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	hartrees
Energy at 0K	-270.735798
Energy at 298.15K	-270.746822
Nuclear repulsion energy	231.987453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	2996	37.77
2	A'	3180	2938	26.38
3	A'	3165	2923	17.47
4	A'	3153	2912	41.41
5	A'	3145	2905	14.72
6	A'	3080	2845	122.86
7	A'	1948	1800	146.34
8	A'	1612	1489	6.76
9	A'	1597	1475	0.51
10	A'	1591	1470	1.50
11	A'	1563	1444	11.71
12	A'	1525	1408	4.20
13	A'	1520	1404	2.67
14	A'	1507	1392	12.82
15	A'	1466	1354	12.18
16	A'	1364	1259	3.53
17	A'	1207	1115	10.94
18	A'	1140	1053	1.04
19	A'	1107	1022	1.68
20	A'	977	902	1.40
21	A'	958	885	7.62
22	A'	727	671	17.74
23	A'	417	386	1.97
24	A'	312	288	5.23
25	A'	148	137	5.54
26	A"	3242	2994	65.66
27	A"	3226	2979	17.66
28	A"	3185	2942	9.13
29	A"	3177	2935	9.78
30	A"	1599	1477	6.73
31	A"	1409	1302	0.17
32	A"	1393	1287	0.14
33	A"	1320	1219	0.03
34	A"	1243	1148	0.01
35	A"	1040	960	1.17
36	A"	912	843	0.03
37	A"	788	728	1.41
38	A"	717	662	2.65
39	A"	261	241	0.00
40	A"	176	163	1.89
41	A"	118	109	1.18
42	A"	79	73	2.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.835	-2.047	0.000
C2	-0.357	-1.132	0.000
C3	0.000	0.345	0.000
C4	-1.229	1.246	0.000
C5	-0.869	2.726	0.000
O6	1.979	-1.676	0.000
H7	0.603	-3.124	0.000
H8	-0.969	-1.391	0.869
H9	-0.969	-1.391	-0.869
H10	0.619	0.563	-0.870
H11	0.619	0.563	0.870
H12	-1.845	1.021	0.873
H13	-1.845	1.021	-0.873
H14	-1.761	3.350	0.000
H15	-0.281	2.984	-0.879
H16	-0.281	2.984	0.879

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5030	2.5333	3.8860	5.0678	1.2021	1.1019	2.1070	2.1070	2.7591	2.7591	4.1656	4.1656	5.9887	5.2278	5.2278
C2	1.5030		1.5197	2.5326	3.8917	2.3989	2.2113	1.0937	1.0937	2.1409	2.1409	2.7583	2.7583	4.6968	4.2100	4.2100
C3	2.5333	1.5197		1.5237	2.5346	2.8288	3.5208	2.1701	2.1701	1.0897	1.0897	2.1497	2.1497	3.4831	2.7962	2.7962
C4	3.8860	2.5326	1.5237		1.5231	4.3394	4.7381	2.7889	2.7889	2.1538	2.1538	1.0917	1.0917	2.1705	2.1666	2.1666
C5	5.0678	3.8917	2.5346	1.5231		5.2434	6.0321	4.2093	4.2093	2.7660	2.7660	2.1496	2.1496	1.0885	1.0892	1.0892
O6	1.2021	2.3989	2.8288	4.3394	5.2434		1.9969	3.0865	3.0865	2.7604	2.7604	4.7598	4.7598	6.2653	5.2540	5.2540
H7	1.1019	2.2113	3.5208	4.7381	6.0321	1.9969		2.4954	2.4954	3.7880	3.7880	4.8918	4.8918	6.8920	6.2342	6.2342
H8	2.1070	1.0937	2.1701	2.7889	4.2093	3.0865	2.4954		1.7375	3.0603	2.5186	2.5662	3.1015	4.8852	4.7622	4.4297
H9	2.1070	1.0937	2.1701	2.7889	4.2093	3.0865	2.4954	1.7375		2.5186	3.0603	3.1015	2.5662	4.8852	4.4297	4.7622
H10	2.7591	2.1409	1.0897	2.1538	2.7660	2.7604	3.7880	3.0603	2.5186		1.7394	3.0525	2.5061	3.7671	2.5834	3.1198
H11	2.7591	2.1409	1.0897	2.1538	2.7660	2.7604	3.7880	2.5186	3.0603	1.7394		2.5061	3.0525	3.7671	3.1198	2.5834
H12	4.1656	2.7583	2.1497	1.0917	2.1496	4.7598	4.8918	2.5662	3.1015	3.0525	2.5061		1.7461	2.4890	3.0613	2.5102
H13	4.1656	2.7583	2.1497	1.0917	2.1496	4.7598	4.8918	3.1015	2.5662	2.5061	3.0525	1.7461		2.4890	2.5102	3.0613
H14	5.9887	4.6968	3.4831	2.1705	1.0885	6.2653	6.8920	4.8852	4.8852	3.7671	3.7671	2.4890	2.4890		1.7600	1.7600
H15	5.2278	4.2100	2.7962	2.1666	1.0892	5.2540	6.2342	4.7622	4.4297	2.5834	3.1198	3.0613	2.5102	1.7600		1.7587
H16	5.2278	4.2100	2.7962	2.1666	1.0892	5.2540	6.2342	4.4297	4.7622	3.1198	2.5834	2.5102	3.0613	1.7600	1.7587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.878	C1	C2	H8	107.423
C1	C2	H9	107.423	C2	C1	O6	124.584
C2	C1	H7	115.321	C2	C3	C4	112.640
C2	C3	H10	109.154	C2	C3	H11	109.154
C3	C2	H8	111.232	C3	C2	H9	111.232
C3	C4	C5	112.589	C3	C4	H12	109.443
C3	C4	H13	109.443	C4	C3	H10	109.885
C4	C3	H11	109.885	C4	C5	H14	111.337
C4	C5	H15	110.989	C4	C5	H16	110.989
C5	C4	H12	109.483	C5	C4	H13	109.483
O6	C1	H7	120.095	H8	C2	H9	105.180
H10	C3	H11	105.894	H12	C4	H13	106.197
H14	C5	H15	107.843	H14	C5	H16	107.843
H15	C5	H16	107.681

All results from a given calculation for C₅H₁₀O (Pentanal)

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

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)