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	hartrees
Energy at 0K	-270.983406
Energy at 298.15K	-270.994238
HF Energy	-270.039792
Nuclear repulsion energy	238.948824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3024	16.82
2	A	3180	3014	22.75
3	A	3174	3009	28.97
4	A	3166	3001	31.95
5	A	3115	2953	21.96
6	A	3096	2934	13.82
7	A	3084	2923	18.84
8	A	3070	2910	32.71
9	A	3045	2886	18.80
10	A	2956	2802	109.31
11	A	1887	1789	137.93
12	A	1511	1432	2.52
13	A	1505	1427	8.07
14	A	1499	1421	5.22
15	A	1496	1418	7.74
16	A	1487	1410	1.03
17	A	1450	1374	7.09
18	A	1428	1354	4.61
19	A	1422	1348	3.05
20	A	1392	1320	2.14
21	A	1382	1310	2.10
22	A	1319	1251	0.81
23	A	1288	1221	0.47
24	A	1207	1144	1.86
25	A	1190	1128	4.02
26	A	1136	1077	1.69
27	A	1069	1013	0.36
28	A	1032	978	9.92
29	A	981	930	4.07
30	A	951	901	6.00
31	A	930	882	9.10
32	A	809	766	6.43
33	A	787	746	1.84
34	A	665	631	9.22
35	A	408	387	0.75
36	A	394	374	0.52
37	A	302	286	4.75
38	A	263	249	0.37
39	A	239	227	2.64
40	A	208	198	0.45
41	A	98	93	2.89
42	A	78	74	2.71

Atom	x (Å)	y (Å)	z (Å)
C1	-1.382	-0.705	0.206
C2	-0.085	0.069	0.401
C3	1.062	-0.690	-0.303
C4	2.457	-0.135	0.012
C5	-0.236	1.526	-0.050
O6	-2.400	-0.242	-0.247
H7	-1.332	-1.780	0.517
H8	0.119	0.035	1.492
H9	1.022	-1.754	-0.004
H10	0.887	-0.665	-1.396
H11	3.239	-0.750	-0.464
H12	2.577	0.899	-0.353
H13	2.642	-0.133	1.101
H14	-0.403	1.575	-1.140
H15	-1.103	1.996	0.439
H16	0.663	2.114	0.193

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5228	2.4967	3.8863	2.5206	1.2067	1.1209	2.1105	2.6317	2.7783	4.6696	4.3078	4.1616	2.8227	2.7249	3.4826
C2	1.5228		1.5453	2.5801	1.5318	2.4238	2.2338	1.1108	2.1714	2.1711	3.5311	2.8883	2.8227	2.1777	2.1794	2.1873
C3	2.4967	1.5453		1.5345	2.5799	3.4912	2.7557	2.1535	1.1065	1.1069	2.1837	2.1957	2.1858	2.8243	3.5288	2.8752
C4	3.8863	2.5801	1.5345		3.1643	4.8653	4.1621	2.7724	2.1640	2.1747	1.1028	1.1026	1.1046	3.5261	4.1712	2.8823
C5	2.5206	1.5318	2.5799	3.1643		2.8008	3.5288	2.1739	3.5130	2.8057	4.1740	2.8974	3.5153	1.1036	1.1013	1.1017
O6	1.2067	2.4238	3.4912	4.8653	2.8008		2.0230	3.0737	3.7493	3.5077	5.6658	5.1067	5.2200	2.8431	2.6755	3.8891
H7	1.1209	2.2338	2.7557	4.1621	3.5288	2.0230		2.5205	2.4112	3.1351	4.7873	4.8182	4.3412	3.8558	3.7841	4.3878
H8	2.1105	1.1108	2.1535	2.7724	2.1739	3.0737	2.5205		2.5008	3.0695	3.7650	3.1923	2.5583	3.0939	2.5395	2.5112
H9	2.6317	2.1714	1.1065	2.1640	3.5130	3.7493	2.4112	2.5008		1.7729	2.4768	3.0949	2.5439	3.7957	4.3332	3.8899
H10	2.7783	2.1711	1.1069	2.1747	2.8057	3.5077	3.1351	3.0695	1.7729		2.5310	2.5276	3.0979	2.5981	3.7961	3.2092
H11	4.6696	3.5311	2.1837	1.1028	4.1740	5.6658	4.7873	3.7650	2.4768	2.5310		1.7803	1.7851	4.3736	5.2163	3.9074
H12	4.3078	2.8883	2.1957	1.1026	2.8974	5.1067	4.8182	3.1923	3.0949	2.5276	1.7803		1.7844	3.1555	3.9209	2.3316
H13	4.1616	2.8227	2.1858	1.1046	3.5153	5.2200	4.3412	2.5583	2.5439	3.0979	1.7851	1.7844		4.1488	4.3586	3.1289
H14	2.8227	2.1777	2.8243	3.5261	1.1036	2.8431	3.8558	3.0939	3.7957	2.5981	4.3736	3.1555	4.1488		1.7774	1.7900
H15	2.7249	2.1794	3.5288	4.1712	1.1013	2.6755	3.7841	2.5395	4.3332	3.7961	5.2163	3.9209	4.3586	1.7774		1.7875
H16	3.4826	2.1873	2.8752	2.8823	1.1017	3.8891	4.3878	2.5112	3.8899	3.2092	3.9074	2.3316	3.1289	1.7900	1.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.927	C1	C2	C5	111.212
C1	C2	H8	105.456	C2	C1	O6	124.842
C2	C1	H7	114.480	C2	C3	C4	113.809
C2	C3	H9	108.812	C2	C3	H10	108.766
C2	C5	H14	110.385	C2	C5	H15	110.661
C2	C5	H16	111.266	C3	C2	C5	113.945
C3	C2	H8	107.212	C3	C4	H11	110.726
C3	C4	H12	111.694	C3	C4	H13	110.790
C4	C3	H9	108.975	C4	C3	H10	109.773
C5	C2	H8	109.670	O6	C1	H7	120.676
H9	C3	H10	106.442	H11	C4	H12	107.655
H11	C4	H13	107.934	H12	C4	H13	107.888
H14	C5	H15	107.432	H14	C5	H16	108.518
H15	C5	H16	108.462

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

using model chemistry: MP3/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: MP3/cc-pVDZ

States and conformations

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