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	hartrees
Energy at 0K	-269.983152
Energy at 298.15K	-269.994029
HF Energy	-269.983152
Nuclear repulsion energy	230.937312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3027	28.23
2	A'	3083	2970	21.97
3	A'	3063	2950	18.52
4	A'	3055	2943	16.69
5	A'	3042	2931	14.64
6	A'	2931	2823	147.14
7	A'	1764	1699	79.31
8	A'	1567	1510	9.62
9	A'	1549	1493	5.61
10	A'	1538	1482	1.37
11	A'	1497	1442	22.40
12	A'	1461	1407	7.90
13	A'	1444	1391	6.46
14	A'	1406	1354	1.44
15	A'	1384	1333	10.66
16	A'	1311	1263	23.27
17	A'	1157	1115	19.54
18	A'	1088	1048	0.82
19	A'	1049	1010	0.90
20	A'	943	909	0.16
21	A'	908	875	15.53
22	A'	705	680	10.51
23	A'	407	392	2.18
24	A'	302	291	5.23
25	A'	143	138	5.45
26	A"	3142	3027	56.31
27	A"	3127	3012	2.07
28	A"	3088	2975	3.06
29	A"	3073	2961	3.71
30	A"	1563	1505	10.81
31	A"	1368	1318	0.17
32	A"	1352	1302	0.00
33	A"	1273	1226	0.00
34	A"	1186	1143	0.48
35	A"	1018	980	1.09
36	A"	887	854	0.98
37	A"	766	738	2.67
38	A"	694	669	9.14
39	A"	246	237	0.00
40	A"	200	193	0.75
41	A"	111	107	1.40
42	A"	52	51	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.797	-2.056	0.000
C2	-0.404	-1.143	0.000
C3	0.000	0.328	0.000
C4	-1.213	1.265	0.000
C5	-0.793	2.740	0.000
O6	1.958	-1.676	0.000
H7	0.520	-3.132	0.000
H8	-1.022	-1.387	0.880
H9	-1.022	-1.387	-0.880
H10	0.626	0.529	-0.880
H11	0.626	0.529	0.880
H12	-1.833	1.057	0.883
H13	-1.833	1.057	-0.883
H14	-1.668	3.399	0.000
H15	-0.191	2.971	-0.887
H16	-0.191	2.971	0.887

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5088	2.5137	3.8817	5.0530	1.2223	1.1107	2.1281	2.1281	2.7358	2.7358	4.1704	4.1704	5.9868	5.1993	5.1993
C2	1.5088		1.5251	2.5398	3.9023	2.4218	2.1936	1.1023	1.1023	2.1511	2.1511	2.7683	2.7683	4.7149	4.2134	4.2134
C3	2.5137	1.5251		1.5325	2.5393	2.8018	3.4988	2.1813	2.1813	1.0979	1.0979	2.1619	2.1619	3.4955	2.7943	2.7943
C4	3.8817	2.5398	1.5325		1.5338	4.3248	4.7261	2.8004	2.8004	2.1668	2.1668	1.0994	1.0994	2.1827	2.1773	2.1773
C5	5.0530	3.9023	2.5393	1.5338		5.2030	6.0172	4.2260	4.2260	2.7707	2.7707	2.1667	2.1667	1.0960	1.0968	1.0968
O6	1.2223	2.4218	2.8018	4.3248	5.2030		2.0464	3.1206	3.1206	2.7221	2.7221	4.7570	4.7570	6.2381	5.1959	5.1959
H7	1.1107	2.1936	3.4988	4.7261	6.0172	2.0464		2.4894	2.4894	3.7663	3.7663	4.8858	4.8858	6.8885	6.2077	6.2077
H8	2.1281	1.1023	2.1813	2.8004	4.2260	3.1206	2.4894		1.7593	3.0786	2.5265	2.5755	3.1210	4.9093	4.7750	4.4361
H9	2.1281	1.1023	2.1813	2.8004	4.2260	3.1206	2.4894	1.7593		2.5265	3.0786	3.1210	2.5755	4.9093	4.4361	4.7750
H10	2.7358	2.1511	1.0979	2.1668	2.7707	2.7221	3.7663	3.0786	2.5265		1.7591	3.0715	2.5153	3.7787	2.5749	3.1228
H11	2.7358	2.1511	1.0979	2.1668	2.7707	2.7221	3.7663	2.5265	3.0786	1.7591		2.5153	3.0715	3.7787	3.1228	2.5749
H12	4.1704	2.7683	2.1619	1.0994	2.1667	4.7570	4.8858	2.5755	3.1210	3.0715	2.5153		1.7664	2.5085	3.0812	2.5217
H13	4.1704	2.7683	2.1619	1.0994	2.1667	4.7570	4.8858	3.1210	2.5755	2.5153	3.0715	1.7664		2.5085	2.5217	3.0812
H14	5.9868	4.7149	3.4955	2.1827	1.0960	6.2381	6.8885	4.9093	4.9093	3.7787	3.7787	2.5085	2.5085		1.7761	1.7761
H15	5.1993	4.2134	2.7943	2.1773	1.0968	5.1959	6.2077	4.7750	4.4361	2.5749	3.1228	3.0812	2.5217	1.7761		1.7746
H16	5.1993	4.2134	2.7943	2.1773	1.0968	5.1959	6.2077	4.4361	4.7750	3.1228	2.5749	2.5217	3.0812	1.7761	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.903	C1	C2	H8	108.172
C1	C2	H9	108.172	C2	C1	O6	124.607
C2	C1	H7	112.857	C2	C3	C4	112.332
C2	C3	H10	109.106	C2	C3	H11	109.106
C3	C2	H8	111.228	C3	C2	H9	111.228
C3	C4	C5	111.814	C3	C4	H12	109.354
C3	C4	H13	109.354	C4	C3	H10	109.822
C4	C3	H11	109.822	C4	C5	H14	111.098
C4	C5	H15	110.630	C4	C5	H16	110.630
C5	C4	H12	109.641	C5	C4	H13	109.641
O6	C1	H7	122.537	H8	C2	H9	105.885
H10	C3	H11	106.476	H12	C4	H13	106.910
H14	C5	H15	108.187	H14	C5	H16	108.187
H15	C5	H16	108.000

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: HSEh1PBE/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: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)