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	hartrees
Energy at 0K	-270.990216
Energy at 298.15K	-271.001047
HF Energy	-270.039357
Nuclear repulsion energy	238.771132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3037	17.84
2	A	3164	3027	22.53
3	A	3158	3022	31.18
4	A	3149	3013	31.59
5	A	3098	2964	22.63
6	A	3079	2946	13.85
7	A	3067	2934	19.24
8	A	3053	2921	33.29
9	A	3030	2898	18.85
10	A	2938	2810	110.53
11	A	1868	1787	127.55
12	A	1510	1444	2.29
13	A	1504	1439	7.71
14	A	1498	1433	4.96
15	A	1495	1430	7.35
16	A	1486	1422	0.96
17	A	1446	1384	6.32
18	A	1428	1366	3.69
19	A	1421	1359	3.79
20	A	1393	1333	2.02
21	A	1381	1322	2.23
22	A	1319	1261	0.79
23	A	1288	1232	0.49
24	A	1207	1154	1.72
25	A	1189	1137	4.00
26	A	1135	1085	1.66
27	A	1068	1022	0.36
28	A	1031	987	9.45
29	A	981	938	3.83
30	A	949	908	5.82
31	A	929	889	8.94
32	A	807	772	6.35
33	A	787	752	1.76
34	A	664	635	8.91
35	A	409	391	0.73
36	A	394	377	0.48
37	A	303	290	4.56
38	A	262	251	0.37
39	A	240	230	2.64
40	A	209	200	0.42
41	A	98	93	2.83
42	A	79	75	2.67

Atom	x (Å)	y (Å)	z (Å)
C1	-1.383	-0.704	0.208
C2	-0.085	0.070	0.402
C3	1.061	-0.690	-0.301
C4	2.458	-0.135	0.010
C5	-0.234	1.526	-0.049
O6	-2.402	-0.242	-0.251
H7	-1.334	-1.780	0.523
H8	0.119	0.037	1.495
H9	1.022	-1.755	0.001
H10	0.885	-0.669	-1.395
H11	3.239	-0.755	-0.465
H12	2.580	0.897	-0.362
H13	2.644	-0.129	1.100
H14	-0.400	1.576	-1.140
H15	-1.103	1.998	0.439
H16	0.665	2.116	0.196

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5239	2.4969	3.8878	2.5215	1.2093	1.1225	2.1127	2.6332	2.7775	4.6710	4.3115	4.1649	2.8255	2.7260	3.4849
C2	1.5239		1.5450	2.5810	1.5319	2.4278	2.2355	1.1121	2.1722	2.1722	3.5327	2.8925	2.8238	2.1794	2.1808	2.1887
C3	2.4969	1.5450		1.5345	2.5797	3.4929	2.7579	2.1549	1.1079	1.1084	2.1847	2.1972	2.1872	2.8245	3.5299	2.8772
C4	3.8878	2.5810	1.5345		3.1642	4.8683	4.1651	2.7758	2.1646	2.1756	1.1042	1.1038	1.1058	3.5244	4.1734	2.8840
C5	2.5215	1.5319	2.5797	3.1642		2.8045	3.5308	2.1745	3.5142	2.8077	4.1763	2.9003	3.5137	1.1049	1.1027	1.1029
O6	1.2093	2.4278	3.4929	4.8683	2.8045		2.0263	3.0796	3.7525	3.5069	5.6686	5.1115	5.2254	2.8471	2.6793	3.8941
H7	1.1225	2.2355	2.7579	4.1651	3.5308	2.0263		2.5214	2.4137	3.1368	4.7895	4.8235	4.3459	3.8607	3.7858	4.3909
H8	2.1127	1.1121	2.1549	2.7758	2.1745	3.0796	2.5214		2.5019	3.0724	3.7683	3.2000	2.5611	3.0963	2.5410	2.5117
H9	2.6332	2.1722	1.1079	2.1646	3.5142	3.7525	2.4137	2.5019		1.7745	2.4761	3.0970	2.5464	3.7982	4.3355	3.8925
H10	2.7775	2.1722	1.1084	2.1756	2.8077	3.5069	3.1368	3.0724	1.7745		2.5330	2.5285	3.1005	2.5996	3.7986	3.2148
H11	4.6710	3.5327	2.1847	1.1042	4.1763	5.6686	4.7895	3.7683	2.4761	2.5330		1.7820	1.7868	4.3746	5.2203	3.9122
H12	4.3115	2.8925	2.1972	1.1038	2.9003	5.1115	4.8235	3.2000	3.0970	2.5285	1.7820		1.7865	3.1539	3.9264	2.3372
H13	4.1649	2.8238	2.1872	1.1058	3.5137	5.2254	4.3459	2.5611	2.5464	3.1005	1.7868	1.7865		4.1467	4.3595	3.1264
H14	2.8255	2.1794	2.8245	3.5244	1.1049	2.8471	3.8607	3.0963	3.7982	2.5996	4.3746	3.1539	4.1467		1.7795	1.7918
H15	2.7260	2.1808	3.5299	4.1734	1.1027	2.6793	3.7858	2.5410	4.3355	3.7986	5.2203	3.9264	4.3595	1.7795		1.7887
H16	3.4849	2.1887	2.8772	2.8840	1.1029	3.8941	4.3909	2.5117	3.8925	3.2148	3.9122	2.3372	3.1264	1.7918	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.904	C1	C2	C5	111.206
C1	C2	H8	105.476	C2	C1	O6	124.920
C2	C1	H7	114.439	C2	C3	C4	113.885
C2	C3	H9	108.814	C2	C3	H10	108.789
C2	C5	H14	110.437	C2	C5	H15	110.681
C2	C5	H16	111.291	C3	C2	C5	113.942
C3	C2	H8	107.263	C3	C4	H11	110.717
C3	C4	H12	111.736	C3	C4	H13	110.817
C4	C3	H9	108.935	C4	C3	H10	109.760
C5	C2	H8	109.635	O6	C1	H7	120.640
H9	C3	H10	106.385	H11	C4	H12	107.616
H11	C4	H13	107.896	H12	C4	H13	107.902
H14	C5	H15	107.431	H14	C5	H16	108.498
H15	C5	H16	108.383

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

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

States and conformations

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