15	107.402	H14	C5	H16	108.509
H15	C5	H16	108.381

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

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