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	hartrees
Energy at 0K	-270.945171
Energy at 298.15K	-270.956055
Nuclear repulsion energy	230.429454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3028	27.31
2	A'	3094	2941	26.25
3	A'	3084	2931	19.92
4	A'	3074	2922	28.76
5	A'	3065	2913	16.74
6	A'	2946	2800	162.90
7	A'	1790	1701	95.19
8	A'	1508	1433	5.55
9	A'	1492	1418	0.89
10	A'	1482	1408	1.25
11	A'	1453	1381	10.05
12	A'	1421	1350	8.77
13	A'	1418	1347	5.37
14	A'	1414	1344	5.11
15	A'	1368	1301	14.59
16	A'	1272	1209	1.84
17	A'	1153	1096	8.16
18	A'	1110	1055	0.58
19	A'	1070	1017	1.22
20	A'	940	894	3.30
21	A'	915	870	9.52
22	A'	697	662	12.98
23	A'	400	380	1.52
24	A'	296	282	4.19
25	A'	139	132	4.19
26	A"	3182	3024	38.02
27	A"	3153	2997	29.26
28	A"	3123	2968	4.52
29	A"	3112	2958	7.81
30	A"	1500	1425	6.80
31	A"	1330	1264	0.22
32	A"	1313	1248	0.06
33	A"	1239	1177	0.02
34	A"	1158	1101	0.21
35	A"	978	930	0.63
36	A"	859	816	0.09
37	A"	753	715	1.62
38	A"	679	645	2.44
39	A"	263	250	0.00
40	A"	189	180	0.93
41	A"	117	111	0.80
42	A"	77	73	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.794	-2.073	0.000
C2	-0.389	-1.131	0.000
C3	0.000	0.343	0.000
C4	-1.210	1.277	0.000
C5	-0.807	2.752	0.000
O6	1.958	-1.712	0.000
H7	0.531	-3.162	0.000
H8	-1.013	-1.385	0.879
H9	-1.013	-1.385	-0.879
H10	0.634	0.548	-0.880
H11	0.634	0.548	0.880
H12	-1.838	1.063	0.884
H13	-1.838	1.063	-0.884
H14	-1.689	3.412	0.000
H15	-0.203	2.994	-0.890
H16	-0.203	2.994	0.890

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5116	2.5424	3.9032	5.0835	1.2189	1.1205	2.1236	2.1236	2.7695	2.7695	4.1878	4.1878	6.0208	5.2394	5.2394
C2	1.5116		1.5243	2.5445	3.9059	2.4181	2.2288	1.1074	1.1074	2.1546	2.1546	2.7740	2.7740	4.7260	4.2238	4.2238
C3	2.5424	1.5243		1.5285	2.5411	2.8389	3.5443	2.1870	2.1870	1.1042	1.1042	2.1627	2.1627	3.5036	2.8036	2.8036
C4	3.9032	2.5445	1.5285		1.5287	4.3560	4.7677	2.8105	2.8105	2.1691	2.1691	1.1055	1.1055	2.1883	2.1796	2.1796
C5	5.0835	3.9059	2.5411	1.5287		5.2520	6.0632	4.2344	4.2344	2.7765	2.7765	2.1671	2.1671	1.1013	1.1024	1.1024
O6	1.2189	2.4181	2.8389	4.3560	5.2520		2.0345	3.1158	3.1158	2.7642	2.7642	4.7848	4.7848	6.2903	5.2546	5.2546
H7	1.1205	2.2288	3.5443	4.7677	6.0632	2.0345		2.5121	2.5121	3.8144	3.8144	4.9230	4.9230	6.9386	6.2623	6.2623
H8	2.1236	1.1074	2.1870	2.8105	4.2344	3.1158	2.5121		1.7579	3.0895	2.5397	2.5831	3.1275	4.9239	4.7912	4.4528
H9	2.1236	1.1074	2.1870	2.8105	4.2344	3.1158	2.5121	1.7579		2.5397	3.0895	3.1275	2.5831	4.9239	4.4528	4.7912
H10	2.7695	2.1546	1.1042	2.1691	2.7765	2.7642	3.8144	3.0895	2.5397		1.7605	3.0801	2.5246	3.7912	2.5845	3.1325
H11	2.7695	2.1546	1.1042	2.1691	2.7765	2.7642	3.8144	2.5397	3.0895	1.7605		2.5246	3.0801	3.7912	3.1325	2.5845
H12	4.1878	2.7740	2.1627	1.1055	2.1671	4.7848	4.9230	2.5831	3.1275	3.0801	2.5246		1.7684	2.5148	3.0897	2.5297
H13	4.1878	2.7740	2.1627	1.1055	2.1671	4.7848	4.9230	3.1275	2.5831	2.5246	3.0801	1.7684		2.5148	2.5297	3.0897
H14	6.0208	4.7260	3.5036	2.1883	1.1013	6.2903	6.9386	4.9239	4.9239	3.7912	3.7912	2.5148	2.5148		1.7818	1.7818
H15	5.2394	4.2238	2.8036	2.1796	1.1024	5.2546	6.2623	4.7912	4.4528	2.5845	3.1325	3.0897	2.5297	1.7818		1.7795
H16	5.2394	4.2238	2.8036	2.1796	1.1024	5.2546	6.2623	4.4528	4.7912	3.1325	2.5845	2.5297	3.0897	1.7818	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.743	C1	C2	H8	107.349
C1	C2	H9	107.349	C2	C1	O6	124.300
C2	C1	H7	114.919	C2	C3	C4	112.915
C2	C3	H10	109.062	C2	C3	H11	109.062
C3	C2	H8	111.424	C3	C2	H9	111.424
C3	C4	C5	112.438	C3	C4	H12	109.329
C3	C4	H13	109.329	C4	C3	H10	109.908
C4	C3	H11	109.908	C4	C5	H14	111.590
C4	C5	H15	110.827	C4	C5	H16	110.827
C5	C4	H12	109.664	C5	C4	H13	109.664
O6	C1	H7	120.781	H8	C2	H9	105.065
H10	C3	H11	105.729	H12	C4	H13	106.224
H14	C5	H15	107.907	H14	C5	H16	107.907
H15	C5	H16	107.624

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: MP2=FULL/cc-pVDZ

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=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)