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	hartrees
Energy at 0K	-271.002548
Energy at 298.15K	-271.013359
HF Energy	-270.038805
Nuclear repulsion energy	239.550175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3023	20.71
2	A	3188	3014	28.51
3	A	3182	3009	35.94
4	A	3172	2998	38.63
5	A	3122	2952	23.90
6	A	3107	2937	17.07
7	A	3095	2926	24.64
8	A	3079	2911	35.43
9	A	3047	2880	22.95
10	A	2986	2823	96.34
11	A	1798	1700	158.92
12	A	1554	1469	3.17
13	A	1547	1463	8.56
14	A	1542	1458	5.39
15	A	1538	1454	6.57
16	A	1530	1446	0.75
17	A	1472	1392	7.50
18	A	1465	1385	2.33
19	A	1446	1367	2.13
20	A	1423	1346	3.70
21	A	1400	1323	1.68
22	A	1343	1270	1.76
23	A	1312	1241	0.34
24	A	1230	1162	0.91
25	A	1196	1131	3.30
26	A	1146	1084	2.51
27	A	1076	1017	0.17
28	A	1044	987	9.32
29	A	999	945	4.50
30	A	956	904	3.42
31	A	933	882	11.97
32	A	810	766	5.10
33	A	795	752	1.95
34	A	667	631	8.85
35	A	413	390	0.73
36	A	393	371	0.65
37	A	299	282	4.27
38	A	264	250	0.99
39	A	238	225	2.98
40	A	206	195	0.41
41	A	92	87	2.52
42	A	72	68	5.97

Atom	x (Å)	y (Å)	z (Å)
C1	-1.374	-0.696	0.222
C2	-0.083	0.077	0.406
C3	1.051	-0.691	-0.301
C4	2.447	-0.145	0.003
C5	-0.223	1.528	-0.047
O6	-2.400	-0.247	-0.265
H7	-1.340	-1.749	0.562
H8	0.124	0.046	1.486
H9	1.007	-1.743	-0.000
H10	0.872	-0.666	-1.381
H11	3.213	-0.765	-0.467
H12	2.570	0.873	-0.368
H13	2.634	-0.138	1.080
H14	-0.372	1.580	-1.127
H15	-1.084	2.000	0.427
H16	0.668	2.102	0.208

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5159	2.4809	3.8671	2.5192	1.2215	1.1067	2.0960	2.6111	2.7595	4.6386	4.2861	4.1368	2.8295	2.7191	3.4644
C2	1.5159		1.5415	2.5720	1.5266	2.4337	2.2221	1.1005	2.1609	2.1583	3.5119	2.8766	2.8081	2.1661	2.1672	2.1689
C3	2.4809	1.5415		1.5297	2.5717	3.4796	2.7528	2.1437	1.0954	1.0956	2.1692	2.1815	2.1722	2.8044	3.5110	2.8646
C4	3.8671	2.5720	1.5297		3.1518	4.8557	4.1502	2.7626	2.1513	2.1614	1.0914	1.0906	1.0929	3.4931	4.1530	2.8732
C5	2.5192	1.5266	2.5717	3.1518		2.8177	3.5155	2.1606	3.4960	2.7920	4.1520	2.8874	3.4945	1.0918	1.0899	1.0902
O6	1.2215	2.4337	3.4796	4.8557	2.8177		2.0159	3.0863	3.7310	3.4819	5.6399	5.0962	5.2120	2.8624	2.6945	3.8932
H7	1.1067	2.2221	2.7528	4.1502	3.5155	2.0159		2.4940	2.4134	3.1362	4.7695	4.7987	4.3191	3.8561	3.7597	4.3575
H8	2.0960	1.1005	2.1437	2.7626	2.1606	3.0863	2.4940		2.4885	3.0477	3.7431	3.1792	2.5493	3.0706	2.5289	2.4813
H9	2.6111	2.1609	1.0954	2.1513	3.4960	3.7310	2.4134	2.4885		1.7566	2.4572	3.0698	2.5279	3.7706	4.3089	3.8660
H10	2.7595	2.1583	1.0956	2.1614	2.7920	3.4819	3.1362	3.0477	1.7566		2.5151	2.5063	3.0731	2.5799	3.7686	3.1984
H11	4.6386	3.5119	2.1692	1.0914	4.1520	5.6399	4.7695	3.7431	2.4572	2.5151		1.7618	1.7666	4.3339	5.1866	3.8919
H12	4.2861	2.8766	2.1815	1.0906	2.8874	5.0962	4.7987	3.1792	3.0698	2.5063	1.7618		1.7676	3.1200	3.9060	2.3369
H13	4.1368	2.8081	2.1722	1.0929	3.4945	5.2120	4.3191	2.5493	2.5279	3.0731	1.7666	1.7676		4.1062	4.3380	3.1054
H14	2.8295	2.1661	2.8044	3.4931	1.0918	2.8624	3.8561	3.0706	3.7706	2.5799	4.3339	3.1200	4.1062		1.7608	1.7713
H15	2.7191	2.1672	3.5110	4.1530	1.0899	2.6945	3.7597	2.5289	4.3089	3.7686	5.1866	3.9060	4.3380	1.7608		1.7688
H16	3.4644	2.1689	2.8646	2.8732	1.0902	3.8932	4.3575	2.4813	3.8660	3.1984	3.8919	2.3369	3.1054	1.7713	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.469	C1	C2	C5	111.784
C1	C2	H8	105.367	C2	C1	O6	125.165
C2	C1	H7	114.943	C2	C3	C4	113.744
C2	C3	H9	108.897	C2	C3	H10	108.682
C2	C5	H14	110.532	C2	C5	H15	110.736
C2	C5	H16	110.850	C3	C2	C5	113.901
C3	C2	H8	107.291	C3	C4	H11	110.586
C3	C4	H12	111.624	C3	C4	H13	110.743
C4	C3	H9	108.948	C4	C3	H10	109.727
C5	C2	H8	109.588	O6	C1	H7	119.889
H9	C3	H10	106.595	H11	C4	H12	107.692
H11	C4	H13	107.957	H12	C4	H13	108.099
H14	C5	H15	107.625	H14	C5	H16	108.543
H15	C5	H16	108.454

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

using model chemistry: QCISD/6-31+G**

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: QCISD/6-31+G**

States and conformations

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