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	hartrees
Energy at 0K	-269.096640
Energy at 298.15K	-269.107566
HF Energy	-268.511901
Nuclear repulsion energy	229.014618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3001	29.62
2	A'	3096	2945	23.53
3	A'	3081	2931	17.14
4	A'	3075	2925	14.24
5	A'	3066	2917	10.98
6	A'	2960	2816	149.89
7	A'	1638	1558	28.43
8	A'	1607	1529	5.31
9	A'	1593	1515	2.74
10	A'	1582	1505	1.29
11	A'	1552	1476	18.24
12	A'	1494	1421	3.50
13	A'	1458	1387	4.15
14	A'	1435	1365	0.83
15	A'	1406	1338	8.11
16	A'	1329	1264	14.60
17	A'	1161	1105	15.15
18	A'	1070	1018	2.24
19	A'	1029	979	2.16
20	A'	933	887	0.41
21	A'	891	847	13.55
22	A'	698	664	8.57
23	A'	406	387	2.20
24	A'	303	288	4.48
25	A'	146	139	4.62
26	A"	3158	3005	57.12
27	A"	3143	2990	9.94
28	A"	3110	2959	2.17
29	A"	3101	2950	5.52
30	A"	1603	1525	6.79
31	A"	1394	1326	0.15
32	A"	1378	1311	0.04
33	A"	1303	1240	0.03
34	A"	1211	1152	0.35
35	A"	1034	983	0.68
36	A"	903	859	0.44
37	A"	780	742	0.99
38	A"	715	680	6.13
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	0.758	-2.099	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	2.782	0.000
O6	1.948	-1.713	0.000
H7	0.501	-3.173	0.000
H8	-1.056	-1.376	0.883
H9	-1.056	-1.376	-0.883
H10	0.626	0.513	-0.880
H11	0.626	0.513	0.880
H12	-1.823	1.111	0.884
H13	-1.823	1.111	-0.884
H14	-1.597	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		1.5242	2.5399	3.9243	5.1043	1.2515	1.1050	2.1430	2.1430	2.7592	2.7592	4.2119	4.2119	6.0385	5.2399	5.2399
C2	1.5242		1.5435	2.5717	3.9471	2.4514	2.2270	1.1001	1.1001	2.1655	2.1655	2.7978	2.7978	4.7592	4.2479	4.2479
C3	2.5399	1.5435		1.5477	2.5645	2.8199	3.5347	2.1886	2.1886	1.0966	1.0966	2.1727	2.1727	3.5194	2.8100	2.8100
C4	3.9243	2.5717	1.5477		1.5502	4.3597	4.7878	2.8232	2.8232	2.1764	2.1764	1.0979	1.0979	2.1960	2.1858	2.1858
C5	5.1043	3.9471	2.5645	1.5502		5.2363	6.0824	4.2618	4.2618	2.7899	2.7899	2.1793	2.1793	1.0954	1.0957	1.0957
O6	1.2515	2.4514	2.8199	4.3597	5.2363		2.0562	3.1496	3.1496	2.7346	2.7346	4.7933	4.7933	6.2728	5.2169	5.2169
H7	1.1050	2.2270	3.5347	4.7878	6.0824	2.0562		2.5368	2.5368	3.7922	3.7922	4.9531	4.9531	6.9589	6.2574	6.2574
H8	2.1430	1.1001	2.1886	2.8232	4.2618	3.1496	2.5368		1.7661	3.0835	2.5295	2.6019	3.1455	4.9472	4.7998	4.4610
H9	2.1430	1.1001	2.1886	2.8232	4.2618	3.1496	2.5368	1.7661		2.5295	3.0835	3.1455	2.6019	4.9472	4.4610	4.7998
H10	2.7592	2.1655	1.0966	2.1764	2.7899	2.7346	3.7922	3.0835	2.5295		1.7608	3.0773	2.5210	3.7966	2.5887	3.1351
H11	2.7592	2.1655	1.0966	2.1764	2.7899	2.7346	3.7922	2.5295	3.0835	1.7608		2.5210	3.0773	3.7966	3.1351	2.5887
H12	4.2119	2.7978	2.1727	1.0979	2.1793	4.7933	4.9531	2.6019	3.1455	3.0773	2.5210		1.7690	2.5221	3.0869	2.5272
H13	4.2119	2.7978	2.1727	1.0979	2.1793	4.7933	4.9531	3.1455	2.6019	2.5210	3.0773	1.7690		2.5221	2.5272	3.0869
H14	6.0385	4.7592	3.5194	2.1960	1.0954	6.2728	6.9589	4.9472	4.9472	3.7966	3.7966	2.5221	2.5221		1.7781	1.7781
H15	5.2399	4.2479	2.8100	2.1858	1.0957	5.2169	6.2574	4.7998	4.4610	2.5887	3.1351	3.0869	2.5272	1.7781		1.7764
H16	5.2399	4.2479	2.8100	2.1858	1.0957	5.2169	6.2574	4.4610	4.7998	3.1351	2.5887	2.5272	3.0869	1.7781	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.780	C1	C2	H8	108.409
C1	C2	H9	108.409	C2	C1	O6	123.764
C2	C1	H7	114.846	C2	C3	C4	112.595
C2	C3	H10	109.037	C2	C3	H11	109.037
C3	C2	H8	110.646	C3	C2	H9	110.646
C3	C4	C5	111.746	C3	C4	H12	109.243
C3	C4	H13	109.243	C4	C3	H10	109.602
C4	C3	H11	109.602	C4	C5	H14	111.036
C4	C5	H15	110.217	C4	C5	H16	110.217
C5	C4	H12	109.581	C5	C4	H13	109.581
O6	C1	H7	121.390	H8	C2	H9	106.782
H10	C3	H11	106.798	H12	C4	H13	107.344
H14	C5	H15	108.489	H14	C5	H16	108.489
H15	C5	H16	108.321

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)