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	hartrees
Energy at 0K	-269.109937
Energy at 298.15K	-269.120811
HF Energy	-268.513320
Nuclear repulsion energy	237.734725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3014	16.47
2	A	3170	3005	19.38
3	A	3167	3002	29.49
4	A	3154	2990	26.19
5	A	3114	2952	14.19
6	A	3096	2935	9.81
7	A	3085	2924	15.58
8	A	3068	2909	22.34
9	A	3055	2896	8.07
10	A	2935	2782	119.00
11	A	1635	1550	43.82
12	A	1610	1526	3.70
13	A	1605	1521	8.71
14	A	1598	1515	4.84
15	A	1594	1511	7.20
16	A	1581	1499	0.06
17	A	1499	1421	8.24
18	A	1490	1412	6.95
19	A	1464	1388	1.05
20	A	1423	1349	4.81
21	A	1399	1327	0.73
22	A	1367	1295	2.93
23	A	1344	1274	1.08
24	A	1248	1183	1.21
25	A	1185	1123	3.28
26	A	1161	1101	5.35
27	A	1058	1003	5.23
28	A	1049	994	3.05
29	A	1018	965	17.14
30	A	969	919	0.35
31	A	907	860	19.61
32	A	825	782	5.27
33	A	788	747	3.59
34	A	675	640	5.01
35	A	420	398	0.62
36	A	398	377	0.50
37	A	304	288	6.57
38	A	271	257	0.54
39	A	237	225	2.02
40	A	198	187	0.60
41	A	101	95	1.34
42	A	85	81	2.72

Atom	x (Å)	y (Å)	z (Å)
C1	-1.370	-0.723	0.203
C2	-0.075	0.057	0.414
C3	1.078	-0.683	-0.323
C4	2.477	-0.116	0.022
C5	-0.257	1.514	-0.056
O6	-2.434	-0.230	-0.232
H7	-1.296	-1.796	0.467
H8	0.148	0.032	1.493
H9	1.048	-1.749	-0.055
H10	0.901	-0.611	-1.405
H11	3.259	-0.688	-0.488
H12	2.561	0.930	-0.285
H13	2.652	-0.177	1.103
H14	-0.426	1.532	-1.138
H15	-1.129	1.962	0.428
H16	0.626	2.116	0.176

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5264	2.5044	3.8988	2.5121	1.2504	1.1075	2.1296	2.6387	2.7850	4.6807	4.2925	4.1572	2.7882	2.7048	3.4705
C2	1.5264		1.5559	2.5875	1.5418	2.4626	2.2199	1.1020	2.1771	2.1691	3.5334	2.8635	2.8222	2.1696	2.1774	2.1881
C3	2.5044	1.5559		1.5489	2.5851	3.5419	2.7385	2.1623	1.0991	1.0978	2.1874	2.1922	2.1834	2.7993	3.5264	2.8796
C4	3.8988	2.5875	1.5489		3.1840	4.9187	4.1542	2.7586	2.1715	2.1827	1.0954	1.0938	1.0959	3.5347	4.1821	2.9041
C5	2.5121	1.5418	2.5851	3.1840		2.7953	3.5086	2.1817	3.5139	2.7706	4.1712	2.8870	3.5586	1.0951	1.0939	1.0934
O6	1.2504	2.4626	3.5419	4.9187	2.7953		2.0575	3.1156	3.8019	3.5555	5.7170	5.1283	5.2581	2.8206	2.6350	3.8775
H7	1.1075	2.2199	2.7385	4.1542	3.5086	2.0575		2.5449	2.4015	3.1202	4.7846	4.7830	4.3141	3.7959	3.7616	4.3685
H8	2.1296	1.1020	2.1623	2.7586	2.1817	3.1156	2.5449		2.5248	3.0619	3.7584	3.1293	2.5432	3.0823	2.5475	2.5115
H9	2.6387	2.1771	1.0991	2.1715	3.5139	3.8019	2.4015	2.5248		1.7712	2.4910	3.0858	2.5266	3.7563	4.3291	3.8947
H10	2.7850	2.1691	1.0978	2.1827	2.7706	3.5555	3.1202	3.0619	1.7712		2.5307	2.5268	3.0884	2.5354	3.7554	3.1642
H11	4.6807	3.5334	2.1874	1.0954	4.1712	5.7170	4.7846	3.7584	2.4910	2.5307		1.7742	1.7779	4.3516	5.2080	3.9039
H12	4.2925	2.8635	2.1922	1.0938	2.8870	5.1283	4.7830	3.1293	3.0858	2.5268	1.7742		1.7775	3.1649	3.8980	2.3161
H13	4.1572	2.8222	2.1834	1.0959	3.5586	5.2581	4.3141	2.5432	2.5266	3.0884	1.7779	1.7775		4.1735	4.3966	3.1974
H14	2.7882	2.1696	2.7993	3.5347	1.0951	2.8206	3.7959	3.0823	3.7563	2.5354	4.3516	3.1649	4.1735		1.7693	1.7817
H15	2.7048	2.1774	3.5264	4.1821	1.0939	2.6350	3.7616	2.5475	4.3291	3.7554	5.2080	3.8980	4.3966	1.7693		1.7802
H16	3.4705	2.1881	2.8796	2.9041	1.0934	3.8775	4.3685	2.5115	3.8947	3.1642	3.9039	2.3161	3.1974	1.7817	1.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.678	C1	C2	C5	109.919
C1	C2	H8	107.127	C2	C1	O6	124.658
C2	C1	H7	113.930	C2	C3	C4	112.901
C2	C3	H9	108.956	C2	C3	H10	108.420
C2	C5	H14	109.566	C2	C5	H15	110.250
C2	C5	H16	111.130	C3	C2	C5	113.134
C3	C2	H8	107.666	C3	C4	H11	110.458
C3	C4	H12	110.929	C3	C4	H13	110.109
C4	C3	H9	109.003	C4	C3	H10	109.947
C5	C2	H8	110.113	O6	C1	H7	121.410
H9	C3	H10	107.463	H11	C4	H12	108.277
H11	C4	H13	108.457	H12	C4	H13	108.539
H14	C5	H15	107.863	H14	C5	H16	109.003
H15	C5	H16	108.958

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

using model chemistry: MP2=FULL/3-21G*

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/3-21G*

States and conformations

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