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	hartrees
Energy at 0K	-270.888501
Energy at 298.15K	-270.899368
HF Energy	-270.018443
Nuclear repulsion energy	239.886904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3006	16.52
2	A	3194	2998	20.54
3	A	3187	2992	30.02
4	A	3177	2982	30.52
5	A	3126	2934	20.24
6	A	3115	2924	11.58
7	A	3102	2912	18.16
8	A	3085	2895	27.30
9	A	3051	2863	16.76
10	A	2984	2801	94.43
11	A	1885	1769	124.17
12	A	1569	1473	3.66
13	A	1565	1469	9.94
14	A	1557	1462	5.48
15	A	1554	1459	7.77
16	A	1547	1452	1.64
17	A	1487	1396	9.40
18	A	1477	1387	3.66
19	A	1465	1375	3.44
20	A	1435	1347	2.80
21	A	1416	1329	2.41
22	A	1358	1274	1.26
23	A	1327	1246	0.24
24	A	1240	1164	1.48
25	A	1208	1134	4.19
26	A	1159	1088	3.29
27	A	1088	1021	0.02
28	A	1054	990	10.50
29	A	1009	947	6.77
30	A	965	906	5.41
31	A	945	887	11.13
32	A	820	770	5.47
33	A	803	754	2.55
34	A	679	637	9.91
35	A	418	392	0.72
36	A	399	375	0.75
37	A	308	289	5.42
38	A	269	253	0.81
39	A	242	227	2.81
40	A	211	198	0.41
41	A	96	90	2.60
42	A	74	70	4.36

Atom	x (Å)	y (Å)	z (Å)
C1	-1.370	-0.703	0.214
C2	-0.084	0.072	0.403
C3	1.057	-0.684	-0.305
C4	2.449	-0.136	0.011
C5	-0.240	1.521	-0.050
O6	-2.391	-0.246	-0.253
H7	-1.331	-1.767	0.530
H8	0.126	0.044	1.485
H9	1.016	-1.743	-0.016
H10	0.880	-0.651	-1.388
H11	3.221	-0.744	-0.470
H12	2.567	0.892	-0.343
H13	2.635	-0.145	1.090
H14	-0.413	1.566	-1.129
H15	-1.097	1.988	0.441
H16	0.653	2.105	0.184

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5141	2.4817	3.8662	2.5088	1.2117	1.1104	2.1011	2.6135	2.7628	4.6419	4.2846	4.1380	2.8049	2.7145	3.4618
C2	1.5141		1.5406	2.5711	1.5258	2.4194	2.2258	1.1028	2.1635	2.1586	3.5141	2.8733	2.8129	2.1650	2.1677	2.1736
C3	2.4817	1.5406		1.5290	2.5708	3.4755	2.7511	2.1447	1.0981	1.0979	2.1713	2.1835	2.1742	2.8113	3.5123	2.8607
C4	3.8662	2.5711	1.5290		3.1586	4.8478	4.1492	2.7570	2.1529	2.1634	1.0942	1.0934	1.0955	3.5193	4.1557	2.8767
C5	2.5088	1.5258	2.5708	3.1586		2.7908	3.5123	2.1614	3.4976	2.7863	4.1573	2.8916	3.5132	1.0943	1.0926	1.0929
O6	1.2117	2.4194	3.4755	4.8478	2.7908		2.0123	3.0725	3.7291	3.4859	5.6377	5.0875	5.2033	2.8212	2.6729	3.8712
H7	1.1104	2.2258	2.7511	4.1492	3.5123	2.0123		2.5131	2.4100	3.1325	4.7713	4.7986	4.3213	3.8342	3.7632	4.3648
H8	2.1011	1.1028	2.1447	2.7570	2.1614	3.0725	2.5131		2.4978	3.0506	3.7446	3.1656	2.5471	3.0728	2.5233	2.4939
H9	2.6135	2.1635	1.0981	2.1529	3.4976	3.7291	2.4100	2.4978		1.7588	2.4625	3.0749	2.5289	3.7725	4.3124	3.8705
H10	2.7628	2.1586	1.0979	2.1634	2.7863	3.4859	3.1325	3.0506	1.7588		2.5153	2.5132	3.0780	2.5797	3.7709	3.1812
H11	4.6419	3.5141	2.1713	1.0942	4.1573	5.6377	4.7713	3.7446	2.4625	2.5153		1.7662	1.7709	4.3560	5.1903	3.8907
H12	4.2846	2.8733	2.1835	1.0934	2.8916	5.0875	4.7986	3.1656	3.0749	2.5132	1.7662		1.7708	3.1551	3.9044	2.3265
H13	4.1380	2.8129	2.1742	1.0955	3.5132	5.2033	4.3213	2.5471	2.5289	3.0780	1.7709	1.7708		4.1410	4.3481	3.1327
H14	2.8049	2.1650	2.8113	3.5193	1.0943	2.8212	3.8342	3.0728	3.7725	2.5797	4.3560	3.1551	4.1410		1.7638	1.7762
H15	2.7145	2.1677	3.5123	4.1557	1.0926	2.6729	3.7632	2.5233	4.3124	3.7709	5.1903	3.9044	4.3481	1.7638		1.7734
H16	3.4618	2.1736	2.8607	2.8767	1.0929	3.8712	4.3648	2.4939	3.8705	3.1812	3.8907	2.3265	3.1327	1.7762	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.665	C1	C2	C5	111.235
C1	C2	H8	105.744	C2	C1	O6	124.780
C2	C1	H7	115.148	C2	C3	C4	113.769
C2	C3	H9	108.996	C2	C3	H10	108.631
C2	C5	H14	110.353	C2	C5	H15	110.670
C2	C5	H16	111.125	C3	C2	C5	113.937
C3	C2	H8	107.293	C3	C4	H11	110.633
C3	C4	H12	111.657	C3	C4	H13	110.792
C4	C3	H9	108.965	C4	C3	H10	109.790
C5	C2	H8	109.573	O6	C1	H7	120.070
H9	C3	H10	106.430	H11	C4	H12	107.674
H11	C4	H13	107.945	H12	C4	H13	107.993
H14	C5	H15	107.517	H14	C5	H16	108.598
H15	C5	H16	108.472

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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