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	hartrees
Energy at 0K	-271.214570
Energy at 298.15K	-271.225362
HF Energy	-270.127443
Nuclear repulsion energy	231.778430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3011	26.16
2	A'	3086	2936	26.71
3	A'	3074	2925	21.95
4	A'	3065	2916	16.23
5	A'	3053	2905	17.85
6	A'	2950	2807	130.99
7	A'	1766	1681	108.87
8	A'	1521	1447	7.16
9	A'	1505	1432	2.03
10	A'	1493	1420	1.07
11	A'	1457	1386	14.67
12	A'	1426	1357	8.59
13	A'	1418	1349	3.24
14	A'	1405	1337	5.95
15	A'	1366	1300	12.34
16	A'	1276	1215	3.78
17	A'	1150	1094	8.97
18	A'	1098	1045	0.31
19	A'	1061	1009	1.44
20	A'	934	888	2.00
21	A'	909	864	11.58
22	A'	694	660	12.38
23	A'	397	378	1.70
24	A'	292	278	3.95
25	A'	136	130	4.78
26	A"	3160	3007	39.00
27	A"	3139	2986	19.97
28	A"	3107	2956	3.27
29	A"	3093	2943	5.59
30	A"	1514	1441	7.58
31	A"	1336	1272	0.20
32	A"	1318	1254	0.09
33	A"	1244	1183	0.08
34	A"	1162	1105	0.47
35	A"	977	930	0.29
36	A"	858	816	0.16
37	A"	749	713	1.50
38	A"	672	639	2.79
39	A"	249	237	0.00
40	A"	176	168	1.49
41	A"	111	106	0.91
42	A"	71	68	2.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.826	-2.048	0.000
C2	-0.360	-1.126	0.000
C3	0.000	0.349	0.000
C4	-1.229	1.246	0.000
C5	-0.863	2.724	0.000
O6	1.982	-1.680	0.000
H7	0.586	-3.128	0.000
H8	-0.971	-1.387	0.870
H9	-0.971	-1.387	-0.870
H10	0.619	0.567	-0.872
H11	0.619	0.567	0.872
H12	-1.843	1.019	0.875
H13	-1.843	1.019	-0.875
H14	-1.750	3.355	0.000
H15	-0.272	2.975	-0.880
H16	-0.272	2.975	0.880

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5027	2.5354	3.8827	5.0620	1.2131	1.1058	2.1031	2.1031	2.7648	2.7648	4.1592	4.1592	5.9856	5.2161	5.2161
C2	1.5027		1.5179	2.5259	3.8821	2.4067	2.2141	1.0946	1.0946	2.1411	2.1411	2.7506	2.7506	4.6911	4.1946	4.1946
C3	2.5354	1.5179		1.5218	2.5267	2.8362	3.5255	2.1707	2.1707	1.0910	1.0910	2.1473	2.1473	3.4782	2.7825	2.7825
C4	3.8827	2.5259	1.5218		1.5225	4.3442	4.7352	2.7848	2.7848	2.1529	2.1529	1.0924	1.0924	2.1722	2.1632	2.1632
C5	5.0620	3.8821	2.5267	1.5225		5.2426	6.0279	4.2029	4.2029	2.7576	2.7576	2.1516	2.1516	1.0886	1.0894	1.0894
O6	1.2131	2.4067	2.8362	4.3442	5.2426		2.0112	3.0921	3.0921	2.7693	2.7693	4.7623	4.7623	6.2669	5.2457	5.2457
H7	1.1058	2.2141	3.5255	4.7352	6.0279	2.0112		2.4920	2.4920	3.7965	3.7965	4.8848	4.8848	6.8903	6.2246	6.2246
H8	2.1031	1.0946	2.1707	2.7848	4.2029	3.0921	2.4920		1.7404	3.0625	2.5188	2.5594	3.0979	4.8833	4.7511	4.4170
H9	2.1031	1.0946	2.1707	2.7848	4.2029	3.0921	2.4920	1.7404		2.5188	3.0625	3.0979	2.5594	4.8833	4.4170	4.7511
H10	2.7648	2.1411	1.0910	2.1529	2.7576	2.7693	3.7965	3.0625	2.5188		1.7435	3.0518	2.5024	3.7602	2.5666	3.1073
H11	2.7648	2.1411	1.0910	2.1529	2.7576	2.7693	3.7965	2.5188	3.0625	1.7435		2.5024	3.0518	3.7602	3.1073	2.5666
H12	4.1592	2.7506	2.1473	1.0924	2.1516	4.7623	4.8848	2.5594	3.0979	3.0518	2.5024		1.7502	2.4955	3.0611	2.5080
H13	4.1592	2.7506	2.1473	1.0924	2.1516	4.7623	4.8848	3.0979	2.5594	2.5024	3.0518	1.7502		2.4955	2.5080	3.0611
H14	5.9856	4.6911	3.4782	2.1722	1.0886	6.2669	6.8903	4.8833	4.8833	3.7602	3.7602	2.4955	2.4955		1.7618	1.7618
H15	5.2161	4.1946	2.7825	2.1632	1.0894	5.2457	6.2246	4.7511	4.4170	2.5666	3.1073	3.0611	2.5080	1.7618		1.7597
H16	5.2161	4.1946	2.7825	2.1632	1.0894	5.2457	6.2246	4.4170	4.7511	3.1073	2.5666	2.5080	3.0611	1.7618	1.7597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.150	C1	C2	H8	107.091
C1	C2	H9	107.091	C2	C1	O6	124.452
C2	C1	H7	115.324	C2	C3	C4	112.394
C2	C3	H10	109.212	C2	C3	H11	109.212
C3	C2	H8	111.348	C3	C2	H9	111.348
C3	C4	C5	112.196	C3	C4	H12	109.355
C3	C4	H13	109.355	C4	C3	H10	109.874
C4	C3	H11	109.874	C4	C5	H14	111.513
C4	C5	H15	110.744	C4	C5	H16	110.744
C5	C4	H12	109.647	C5	C4	H13	109.647
O6	C1	H7	120.224	H8	C2	H9	105.304
H10	C3	H11	106.073	H12	C4	H13	106.474
H14	C5	H15	107.980	H14	C5	H16	107.980
H15	C5	H16	107.736

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)