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	hartrees
Energy at 0K	-271.154020
Energy at 298.15K	-271.164873
HF Energy	-270.109128
Nuclear repulsion energy	241.025400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3040	15.35
2	A	3181	3031	26.11
3	A	3178	3028	21.72
4	A	3169	3019	28.20
5	A	3122	2974	18.67
6	A	3091	2945	13.87
7	A	3082	2936	21.93
8	A	3071	2926	24.79
9	A	3051	2907	15.23
10	A	2946	2806	110.47
11	A	1763	1680	119.78
12	A	1534	1461	2.37
13	A	1524	1452	8.09
14	A	1519	1447	11.10
15	A	1517	1445	6.69
16	A	1501	1430	0.24
17	A	1459	1390	6.16
18	A	1439	1371	1.84
19	A	1434	1366	5.87
20	A	1398	1332	4.39
21	A	1383	1317	1.26
22	A	1331	1268	2.24
23	A	1292	1231	1.40
24	A	1218	1160	1.68
25	A	1189	1132	2.58
26	A	1135	1081	2.62
27	A	1069	1018	0.12
28	A	1038	989	10.88
29	A	994	947	5.92
30	A	955	910	3.35
31	A	927	883	16.14
32	A	809	771	5.06
33	A	795	758	2.04
34	A	677	645	7.34
35	A	415	396	0.67
36	A	385	367	0.38
37	A	307	293	3.26
38	A	259	247	1.38
39	A	247	235	2.79
40	A	207	197	0.14
41	A	98	94	1.64
42	A	74	70	4.94

Atom	x (Å)	y (Å)	z (Å)
C1	-1.378	-0.672	0.242
C2	-0.086	0.078	0.436
C3	1.024	-0.716	-0.267
C4	2.417	-0.144	-0.036
C5	-0.192	1.517	-0.035
O6	-2.364	-0.233	-0.316
H7	-1.375	-1.709	0.632
H8	0.122	0.048	1.513
H9	0.998	-1.750	0.085
H10	0.807	-0.741	-1.339
H11	3.176	-0.790	-0.476
H12	2.523	0.842	-0.484
H13	2.624	-0.056	1.031
H14	-0.316	1.554	-1.117
H15	-1.057	2.006	0.410
H16	0.697	2.084	0.234

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5066	2.4559	3.8418	2.5049	1.2149	1.1077	2.0938	2.6136	2.6977	4.6121	4.2474	4.1257	2.8159	2.7028	3.4497
C2	1.5066		1.5347	2.5566	1.5182	2.4194	2.2115	1.0977	2.1536	2.1485	3.4964	2.8702	2.7779	2.1550	2.1600	2.1629
C3	2.4559	1.5347		1.5234	2.5537	3.4230	2.7476	2.1372	1.0931	1.0937	2.1635	2.1733	2.1635	2.7696	3.4932	2.8628
C4	3.8418	2.5566	1.5234		3.0935	4.7904	4.1562	2.7764	2.1472	2.1551	1.0896	1.0886	1.0910	3.3942	4.1106	2.8274
C5	2.5049	1.5182	2.5537	3.0935		2.8034	3.4997	2.1572	3.4796	2.7929	4.1070	2.8342	3.3979	1.0902	1.0886	1.0883
O6	1.2149	2.4194	3.4230	4.7904	2.8034		2.0137	3.0990	3.7102	3.3709	5.5708	5.0073	5.1702	2.8340	2.6925	3.8783
H7	1.1077	2.2115	2.7476	4.1562	3.4997	2.0137		2.4698	2.4350	3.0955	4.7733	4.7906	4.3454	3.8504	3.7351	4.3397
H8	2.0938	1.0977	2.1372	2.7764	2.1572	3.0990	2.4698		2.4578	3.0375	3.7406	3.2234	2.5510	3.0624	2.5384	2.4726
H9	2.6136	2.1536	1.0931	2.1472	3.4796	3.7102	2.4350	2.4578		1.7557	2.4462	3.0619	2.5320	3.7536	4.2945	3.8487
H10	2.6977	2.1485	1.0937	2.1551	2.7929	3.3709	3.0955	3.0375	1.7557		2.5217	2.4865	3.0638	2.5647	3.7528	3.2348
H11	4.6121	3.4964	2.1635	1.0896	4.1070	5.5708	4.7733	3.7406	2.4462	2.5217		1.7584	1.7650	4.2545	5.1508	3.8613
H12	4.2474	2.8702	2.1733	1.0886	2.8342	5.0073	4.7906	3.2234	3.0619	2.4865	1.7584		1.7647	2.9946	3.8699	2.3218
H13	4.1257	2.7779	2.1635	1.0910	3.3979	5.1702	4.3454	2.5510	2.5320	3.0638	1.7650	1.7647		3.9815	4.2658	2.9882
H14	2.8159	2.1550	2.7696	3.3942	1.0902	2.8340	3.8504	3.0624	3.7536	2.5647	4.2545	2.9946	3.9815		1.7568	1.7696
H15	2.7028	2.1600	3.4932	4.1106	1.0886	2.6925	3.7351	2.5384	4.2945	3.7528	5.1508	3.8699	4.2658	1.7568		1.7652
H16	3.4497	2.1629	2.8628	2.8274	1.0883	3.8783	4.3397	2.4726	3.8487	3.2348	3.8613	2.3218	2.9882	1.7696	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	107.706	C1	C2	C5	111.809
C1	C2	H8	105.956	C2	C1	O6	125.148
C2	C1	H7	114.686	C2	C3	C4	113.445
C2	C3	H9	108.915	C2	C3	H10	108.488
C2	C5	H14	110.335	C2	C5	H15	110.830
C2	C5	H16	111.084	C3	C2	C5	113.536
C3	C2	H8	107.398	C3	C4	H11	110.692
C3	C4	H12	111.538	C3	C4	H13	110.605
C4	C3	H9	109.194	C4	C3	H10	109.776
C5	C2	H8	110.061	O6	C1	H7	120.149
H9	C3	H10	106.805	H11	C4	H12	107.668
H11	C4	H13	108.079	H12	C4	H13	108.127
H14	C5	H15	107.475	H14	C5	H16	108.645
H15	C5	H16	108.362

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

using model chemistry: MP2=FULL/TZVP

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/TZVP

States and conformations

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