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	hartrees
Energy at 0K	-271.519354
Energy at 298.15K	-271.530084
HF Energy	-271.205668
Nuclear repulsion energy	239.212753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3032	18.40
2	A	3143	3023	24.71
3	A	3137	3017	32.27
4	A	3128	3008	35.50
5	A	3082	2964	20.27
6	A	3065	2948	15.28
7	A	3053	2936	24.43
8	A	3040	2924	29.33
9	A	3004	2889	19.04
10	A	2905	2794	111.54
11	A	1761	1694	173.12
12	A	1499	1441	3.03
13	A	1493	1436	10.37
14	A	1486	1429	4.68
15	A	1481	1425	7.73
16	A	1474	1418	0.43
17	A	1421	1367	8.39
18	A	1406	1352	1.81
19	A	1397	1343	3.22
20	A	1369	1317	4.19
21	A	1354	1302	1.43
22	A	1306	1256	2.37
23	A	1266	1217	0.65
24	A	1192	1147	1.61
25	A	1166	1122	2.90
26	A	1116	1073	2.38
27	A	1050	1010	0.22
28	A	1018	979	11.99
29	A	973	935	6.03
30	A	936	900	4.43
31	A	912	877	16.30
32	A	792	762	5.50
33	A	777	748	1.84
34	A	659	634	7.73
35	A	406	391	0.81
36	A	386	372	0.64
37	A	288	277	4.74
38	A	266	256	0.49
39	A	231	222	2.74
40	A	196	189	0.39
41	A	92	89	2.37
42	A	73	70	4.98

Atom	x (Å)	y (Å)	z (Å)
C1	-1.375	-0.693	0.228
C2	-0.086	0.083	0.404
C3	1.048	-0.688	-0.308
C4	2.447	-0.154	0.007
C5	-0.222	1.536	-0.047
O6	-2.397	-0.257	-0.268
H7	-1.336	-1.750	0.587
H8	0.127	0.044	1.489
H9	0.995	-1.749	-0.017
H10	0.869	-0.651	-1.394
H11	3.215	-0.772	-0.476
H12	2.580	0.876	-0.349
H13	2.636	-0.166	1.090
H14	-0.389	1.589	-1.131
H15	-1.076	2.018	0.442
H16	0.682	2.108	0.195

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5152	2.4812	3.8664	2.5246	1.2170	1.1169	2.0953	2.6065	2.7690	4.6447	4.2934	4.1365	2.8328	2.7358	3.4751
C2	1.5152		1.5445	2.5746	1.5271	2.4312	2.2265	1.1066	2.1683	2.1638	3.5215	2.8807	2.8179	2.1710	2.1742	2.1752
C3	2.4812	1.5445		1.5310	2.5739	3.4720	2.7587	2.1475	1.1012	1.1012	2.1759	2.1897	2.1797	2.8150	3.5209	2.8640
C4	3.8664	2.5746	1.5310		3.1591	4.8534	4.1471	2.7599	2.1571	2.1684	1.0980	1.0973	1.0995	3.5176	4.1618	2.8746
C5	2.5246	1.5271	2.5739	3.1591		2.8279	3.5270	2.1692	3.5030	2.7907	4.1621	2.8937	3.5149	1.0980	1.0965	1.0965
O6	1.2170	2.4312	3.4720	4.8534	2.8279		2.0212	3.0904	3.7148	3.4773	5.6401	5.1049	5.2142	2.8610	2.7248	3.9101
H7	1.1169	2.2265	2.7587	4.1471	3.5270	2.0212		2.4847	2.4085	3.1611	4.7751	4.8066	4.3060	3.8722	3.7796	4.3711
H8	2.0953	1.1066	2.1475	2.7599	2.1692	3.0904	2.4847		2.4972	3.0569	3.7499	3.1754	2.5489	3.0846	2.5378	2.4977
H9	2.6065	2.1683	1.1012	2.1571	3.5030	3.7148	2.4085	2.4972		1.7654	2.4683	3.0837	2.5345	3.7810	4.3234	3.8749
H10	2.7690	2.1638	1.1012	2.1684	2.7907	3.4773	3.1611	3.0569	1.7654		2.5227	2.5203	3.0871	2.5824	3.7790	3.1894
H11	4.6447	3.5215	2.1759	1.0980	4.1621	5.6401	4.7751	3.7499	2.4683	2.5227		1.7708	1.7762	4.3580	5.2005	3.8934
H12	4.2934	2.8807	2.1897	1.0973	2.8937	5.1049	4.8066	3.1754	3.0837	2.5203	1.7708		1.7773	3.1514	3.9111	2.3266
H13	4.1365	2.8179	2.1797	1.0995	3.5149	5.2142	4.3060	2.5489	2.5345	3.0871	1.7762	1.7773		4.1425	4.3555	3.1282
H14	2.8328	2.1710	2.8150	3.5176	1.0980	2.8610	3.8722	3.0846	3.7810	2.5824	4.3580	3.1514	4.1425		1.7695	1.7818
H15	2.7358	2.1742	3.5209	4.1618	1.0965	2.7248	3.7796	2.5378	4.3234	3.7790	5.2005	3.9111	4.3555	1.7695		1.7781
H16	3.4751	2.1752	2.8640	2.8746	1.0965	3.9101	4.3711	2.4977	3.8749	3.1894	3.8934	2.3266	3.1282	1.7818	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.374	C1	C2	C5	112.164
C1	C2	H8	105.040	C2	C1	O6	125.354
C2	C1	H7	114.695	C2	C3	C4	113.680
C2	C3	H9	108.931	C2	C3	H10	108.583
C2	C5	H14	110.523	C2	C5	H15	110.865
C2	C5	H16	110.941	C3	C2	C5	113.853
C3	C2	H8	107.046	C3	C4	H11	110.637
C3	C4	H12	111.783	C3	C4	H13	110.850
C4	C3	H9	108.976	C4	C3	H10	109.860
C5	C2	H8	109.872	O6	C1	H7	119.948
H9	C3	H10	106.563	H11	C4	H12	107.538
H11	C4	H13	107.865	H12	C4	H13	108.008
H14	C5	H15	107.479	H14	C5	H16	108.571
H15	C5	H16	108.352

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

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

States and conformations

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