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	hartrees
Energy at 0K	-270.735622
Energy at 298.15K	-270.746621
HF Energy	-270.019696
Nuclear repulsion energy	240.921827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3021	19.19
2	A	3263	3014	23.39
3	A	3254	3006	36.74
4	A	3243	2996	35.08
5	A	3196	2952	22.67
6	A	3184	2942	12.17
7	A	3170	2928	19.03
8	A	3155	2914	33.85
9	A	3126	2887	19.92
10	A	3068	2834	94.76
11	A	1948	1799	164.61
12	A	1610	1487	3.21
13	A	1605	1483	9.27
14	A	1597	1475	5.10
15	A	1594	1473	7.62
16	A	1587	1466	1.47
17	A	1532	1415	9.58
18	A	1521	1405	3.34
19	A	1506	1391	3.21
20	A	1480	1367	2.23
21	A	1458	1347	3.05
22	A	1398	1292	1.18
23	A	1365	1260	0.19
24	A	1274	1176	1.27
25	A	1242	1147	4.22
26	A	1194	1103	4.69
27	A	1114	1029	0.07
28	A	1081	999	10.50
29	A	1038	959	5.93
30	A	997	921	2.60
31	A	969	895	12.98
32	A	841	777	5.92
33	A	823	760	2.62
34	A	697	644	11.44
35	A	427	395	0.77
36	A	409	378	0.83
37	A	315	291	5.73
38	A	276	255	0.87
39	A	249	230	3.23
40	A	217	201	0.42
41	A	98	91	2.68
42	A	76	70	5.49

Atom	x (Å)	y (Å)	z (Å)
C1	-1.367	-0.697	0.214
C2	-0.085	0.075	0.402
C3	1.050	-0.682	-0.301
C4	2.439	-0.139	0.009
C5	-0.237	1.519	-0.049
O6	-2.379	-0.250	-0.255
H7	-1.328	-1.750	0.541
H8	0.121	0.047	1.478
H9	1.010	-1.733	-0.010
H10	0.876	-0.655	-1.379
H11	3.204	-0.751	-0.464
H12	2.564	0.879	-0.352
H13	2.627	-0.141	1.082
H14	-0.406	1.568	-1.123
H15	-1.089	1.986	0.436
H16	0.651	2.100	0.187

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5091	2.4720	3.8529	2.5016	1.2016	1.1031	2.0902	2.6032	2.7516	4.6222	4.2737	4.1258	2.8004	2.7063	3.4492
C2	1.5091		1.5348	2.5632	1.5206	2.4091	2.2127	1.0959	2.1536	2.1508	3.5000	2.8691	2.8042	2.1582	2.1592	2.1651
C3	2.4720	1.5348		1.5236	2.5623	3.4569	2.7394	2.1357	1.0917	1.0915	2.1615	2.1756	2.1668	2.8030	3.4985	2.8529
C4	3.8529	2.5632	1.5236		3.1487	4.8272	4.1317	2.7505	2.1413	2.1530	1.0883	1.0873	1.0894	3.5054	4.1411	2.8713
C5	2.5016	1.5206	2.5623	3.1487		2.7860	3.4964	2.1512	3.4835	2.7806	4.1436	2.8894	3.4984	1.0880	1.0864	1.0869
O6	1.2016	2.4091	3.4569	4.8272	2.7860		1.9970	3.0573	3.7079	3.4674	5.6100	5.0720	5.1834	2.8201	2.6722	3.8599
H7	1.1031	2.2127	2.7394	4.1317	3.4964	1.9970		2.4920	2.4020	3.1208	4.7486	4.7812	4.3046	3.8243	3.7448	4.3431
H8	2.0902	1.0959	2.1357	2.7505	2.1512	3.0573	2.4920		2.4847	3.0369	3.7302	3.1636	2.5440	3.0588	2.5120	2.4822
H9	2.6032	2.1536	1.0917	2.1413	3.4835	3.7079	2.4020	2.4847		1.7477	2.4466	3.0591	2.5189	3.7605	4.2941	3.8553
H10	2.7516	2.1508	1.0915	2.1530	2.7806	3.4674	3.1208	3.0369	1.7477		2.5033	2.5018	3.0637	2.5784	3.7590	3.1768
H11	4.6222	3.5000	2.1615	1.0883	4.1436	5.6100	4.7486	3.7302	2.4466	2.5033		1.7552	1.7598	4.3410	5.1710	3.8829
H12	4.2737	2.8691	2.1756	1.0873	2.8894	5.0720	4.7812	3.1636	3.0591	2.5018	1.7552		1.7605	3.1449	3.8982	2.3332
H13	4.1258	2.8042	2.1668	1.0894	3.4984	5.1834	4.3046	2.5440	2.5189	3.0637	1.7598	1.7605		4.1207	4.3305	3.1192
H14	2.8004	2.1582	2.8030	3.5054	1.0880	2.8201	3.8243	3.0588	3.7605	2.5784	4.3410	3.1449	4.1207		1.7532	1.7651
H15	2.7063	2.1592	3.4985	4.1411	1.0864	2.6722	3.7448	2.5120	4.2941	3.7590	5.1710	3.8982	4.3305	1.7532		1.7615
H16	3.4492	2.1651	2.8529	2.8713	1.0869	3.8599	4.3431	2.4822	3.8553	3.1768	3.8829	2.3332	3.1192	1.7651	1.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.603	C1	C2	C5	111.320
C1	C2	H8	105.618	C2	C1	O6	125.050
C2	C1	H7	114.900	C2	C3	C4	113.879
C2	C3	H9	108.994	C2	C3	H10	108.790
C2	C5	H14	110.553	C2	C5	H15	110.731
C2	C5	H16	111.180	C3	C2	C5	113.985
C3	C2	H8	107.371	C3	C4	H11	110.595
C3	C4	H12	111.792	C3	C4	H13	110.950
C4	C3	H9	108.808	C4	C3	H10	109.731
C5	C2	H8	109.538	O6	C1	H7	120.049
H9	C3	H10	106.367	H11	C4	H12	107.568
H11	C4	H13	107.821	H12	C4	H13	107.951
H14	C5	H15	107.466	H14	C5	H16	108.500
H15	C5	H16	108.292

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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