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	hartrees
Energy at 0K	-269.106766
Energy at 298.15K	-269.117695
Nuclear repulsion energy	229.059626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	2991	29.48
2	A'	3097	2936	23.45
3	A'	3081	2921	17.11
4	A'	3075	2915	14.17
5	A'	3066	2907	10.94
6	A'	2960	2806	149.59
7	A'	1638	1553	28.42
8	A'	1607	1523	5.34
9	A'	1593	1510	2.77
10	A'	1582	1499	1.29
11	A'	1552	1471	18.21
12	A'	1494	1416	3.53
13	A'	1458	1382	4.14
14	A'	1435	1360	0.83
15	A'	1407	1334	8.06
16	A'	1329	1260	14.70
17	A'	1161	1101	15.17
18	A'	1071	1015	2.23
19	A'	1029	976	2.14
20	A'	933	885	0.41
21	A'	891	845	13.56
22	A'	698	662	8.57
23	A'	407	386	2.20
24	A'	303	287	4.48
25	A'	146	139	4.62
26	A"	3159	2995	56.79
27	A"	3144	2980	9.95
28	A"	3111	2949	2.18
29	A"	3102	2940	5.48
30	A"	1603	1520	6.82
31	A"	1394	1322	0.15
32	A"	1378	1306	0.04
33	A"	1303	1236	0.03
34	A"	1211	1148	0.35
35	A"	1034	980	0.68
36	A"	903	856	0.45
37	A"	780	740	0.99
38	A"	715	678	6.15
39	A"	256	243	0.00
40	A"	193	183	0.82
41	A"	115	109	1.15
42	A"	69	65	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.757	-2.098	0.000
C2	-0.439	-1.154	0.000
C3	0.000	0.326	0.000
C4	-1.201	1.302	0.000
C5	-0.738	2.781	0.000
O6	1.948	-1.713	0.000
H7	0.500	-3.173	0.000
H8	-1.056	-1.375	0.883
H9	-1.056	-1.375	-0.883
H10	0.626	0.513	-0.880
H11	0.626	0.513	0.880
H12	-1.822	1.111	0.884
H13	-1.822	1.111	-0.884
H14	-1.596	3.462	0.000
H15	-0.131	2.988	-0.888
H16	-0.131	2.988	0.888

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5239	2.5393	3.9233	5.1031	1.2514	1.1049	2.1426	2.1426	2.7585	2.7585	4.2110	4.2110	6.0372	5.2386	5.2386
C2	1.5239		1.5431	2.5710	3.9462	2.4510	2.2268	1.0999	1.0999	2.1651	2.1651	2.7972	2.7972	4.7583	4.2469	4.2469
C3	2.5393	1.5431		1.5473	2.5638	2.8191	3.5340	2.1882	2.1882	1.0965	1.0965	2.1723	2.1723	3.5187	2.8094	2.8094
C4	3.9233	2.5710	1.5473		1.5499	4.3586	4.7870	2.8225	2.8225	2.1760	2.1760	1.0977	1.0977	2.1957	2.1854	2.1854
C5	5.1031	3.9462	2.5638	1.5499		5.2348	6.0812	4.2609	4.2609	2.7893	2.7893	2.1789	2.1789	1.0953	1.0955	1.0955
O6	1.2514	2.4510	2.8191	4.3586	5.2348		2.0559	3.1492	3.1492	2.7337	2.7337	4.7922	4.7922	6.2713	5.2154	5.2154
H7	1.1049	2.2268	3.5340	4.7870	6.0812	2.0559		2.5367	2.5367	3.7914	3.7914	4.9524	4.9524	6.9578	6.2561	6.2561
H8	2.1426	1.0999	2.1882	2.8225	4.2609	3.1492	2.5367		1.7659	3.0831	2.5291	2.6013	3.1448	4.9463	4.7988	4.4601
H9	2.1426	1.0999	2.1882	2.8225	4.2609	3.1492	2.5367	1.7659		2.5291	3.0831	3.1448	2.6013	4.9463	4.4601	4.7988
H10	2.7585	2.1651	1.0965	2.1760	2.7893	2.7337	3.7914	3.0831	2.5291		1.7605	3.0768	2.5205	3.7959	2.5880	3.1344
H11	2.7585	2.1651	1.0965	2.1760	2.7893	2.7337	3.7914	2.5291	3.0831	1.7605		2.5205	3.0768	3.7959	3.1344	2.5880
H12	4.2110	2.7972	2.1723	1.0977	2.1789	4.7922	4.9524	2.6013	3.1448	3.0768	2.5205		1.7687	2.5219	3.0865	2.5268
H13	4.2110	2.7972	2.1723	1.0977	2.1789	4.7922	4.9524	3.1448	2.6013	2.5205	3.0768	1.7687		2.5219	2.5268	3.0865
H14	6.0372	4.7583	3.5187	2.1957	1.0953	6.2713	6.9578	4.9463	4.9463	3.7959	3.7959	2.5219	2.5219		1.7778	1.7778
H15	5.2386	4.2469	2.8094	2.1854	1.0955	5.2154	6.2561	4.7988	4.4601	2.5880	3.1344	3.0865	2.5268	1.7778		1.7761
H16	5.2386	4.2469	2.8094	2.1854	1.0955	5.2154	6.2561	4.4601	4.7988	3.1344	2.5880	2.5268	3.0865	1.7778	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.773	C1	C2	H8	108.413
C1	C2	H9	108.413	C2	C1	O6	123.757
C2	C1	H7	114.863	C2	C3	C4	112.593
C2	C3	H10	109.039	C2	C3	H11	109.039
C3	C2	H8	110.647	C3	C2	H9	110.647
C3	C4	C5	111.743	C3	C4	H12	109.245
C3	C4	H13	109.245	C4	C3	H10	109.603
C4	C3	H11	109.603	C4	C5	H14	111.046
C4	C5	H15	110.219	C4	C5	H16	110.219
C5	C4	H12	109.582	C5	C4	H13	109.582
O6	C1	H7	121.380	H8	C2	H9	106.779
H10	C3	H11	106.793	H12	C4	H13	107.340
H14	C5	H15	108.484	H14	C5	H16	108.484
H15	C5	H16	108.316

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: MP2=FULL/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)