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	hartrees
Energy at 0K	-271.074848
Energy at 298.15K	-271.085701
Nuclear repulsion energy	231.551157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3021	20.78
2	A'	3113	2941	22.37
3	A'	3103	2931	16.86
4	A'	3093	2922	12.67
5	A'	3079	2909	11.98
6	A'	2960	2796	129.19
7	A'	1790	1691	90.82
8	A'	1539	1453	5.29
9	A'	1523	1438	1.09
10	A'	1510	1426	1.59
11	A'	1476	1394	13.19
12	A'	1437	1357	8.95
13	A'	1433	1354	1.89
14	A'	1417	1338	4.56
15	A'	1377	1301	14.02
16	A'	1285	1214	3.03
17	A'	1155	1091	10.24
18	A'	1105	1043	0.52
19	A'	1066	1007	0.98
20	A'	940	888	1.30
21	A'	913	862	11.63
22	A'	695	657	11.97
23	A'	398	376	1.60
24	A'	294	278	4.16
25	A'	138	130	4.47
26	A"	3197	3019	28.72
27	A"	3170	2994	18.63
28	A"	3140	2966	3.58
29	A"	3124	2950	4.31
30	A"	1531	1446	6.39
31	A"	1343	1269	0.17
32	A"	1326	1252	0.06
33	A"	1251	1182	0.00
34	A"	1170	1105	0.11
35	A"	985	930	0.78
36	A"	864	816	0.12
37	A"	753	712	2.19
38	A"	678	641	3.02
39	A"	258	243	0.00
40	A"	185	174	1.18
41	A"	116	109	0.96
42	A"	75	71	1.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.807	-2.057	0.000
C2	-0.380	-1.131	0.000
C3	0.000	0.342	0.000
C4	-1.218	1.260	0.000
C5	-0.825	2.735	0.000
O6	1.963	-1.688	0.000
H7	0.560	-3.139	0.000
H8	-0.996	-1.387	0.871
H9	-0.996	-1.387	-0.871
H10	0.626	0.550	-0.873
H11	0.626	0.550	0.873
H12	-1.837	1.043	0.876
H13	-1.837	1.043	-0.876
H14	-1.702	3.384	0.000
H15	-0.228	2.977	-0.881
H16	-0.228	2.977	0.881

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5058	2.5312	3.8867	5.0620	1.2132	1.1095	2.1117	2.1117	2.7553	2.7553	4.1683	4.1683	5.9914	5.2146	5.2146
C2	1.5058		1.5211	2.5338	3.8911	2.4084	2.2171	1.0974	1.0974	2.1444	2.1444	2.7603	2.7603	4.7041	4.2044	4.2044
C3	2.5312	1.5211		1.5254	2.5309	2.8238	3.5254	2.1776	2.1776	1.0936	1.0936	2.1531	2.1531	3.4854	2.7881	2.7881
C4	3.8867	2.5338	1.5254		1.5259	4.3371	4.7448	2.7962	2.7962	2.1596	2.1596	1.0947	1.0947	2.1778	2.1692	2.1692
C5	5.0620	3.8911	2.5309	1.5259		5.2279	6.0344	4.2167	4.2167	2.7634	2.7634	2.1572	2.1572	1.0910	1.0918	1.0918
O6	1.2132	2.4084	2.8238	4.3371	5.2279		2.0179	3.0992	3.0992	2.7494	2.7494	4.7614	4.7614	6.2571	5.2287	5.2287
H7	1.1095	2.2171	3.5254	4.7448	6.0344	2.0179		2.4996	2.4996	3.7912	3.7912	4.8996	4.8996	6.9035	6.2291	6.2291
H8	2.1117	1.0974	2.1776	2.7962	4.2167	3.0992	2.4996		1.7424	3.0699	2.5266	2.5724	3.1097	4.9011	4.7657	4.4318
H9	2.1117	1.0974	2.1776	2.7962	4.2167	3.0992	2.4996	1.7424		2.5266	3.0699	3.1097	2.5724	4.9011	4.4318	4.7657
H10	2.7553	2.1444	1.0936	2.1596	2.7634	2.7494	3.7912	3.0699	2.5266		1.7451	3.0606	2.5118	3.7691	2.5727	3.1136
H11	2.7553	2.1444	1.0936	2.1596	2.7634	2.7494	3.7912	2.5266	3.0699	1.7451		2.5118	3.0606	3.7691	3.1136	2.5727
H12	4.1683	2.7603	2.1531	1.0947	2.1572	4.7614	4.8996	2.5724	3.1097	3.0606	2.5118		1.7524	2.5026	3.0692	2.5162
H13	4.1683	2.7603	2.1531	1.0947	2.1572	4.7614	4.8996	3.1097	2.5724	2.5118	3.0606	1.7524		2.5026	2.5162	3.0692
H14	5.9914	4.7041	3.4854	2.1778	1.0910	6.2571	6.9035	4.9011	4.9011	3.7691	3.7691	2.5026	2.5026		1.7648	1.7648
H15	5.2146	4.2044	2.7881	2.1692	1.0918	5.2287	6.2291	4.7657	4.4318	2.5727	3.1136	3.0692	2.5162	1.7648		1.7626
H16	5.2146	4.2044	2.7881	2.1692	1.0918	5.2287	6.2291	4.4318	4.7657	3.1136	2.5727	2.5162	3.0692	1.7648	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.487	C1	C2	H8	107.384
C1	C2	H9	107.384	C2	C1	O6	124.334
C2	C1	H7	115.092	C2	C3	C4	112.548
C2	C3	H10	109.103	C2	C3	H11	109.103
C3	C2	H8	111.507	C3	C2	H9	111.507
C3	C4	C5	112.081	C3	C4	H12	109.421
C3	C4	H13	109.421	C4	C3	H10	110.003
C4	C3	H11	110.003	C4	C5	H14	111.571
C4	C5	H15	110.832	C4	C5	H16	110.832
C5	C4	H12	109.710	C5	C4	H13	109.710
O6	C1	H7	120.573	H8	C2	H9	105.106
H10	C3	H11	105.853	H12	C4	H13	106.332
H14	C5	H15	107.902	H14	C5	H16	107.902
H15	C5	H16	107.646

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: MP2/6-31G(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)