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	hartrees
Energy at 0K	-271.341832
Energy at 298.15K	-271.352612
HF Energy	-270.119115
Nuclear repulsion energy	241.921652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3020	12.47
2	A	3164	3010	21.42
3	A	3161	3007	14.38
4	A	3153	3000	23.73
5	A	3102	2951	16.23
6	A	3085	2935	13.16
7	A	3079	2930	19.56
8	A	3059	2911	21.26
9	A	3032	2885	13.64
10	A	2930	2788	100.48
11	A	1766	1680	139.94
12	A	1534	1460	3.09
13	A	1525	1451	8.31
14	A	1521	1447	10.05
15	A	1518	1444	8.04
16	A	1501	1429	0.08
17	A	1439	1369	6.93
18	A	1424	1355	2.85
19	A	1414	1345	4.23
20	A	1388	1321	4.92
21	A	1371	1304	1.56
22	A	1326	1262	2.51
23	A	1284	1222	1.39
24	A	1210	1152	2.18
25	A	1186	1129	2.20
26	A	1134	1079	2.26
27	A	1070	1018	0.10
28	A	1035	984	12.90
29	A	985	937	7.35
30	A	954	908	6.30
31	A	930	885	12.96
32	A	809	770	4.83
33	A	781	743	2.21
34	A	668	636	7.60
35	A	409	389	0.65
36	A	388	369	0.67
37	A	297	282	4.08
38	A	265	252	0.98
39	A	233	222	2.81
40	A	194	185	0.27
41	A	88	84	3.71
42	A	73	69	3.25

Atom	x (Å)	y (Å)	z (Å)
C1	-1.362	-0.677	0.235
C2	-0.083	0.079	0.418
C3	1.025	-0.697	-0.292
C4	2.411	-0.148	-0.011
C5	-0.203	1.514	-0.042
O6	-2.364	-0.240	-0.286
H7	-1.334	-1.720	0.600
H8	0.134	0.043	1.491
H9	0.981	-1.743	0.017
H10	0.827	-0.678	-1.365
H11	3.174	-0.766	-0.477
H12	2.522	0.862	-0.396
H13	2.603	-0.124	1.060
H14	-0.341	1.553	-1.121
H15	-1.064	1.994	0.415
H16	0.687	2.081	0.217

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4968	2.4443	3.8174	2.4942	1.2112	1.1048	2.0818	2.5827	2.7119	4.5926	4.2254	4.0878	2.8032	2.6937	3.4355
C2	1.4968		1.5277	2.5405	1.5115	2.4083	2.1982	1.0959	2.1475	2.1403	3.4820	2.8396	2.7696	2.1465	2.1515	2.1539
C3	2.4443	1.5277		1.5170	2.5417	3.4196	2.7210	2.1267	1.0913	1.0916	2.1585	2.1643	2.1562	2.7601	3.4795	2.8443
C4	3.8174	2.5405	1.5170		3.0975	4.7835	4.1066	2.7346	2.1427	2.1500	1.0872	1.0865	1.0887	3.4199	4.1039	2.8266
C5	2.4942	1.5115	2.5417	3.0975		2.7940	3.4852	2.1512	3.4660	2.7599	4.0980	2.8246	3.4312	1.0882	1.0866	1.0862
O6	1.2112	2.4083	3.4196	4.7835	2.7940		2.0089	3.0788	3.6792	3.3972	5.5665	5.0103	5.1479	2.8300	2.6784	3.8660
H7	1.1048	2.1982	2.7210	4.1066	3.4852	2.0089		2.4607	2.3866	3.1014	4.7319	4.7461	4.2730	3.8290	3.7278	4.3209
H8	2.0818	1.0959	2.1267	2.7346	2.1512	3.0788	2.4607		2.4661	3.0269	3.7112	3.1524	2.5125	3.0544	2.5292	2.4660
H9	2.5827	2.1475	1.0913	2.1427	3.4660	3.6792	2.3866	2.4661		1.7519	2.4519	3.0551	2.5188	3.7293	4.2783	3.8401
H10	2.7119	2.1403	1.0916	2.1500	2.7599	3.3972	3.1014	3.0269	1.7519		2.5112	2.4866	3.0570	2.5304	3.7265	3.1830
H11	4.5926	3.4820	2.1585	1.0872	4.0980	5.5665	4.7319	3.7112	2.4519	2.5112		1.7554	1.7608	4.2602	5.1357	3.8433
H12	4.2254	2.8396	2.1643	1.0865	2.8246	5.0103	4.7461	3.1524	3.0551	2.4866	1.7554		1.7605	3.0330	3.8473	2.2869
H13	4.0878	2.7696	2.1562	1.0887	3.4312	5.1479	4.2730	2.5125	2.5188	3.0570	1.7608	1.7605		4.0295	4.2836	3.0404
H14	2.8032	2.1465	2.7601	3.4199	1.0882	2.8300	3.8290	3.0544	3.7293	2.5304	4.2602	3.0330	4.0295		1.7543	1.7669
H15	2.6937	2.1515	3.4795	4.1039	1.0866	2.6784	3.7278	2.5292	4.2783	3.7265	5.1357	3.8473	4.2836	1.7543		1.7641
H16	3.4355	2.1539	2.8443	2.8266	1.0862	3.8660	4.3209	2.4660	3.8401	3.1830	3.8433	2.2869	3.0404	1.7669	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	107.828	C1	C2	C5	112.007
C1	C2	H8	105.784	C2	C1	O6	125.244
C2	C1	H7	114.496	C2	C3	C4	113.101
C2	C3	H9	109.024	C2	C3	H10	108.447
C2	C5	H14	110.245	C2	C5	H15	110.742
C2	C5	H16	110.959	C3	C2	C5	113.501
C3	C2	H8	107.156	C3	C4	H11	110.878
C3	C4	H12	111.396	C3	C4	H13	110.604
C4	C3	H9	109.382	C4	C3	H10	109.936
C5	C2	H8	110.160	O6	C1	H7	120.245
H9	C3	H10	106.746	H11	C4	H12	107.718
H11	C4	H13	108.043	H12	C4	H13	108.069
H14	C5	H15	107.534	H14	C5	H16	108.703
H15	C5	H16	108.562

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

using model chemistry: MP2=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: MP2=FULL/aug-cc-pVTZ

States and conformations

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