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	hartrees
Energy at 0K	-271.128520
Energy at 298.15K	-271.139357
HF Energy	-270.051032
Nuclear repulsion energy	240.336418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3029	13.91
2	A	3189	3021	16.32
3	A	3184	3016	24.01
4	A	3175	3007	23.56
5	A	3128	2963	15.82
6	A	3107	2943	9.98
7	A	3097	2933	15.60
8	A	3083	2921	21.90
9	A	3058	2896	12.64
10	A	2961	2804	88.49
11	A	1876	1777	125.20
12	A	1545	1464	2.77
13	A	1539	1457	7.43
14	A	1531	1451	5.36
15	A	1528	1447	6.74
16	A	1519	1439	1.19
17	A	1467	1390	8.68
18	A	1450	1374	2.13
19	A	1442	1366	4.10
20	A	1412	1338	3.15
21	A	1397	1323	1.75
22	A	1338	1268	0.88
23	A	1305	1236	0.25
24	A	1220	1156	1.37
25	A	1196	1133	3.77
26	A	1145	1084	3.30
27	A	1072	1015	0.04
28	A	1039	984	11.33
29	A	994	942	5.25
30	A	959	908	3.37
31	A	934	884	12.06
32	A	810	767	5.61
33	A	793	751	2.37
34	A	671	636	9.34
35	A	409	387	0.70
36	A	392	371	0.61
37	A	302	286	4.23
38	A	264	250	0.64
39	A	241	228	3.13
40	A	205	194	0.36
41	A	97	92	2.63
42	A	78	74	3.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.375	-0.695	0.216
C2	-0.084	0.072	0.410
C3	1.049	-0.692	-0.299
C4	2.442	-0.137	0.003
C5	-0.230	1.521	-0.048
O6	-2.382	-0.243	-0.262
H7	-1.336	-1.754	0.546
H8	0.123	0.041	1.490
H9	1.011	-1.745	0.003
H10	0.867	-0.671	-1.379
H11	3.213	-0.750	-0.467
H12	2.558	0.882	-0.368
H13	2.632	-0.126	1.080
H14	-0.389	1.565	-1.128
H15	-1.092	1.990	0.428
H16	0.659	2.104	0.196

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5147	2.4780	3.8635	2.5084	1.2025	1.1095	2.0998	2.6153	2.7516	4.6387	4.2784	4.1385	2.8089	2.7086	3.4600
C2	1.5147		1.5395	2.5670	1.5261	2.4147	2.2181	1.0995	2.1601	2.1582	3.5093	2.8715	2.8043	2.1649	2.1663	2.1734
C3	2.4780	1.5395		1.5297	2.5680	3.4598	2.7433	2.1428	1.0954	1.0954	2.1712	2.1825	2.1739	2.8017	3.5075	2.8659
C4	3.8635	2.5670	1.5297		3.1447	4.8319	4.1446	2.7599	2.1523	2.1621	1.0918	1.0912	1.0931	3.4910	4.1460	2.8701
C5	2.5084	1.5261	2.5680	3.1447		2.7906	3.5069	2.1629	3.4935	2.7892	4.1456	2.8786	3.4893	1.0922	1.0905	1.0905
O6	1.2025	2.4147	3.4598	4.8319	2.7906		2.0073	3.0698	3.7193	3.4618	5.6209	5.0679	5.1914	2.8272	2.6699	3.8681
H7	1.1095	2.2181	2.7433	4.1446	3.5069	2.0073		2.4980	2.4085	3.1189	4.7665	4.7906	4.3214	3.8361	3.7537	4.3566
H8	2.0998	1.0995	2.1428	2.7599	2.1629	3.0698	2.4980		2.4874	3.0476	3.7418	3.1767	2.5476	3.0717	2.5300	2.4928
H9	2.6153	2.1601	1.0954	2.1523	3.4935	3.7193	2.4085	2.4874		1.7551	2.4611	3.0715	2.5311	3.7672	4.3068	3.8692
H10	2.7516	2.1582	1.0954	2.1621	2.7892	3.4618	3.1189	3.0476	1.7551		2.5175	2.5091	3.0748	2.5774	3.7662	3.1976
H11	4.6387	3.5093	2.1712	1.0918	4.1456	5.6209	4.7665	3.7418	2.4611	2.5175		1.7617	1.7663	4.3321	5.1806	3.8871
H12	4.2784	2.8715	2.1825	1.0912	2.8786	5.0679	4.7906	3.1767	3.0715	2.5091	1.7617		1.7662	3.1190	3.8968	2.3281
H13	4.1385	2.8043	2.1739	1.0931	3.4893	5.1914	4.3214	2.5476	2.5311	3.0748	1.7663	1.7662		4.1058	4.3323	3.1061
H14	2.8089	2.1649	2.8017	3.4910	1.0922	2.8272	3.8361	3.0717	3.7672	2.5774	4.3321	3.1190	4.1058		1.7593	1.7717
H15	2.7086	2.1663	3.5075	4.1460	1.0905	2.6699	3.7537	2.5300	4.3068	3.7662	5.1806	3.8968	4.3323	1.7593		1.7692
H16	3.4600	2.1734	2.8659	2.8701	1.0905	3.8681	4.3566	2.4928	3.8692	3.1976	3.8871	2.3281	3.1061	1.7717	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.452	C1	C2	C5	111.161
C1	C2	H8	105.785	C2	C1	O6	125.025
C2	C1	H7	114.518	C2	C3	C4	113.519
C2	C3	H9	108.969	C2	C3	H10	108.816
C2	C5	H14	110.456	C2	C5	H15	110.666
C2	C5	H16	111.233	C3	C2	C5	113.796
C3	C2	H8	107.405	C3	C4	H11	110.730
C3	C4	H12	111.674	C3	C4	H13	110.865
C4	C3	H9	109.027	C4	C3	H10	109.793
C5	C2	H8	109.867	O6	C1	H7	120.453
H9	C3	H10	106.475	H11	C4	H12	107.616
H11	C4	H13	107.878	H12	C4	H13	107.920
H14	C5	H15	107.419	H14	C5	H16	108.527
H15	C5	H16	108.423

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

using model chemistry: CCD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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