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	hartrees
Energy at 0K	-270.925865
Energy at 298.15K	-270.936760
HF Energy	-270.034862
Nuclear repulsion energy	231.312492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3018	29.78
2	A'	3134	2935	28.27
3	A'	3125	2927	19.60
4	A'	3113	2915	20.62
5	A'	3100	2903	15.53
6	A'	3000	2809	145.59
7	A'	1788	1674	83.98
8	A'	1568	1468	4.17
9	A'	1552	1454	0.76
10	A'	1541	1443	1.41
11	A'	1509	1413	11.68
12	A'	1467	1374	2.77
13	A'	1460	1368	2.80
14	A'	1449	1357	6.90
15	A'	1407	1318	14.70
16	A'	1310	1227	2.82
17	A'	1172	1098	9.52
18	A'	1117	1046	0.71
19	A'	1079	1011	1.48
20	A'	951	891	1.41
21	A'	926	867	11.09
22	A'	702	657	12.34
23	A'	406	380	1.75
24	A'	301	282	4.41
25	A'	143	134	4.69
26	A"	3220	3016	41.42
27	A"	3192	2989	28.70
28	A"	3160	2959	6.29
29	A"	3145	2945	7.71
30	A"	1560	1461	5.62
31	A"	1366	1280	0.24
32	A"	1349	1263	0.10
33	A"	1277	1196	0.04
34	A"	1190	1114	0.08
35	A"	1001	937	0.76
36	A"	879	823	0.04
37	A"	765	716	1.33
38	A"	692	648	2.46
39	A"	261	244	0.00
40	A"	173	162	1.01
41	A"	114	107	0.91
42	A"	75	71	2.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.793	-2.065	0.000
C2	-0.387	-1.130	0.000
C3	0.000	0.341	0.000
C4	-1.209	1.270	0.000
C5	-0.814	2.742	0.000
O6	1.962	-1.701	0.000
H7	0.543	-3.143	0.000
H8	-1.004	-1.378	0.871
H9	-1.004	-1.378	-0.871
H10	0.625	0.545	-0.872
H11	0.625	0.545	0.872
H12	-1.829	1.056	0.875
H13	-1.829	1.056	-0.875
H14	-1.690	3.389	0.000
H15	-0.218	2.982	-0.881
H16	-0.218	2.982	0.881

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5060	2.5335	3.8901	5.0686	1.2238	1.1063	2.1117	2.1117	2.7575	2.7575	4.1699	4.1699	5.9931	5.2224	5.2224
C2	1.5060		1.5205	2.5366	3.8951	2.4168	2.2174	1.0958	1.0958	2.1423	2.1423	2.7614	2.7614	4.7030	4.2085	4.2085
C3	2.5335	1.5205		1.5248	2.5352	2.8312	3.5257	2.1729	2.1729	1.0920	1.0920	2.1502	2.1502	3.4854	2.7928	2.7928
C4	3.8901	2.5366	1.5248		1.5243	4.3449	4.7478	2.7954	2.7954	2.1561	2.1561	1.0934	1.0934	2.1732	2.1656	2.1656
C5	5.0686	3.8951	2.5352	1.5243		5.2382	6.0391	4.2157	4.2157	2.7667	2.7667	2.1535	2.1535	1.0893	1.0900	1.0900
O6	1.2238	2.4168	2.8312	4.3449	5.2382		2.0230	3.1073	3.1073	2.7552	2.7552	4.7684	4.7684	6.2642	5.2397	5.2397
H7	1.1063	2.2174	3.5257	4.7478	6.0391	2.0230		2.5027	2.5027	3.7907	3.7907	4.9016	4.9016	6.9031	6.2345	6.2345
H8	2.1117	1.0958	2.1729	2.7954	4.2157	3.1073	2.5027		1.7416	3.0644	2.5207	2.5710	3.1077	4.8949	4.7644	4.4309
H9	2.1117	1.0958	2.1729	2.7954	4.2157	3.1073	2.5027	1.7416		2.5207	3.0644	3.1077	2.5710	4.8949	4.4309	4.7644
H10	2.7575	2.1423	1.0920	2.1561	2.7667	2.7552	3.7907	3.0644	2.5207		1.7435	3.0553	2.5068	3.7690	2.5784	3.1175
H11	2.7575	2.1423	1.0920	2.1561	2.7667	2.7552	3.7907	2.5207	3.0644	1.7435		2.5068	3.0553	3.7690	3.1175	2.5784
H12	4.1699	2.7614	2.1502	1.0934	2.1535	4.7684	4.9016	2.5710	3.1077	3.0553	2.5068		1.7500	2.4954	3.0637	2.5109
H13	4.1699	2.7614	2.1502	1.0934	2.1535	4.7684	4.9016	3.1077	2.5710	2.5068	3.0553	1.7500		2.4954	2.5109	3.0637
H14	5.9931	4.7030	3.4854	2.1732	1.0893	6.2642	6.9031	4.8949	4.8949	3.7690	3.7690	2.4954	2.4954		1.7628	1.7628
H15	5.2224	4.2085	2.7928	2.1656	1.0900	5.2397	6.2345	4.7644	4.4309	2.5784	3.1175	3.0637	2.5109	1.7628		1.7611
H16	5.2224	4.2085	2.7928	2.1656	1.0900	5.2397	6.2345	4.4309	4.7644	3.1175	2.5784	2.5109	3.0637	1.7628	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.670	C1	C2	H8	107.467
C1	C2	H9	107.467	C2	C1	O6	124.264
C2	C1	H7	115.322	C2	C3	C4	112.804
C2	C3	H10	109.073	C2	C3	H11	109.073
C3	C2	H8	111.270	C3	C2	H9	111.270
C3	C4	C5	112.500	C3	C4	H12	109.311
C3	C4	H13	109.311	C4	C3	H10	109.859
C4	C3	H11	109.859	C4	C5	H14	111.424
C4	C5	H15	110.774	C4	C5	H16	110.774
C5	C4	H12	109.611	C5	C4	H13	109.611
O6	C1	H7	120.414	H8	C2	H9	105.246
H10	C3	H11	105.937	H12	C4	H13	106.307
H14	C5	H15	107.978	H14	C5	H16	107.978
H15	C5	H16	107.773

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)