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	hartrees
Energy at 0K	-271.100213
Energy at 298.15K	-271.111071
HF Energy	-270.110088
Nuclear repulsion energy	240.527338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3004	19.30
2	A	3159	2994	29.57
3	A	3154	2990	33.97
4	A	3145	2981	36.46
5	A	3102	2941	21.94
6	A	3081	2921	13.77
7	A	3070	2911	21.80
8	A	3060	2901	30.12
9	A	3039	2881	17.89
10	A	2959	2805	95.94
11	A	1852	1756	139.97
12	A	1539	1459	1.91
13	A	1531	1451	8.16
14	A	1525	1446	7.08
15	A	1524	1445	6.43
16	A	1512	1433	0.61
17	A	1477	1400	7.40
18	A	1454	1378	0.78
19	A	1452	1376	5.48
20	A	1418	1345	2.57
21	A	1399	1326	1.76
22	A	1341	1271	1.47
23	A	1309	1241	0.32
24	A	1226	1162	1.07
25	A	1195	1133	3.67
26	A	1145	1085	2.67
27	A	1071	1015	0.08
28	A	1041	987	9.09
29	A	999	947	4.21
30	A	958	908	1.79
31	A	929	881	13.53
32	A	810	768	5.54
33	A	795	754	2.22
34	A	677	642	9.06
35	A	415	393	0.59
36	A	390	369	0.48
37	A	308	292	3.77
38	A	258	245	1.65
39	A	244	232	2.52
40	A	204	194	0.15
41	A	96	91	2.27
42	A	74	70	5.24

Atom	x (Å)	y (Å)	z (Å)
C1	-1.384	-0.682	0.223
C2	-0.088	0.074	0.423
C3	1.037	-0.711	-0.273
C4	2.431	-0.141	-0.022
C5	-0.202	1.521	-0.041
O6	-2.377	-0.233	-0.290
H7	-1.367	-1.731	0.577
H8	0.109	0.046	1.504
H9	1.008	-1.750	0.073
H10	0.835	-0.733	-1.349
H11	3.195	-0.788	-0.456
H12	2.546	0.849	-0.464
H13	2.627	-0.058	1.051
H14	-0.323	1.566	-1.125
H15	-1.070	2.004	0.408
H16	0.687	2.090	0.233

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5133	2.4710	3.8610	2.5137	1.2048	1.1074	2.0969	2.6236	2.7203	4.6302	4.2729	4.1424	2.8279	2.7106	3.4596
C2	1.5133		1.5379	2.5670	1.5237	2.4170	2.2175	1.0990	2.1560	2.1546	3.5061	2.8851	2.7897	2.1629	2.1657	2.1679
C3	2.4710	1.5379		1.5275	2.5634	3.4473	2.7459	2.1424	1.0947	1.0953	2.1674	2.1794	2.1696	2.7861	3.5036	2.8677
C4	3.8610	2.5670	1.5275		3.1135	4.8167	4.1610	2.7845	2.1502	2.1586	1.0914	1.0906	1.0930	3.4229	4.1282	2.8427
C5	2.5137	1.5237	2.5634	3.1135		2.8052	3.5092	2.1579	3.4890	2.8046	4.1282	2.8598	3.4184	1.0921	1.0901	1.0902
O6	1.2048	2.4170	3.4473	4.8167	2.8052		2.0041	3.0779	3.7271	3.4195	5.6022	5.0433	5.1834	2.8555	2.6832	3.8802
H7	1.1074	2.2175	2.7459	4.1610	3.5092	2.0041		2.4889	2.4280	3.0917	4.7717	4.8013	4.3560	3.8548	3.7508	4.3513
H8	2.0969	1.0990	2.1424	2.7845	2.1579	3.0779	2.4889		2.4656	3.0450	3.7495	3.2333	2.5605	3.0671	2.5345	2.4745
H9	2.6236	2.1560	1.0947	2.1502	3.4890	3.7271	2.4280	2.4656		1.7569	2.4470	3.0673	2.5374	3.7685	4.3035	3.8559
H10	2.7203	2.1546	1.0953	2.1586	2.8046	3.4195	3.0917	3.0450	1.7569		2.5237	2.4922	3.0698	2.5838	3.7692	3.2389
H11	4.6302	3.5061	2.1674	1.0914	4.1282	5.6022	4.7717	3.7495	2.4470	2.5237		1.7617	1.7678	4.2856	5.1702	3.8788
H12	4.2729	2.8851	2.1794	1.0906	2.8598	5.0433	4.8013	3.2333	3.0673	2.4922	1.7617		1.7676	3.0297	3.8942	2.3405
H13	4.1424	2.7897	2.1696	1.0930	3.4184	5.1834	4.3560	2.5605	2.5374	3.0698	1.7678	1.7676		4.0091	4.2815	3.0071
H14	2.8279	2.1629	2.7861	3.4229	1.0921	2.8555	3.8548	3.0671	3.7685	2.5838	4.2856	3.0297	4.0091		1.7607	1.7718
H15	2.7106	2.1657	3.5036	4.1282	1.0901	2.6832	3.7508	2.5345	4.3035	3.7692	5.1702	3.8942	4.2815	1.7607		1.7676
H16	3.4596	2.1679	2.8677	2.8427	1.0902	3.8802	4.3513	2.4745	3.8559	3.2389	3.8788	2.3405	3.0071	1.7718	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.162	C1	C2	C5	111.726
C1	C2	H8	105.688	C2	C1	O6	125.171
C2	C1	H7	114.710	C2	C3	C4	113.733
C2	C3	H9	108.796	C2	C3	H10	108.653
C2	C5	H14	110.466	C2	C5	H15	110.815
C2	C5	H16	110.974	C3	C2	C5	113.704
C3	C2	H8	107.507	C3	C4	H11	110.599
C3	C4	H12	111.607	C3	C4	H13	110.674
C4	C3	H9	109.052	C4	C3	H10	109.672
C5	C2	H8	109.662	O6	C1	H7	120.112
H9	C3	H10	106.695	H11	C4	H12	107.679
H11	C4	H13	108.055	H12	C4	H13	108.090
H14	C5	H15	107.582	H14	C5	H16	108.564
H15	C5	H16	108.333

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

using model chemistry: CCD/TZVP

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/TZVP

States and conformations

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