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	hartrees
Energy at 0K	-49.337430
Energy at 298.15K	-49.348101
HF Energy	-48.815858
Nuclear repulsion energy	126.674909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3022	69.21
2	A'	3054	2951	42.05
3	A'	3030	2928	31.29
4	A'	3024	2922	74.98
5	A'	3020	2918	46.70
6	A'	2980	2879	134.08
7	A'	1580	1527	51.24
8	A'	1534	1482	11.05
9	A'	1522	1471	1.20
10	A'	1519	1467	0.66
11	A'	1495	1445	19.56
12	A'	1452	1404	4.57
13	A'	1434	1385	2.17
14	A'	1408	1360	4.21
15	A'	1385	1339	8.48
16	A'	1307	1263	6.07
17	A'	1146	1107	12.87
18	A'	1091	1054	0.52
19	A'	1048	1012	0.87
20	A'	921	890	0.25
21	A'	898	868	8.51
22	A'	665	643	11.57
23	A'	389	376	1.78
24	A'	284	275	4.51
25	A'	133	129	5.96
26	A"	3132	3027	165.48
27	A"	3121	3016	6.67
28	A"	3085	2981	8.52
29	A"	3074	2971	20.59
30	A"	1529	1477	8.02
31	A"	1345	1300	0.16
32	A"	1330	1285	0.00
33	A"	1263	1221	0.14
34	A"	1167	1128	1.48
35	A"	986	953	0.45
36	A"	869	839	0.60
37	A"	764	738	1.47
38	A"	689	665	7.71
39	A"	225	217	0.00
40	A"	151	146	2.54
41	A"	105	101	1.55
42	A"	76	73	3.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.833	-2.119	0.000
C2	-0.383	-1.161	0.000
C3	0.000	0.358	0.000
C4	-1.266	1.286	0.000
C5	-0.879	2.808	0.000
O6	2.054	-1.731	0.000
H7	0.605	-3.215	0.000
H8	-1.007	-1.407	0.893
H9	-1.007	-1.407	-0.893
H10	0.627	0.578	-0.893
H11	0.627	0.578	0.893
H12	-1.888	1.058	0.897
H13	-1.888	1.058	-0.897
H14	-1.784	3.453	0.000
H15	-0.274	3.057	-0.900
H16	-0.274	3.057	0.900

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5480	2.6126	3.9998	5.2159	1.2810	1.1196	2.1654	2.1654	2.8483	2.8483	4.2778	4.2778	6.1559	5.3685	5.3685
C2	1.5480		1.5659	2.6013	3.9999	2.5030	2.2791	1.1166	1.1166	2.2004	2.2004	2.8272	2.8272	4.8220	4.3139	4.3139
C3	2.6126	1.5659		1.5700	2.6035	2.9297	3.6232	2.2189	2.2189	1.1133	1.1133	2.2044	2.2044	3.5729	2.8584	2.8584
C4	3.9998	2.6013	1.5700		1.5707	4.4865	4.8741	2.8487	2.8487	2.2097	2.2097	1.1152	1.1152	2.2281	2.2201	2.2201
C5	5.2159	3.9999	2.6035	1.5707		5.4047	6.2031	4.3104	4.3104	2.8353	2.8353	2.2105	2.2105	1.1116	1.1121	1.1121
O6	1.2810	2.5030	2.9297	4.4865	5.4047		2.0739	3.2049	3.2049	2.8579	2.8579	4.9117	4.9117	6.4508	5.3997	5.3997
H7	1.1196	2.2791	3.6232	4.8741	6.2031	2.0739		2.5813	2.5813	3.8967	3.8967	5.0274	5.0274	7.0829	6.3965	6.3965
H8	2.1654	1.1166	2.2189	2.8487	4.3104	3.2049	2.5813		1.7856	3.1303	2.5709	2.6175	3.1711	5.0018	4.8654	4.5232
H9	2.1654	1.1166	2.2189	2.8487	4.3104	3.2049	2.5813	1.7856		2.5709	3.1303	3.1711	2.6175	5.0018	4.5232	4.8654
H10	2.8483	2.2004	1.1133	2.2097	2.8353	2.8579	3.8967	3.1303	2.5709		1.7859	3.1242	2.5604	3.8572	2.6375	3.1889
H11	2.8483	2.2004	1.1133	2.2097	2.8353	2.8579	3.8967	2.5709	3.1303	1.7859		2.5604	3.1242	3.8572	3.1889	2.6375
H12	4.2778	2.8272	2.2044	1.1152	2.2105	4.9117	5.0274	2.6175	3.1711	3.1242	2.5604		1.7946	2.5596	3.1349	2.5688
H13	4.2778	2.8272	2.2044	1.1152	2.2105	4.9117	5.0274	3.1711	2.6175	2.5604	3.1242	1.7946		2.5596	2.5688	3.1349
H14	6.1559	4.8220	3.5729	2.2281	1.1116	6.4508	7.0829	5.0018	5.0018	3.8572	3.8572	2.5596	2.5596		1.8020	1.8020
H15	5.3685	4.3139	2.8584	2.2201	1.1121	5.3997	6.3965	4.8654	4.5232	2.6375	3.1889	3.1349	2.5688	1.8020		1.7992
H16	5.3685	4.3139	2.8584	2.2201	1.1121	5.3997	6.3965	4.5232	4.8654	3.1889	2.6375	2.5688	3.1349	1.8020	1.7992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.071	C1	C2	H8	107.615
C1	C2	H9	107.615	C2	C1	O6	124.176
C2	C1	H7	116.460	C2	C3	C4	112.097
C2	C3	H10	109.264	C2	C3	H11	109.264
C3	C2	H8	110.498	C3	C2	H9	110.498
C3	C4	C5	111.984	C3	C4	H12	109.190
C3	C4	H13	109.190	C4	C3	H10	109.704
C4	C3	H11	109.704	C4	C5	H14	111.182
C4	C5	H15	110.526	C4	C5	H16	110.526
C5	C4	H12	109.603	C5	C4	H13	109.603
O6	C1	H7	119.364	H8	C2	H9	106.185
H10	C3	H11	106.656	H12	C4	H13	107.147
H14	C5	H15	108.261	H14	C5	H16	108.261
H15	C5	H16	107.980

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: MP2/CEP-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 (Pentanal)

using model chemistry: MP2/CEP-31G

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)