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	hartrees
Energy at 0K	-49.730583
Energy at 298.15K	-49.741350
HF Energy	-48.947508
Nuclear repulsion energy	128.646805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3018	41.63
2	A'	3104	2947	28.77
3	A'	3084	2928	20.12
4	A'	3080	2924	47.06
5	A'	3070	2914	24.96
6	A'	2981	2830	145.89
7	A'	1755	1667	111.24
8	A'	1534	1456	8.98
9	A'	1520	1443	0.70
10	A'	1515	1438	1.64
11	A'	1488	1413	15.86
12	A'	1450	1377	4.25
13	A'	1444	1371	4.90
14	A'	1409	1337	5.36
15	A'	1392	1322	13.23
16	A'	1288	1222	2.88
17	A'	1159	1101	10.44
18	A'	1106	1050	0.39
19	A'	1068	1014	0.52
20	A'	936	889	0.47
21	A'	914	867	10.61
22	A'	685	651	11.44
23	A'	398	377	1.59
24	A'	290	276	4.16
25	A'	136	129	5.25
26	A"	3182	3021	89.63
27	A"	3170	3010	19.59
28	A"	3139	2980	4.47
29	A"	3125	2967	13.02
30	A"	1529	1452	8.58
31	A"	1359	1290	0.16
32	A"	1339	1271	0.02
33	A"	1258	1194	0.13
34	A"	1162	1104	1.07
35	A"	991	940	0.34
36	A"	864	821	0.47
37	A"	750	712	2.15
38	A"	671	637	6.30
39	A"	245	232	0.00
40	A"	168	160	2.02
41	A"	115	109	1.33
42	A"	82	78	2.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.818	-2.084	0.000
C2	-0.382	-1.139	0.000
C3	0.000	0.352	0.000
C4	-1.239	1.273	0.000
C5	-0.845	2.767	0.000
O6	2.000	-1.716	0.000
H7	0.575	-3.177	0.000
H8	-1.001	-1.393	0.884
H9	-1.001	-1.393	-0.884
H10	0.627	0.565	-0.886
H11	0.627	0.565	0.886
H12	-1.860	1.051	0.890
H13	-1.860	1.051	-0.890
H14	-1.738	3.418	0.000
H15	-0.241	3.011	-0.893
H16	-0.241	3.011	0.893

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5274	2.5699	3.9370	5.1287	1.2387	1.1193	2.1369	2.1369	2.8000	2.8000	4.2181	4.2181	6.0667	5.2801	5.2801
C2	1.5274		1.5389	2.5594	3.9335	2.4510	2.2516	1.1091	1.1091	2.1692	2.1692	2.7879	2.7879	4.7541	4.2470	4.2470
C3	2.5699	1.5389		1.5437	2.5589	2.8769	3.5755	2.1978	2.1978	1.1058	1.1058	2.1771	2.1771	3.5242	2.8152	2.8152
C4	3.9370	2.5594	1.5437		1.5456	4.4073	4.8054	2.8193	2.8193	2.1834	2.1834	1.1073	1.1073	2.2022	2.1939	2.1939
C5	5.1287	3.9335	2.5589	1.5456		5.3098	6.1116	4.2567	4.2567	2.7931	2.7931	2.1833	2.1833	1.1049	1.1052	1.1052
O6	1.2387	2.4510	2.8769	4.4073	5.3098		2.0412	3.1452	3.1452	2.8058	2.8058	4.8321	4.8321	6.3505	5.3069	5.3069
H7	1.1193	2.2516	3.5755	4.8054	6.1116	2.0412		2.5389	2.5389	3.8458	3.8458	4.9596	4.9596	6.9886	6.3050	6.3050
H8	2.1369	1.1091	2.1978	2.8193	4.2567	3.1452	2.5389		1.7690	3.1014	2.5467	2.5913	3.1404	4.9471	4.8098	4.4693
H9	2.1369	1.1091	2.1978	2.8193	4.2567	3.1452	2.5389	1.7690		2.5467	3.1014	3.1404	2.5913	4.9471	4.4693	4.8098
H10	2.8000	2.1692	1.1058	2.1834	2.7931	2.8058	3.8458	3.1014	2.5467		1.7711	3.0940	2.5341	3.8100	2.5953	3.1464
H11	2.8000	2.1692	1.1058	2.1834	2.7931	2.8058	3.8458	2.5467	3.1014	1.7711		2.5341	3.0940	3.8100	3.1464	2.5953
H12	4.2181	2.7879	2.1771	1.1073	2.1833	4.8321	4.9596	2.5913	3.1404	3.0940	2.5341		1.7791	2.5311	3.1045	2.5416
H13	4.2181	2.7879	2.1771	1.1073	2.1833	4.8321	4.9596	3.1404	2.5913	2.5341	3.0940	1.7791		2.5311	2.5416	3.1045
H14	6.0667	4.7541	3.5242	2.2022	1.1049	6.3505	6.9886	4.9471	4.9471	3.8100	3.8100	2.5311	2.5311		1.7899	1.7899
H15	5.2801	4.2470	2.8152	2.1939	1.1052	5.3069	6.3050	4.8098	4.4693	2.5953	3.1464	3.1045	2.5416	1.7899		1.7864
H16	5.2801	4.2470	2.8152	2.1939	1.1052	5.3069	6.3050	4.4693	4.8098	3.1464	2.5953	2.5416	3.1045	1.7899	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.881	C1	C2	H8	107.222
C1	C2	H9	107.222	C2	C1	O6	124.446
C2	C1	H7	115.724	C2	C3	C4	112.257
C2	C3	H10	109.110	C2	C3	H11	109.110
C3	C2	H8	111.154	C3	C2	H9	111.154
C3	C4	C5	111.855	C3	C4	H12	109.313
C3	C4	H13	109.313	C4	C3	H10	109.887
C4	C3	H11	109.887	C4	C5	H14	111.293
C4	C5	H15	110.622	C4	C5	H16	110.622
C5	C4	H12	109.664	C5	C4	H13	109.664
O6	C1	H7	119.830	H8	C2	H9	105.774
H10	C3	H11	106.414	H12	C4	H13	106.903
H14	C5	H15	108.172	H14	C5	H16	108.172
H15	C5	H16	107.840

All results from a given calculation for C₅H₁₀O (Pentanal)

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

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)