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	hartrees
Energy at 0K	-270.929938
Energy at 298.15K	-270.940810
Nuclear repulsion energy	230.224212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3028	27.72
2	A'	3089	2942	26.52
3	A'	3079	2933	20.04
4	A'	3069	2923	28.88
5	A'	3060	2914	16.86
6	A'	2941	2801	163.71
7	A'	1787	1702	95.07
8	A'	1505	1434	5.41
9	A'	1490	1419	0.85
10	A'	1480	1409	1.24
11	A'	1451	1382	10.16
12	A'	1419	1351	8.82
13	A'	1415	1348	4.81
14	A'	1412	1345	5.23
15	A'	1366	1301	14.67
16	A'	1270	1210	1.77
17	A'	1151	1096	8.14
18	A'	1108	1055	0.59
19	A'	1067	1017	1.28
20	A'	938	894	3.29
21	A'	913	870	9.57
22	A'	695	662	12.96
23	A'	399	380	1.53
24	A'	296	282	4.18
25	A'	139	132	4.19
26	A"	3175	3025	38.87
27	A"	3147	2998	29.33
28	A"	3117	2969	4.52
29	A"	3106	2958	7.92
30	A"	1497	1426	6.70
31	A"	1328	1265	0.22
32	A"	1311	1249	0.06
33	A"	1237	1179	0.03
34	A"	1157	1102	0.21
35	A"	976	930	0.62
36	A"	858	817	0.08
37	A"	752	716	1.58
38	A"	678	646	2.40
39	A"	262	249	0.00
40	A"	189	180	0.93
41	A"	116	111	0.80
42	A"	77	73	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.796	-2.074	0.000
C2	-0.388	-1.133	0.000
C3	0.000	0.343	0.000
C4	-1.212	1.278	0.000
C5	-0.810	2.754	0.000
O6	1.961	-1.713	0.000
H7	0.533	-3.164	0.000
H8	-1.013	-1.387	0.880
H9	-1.013	-1.387	-0.880
H10	0.634	0.550	-0.881
H11	0.634	0.550	0.881
H12	-1.840	1.062	0.885
H13	-1.840	1.062	-0.885
H14	-1.693	3.414	0.000
H15	-0.206	2.996	-0.891
H16	-0.206	2.996	0.891

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5131	2.5450	3.9070	5.0884	1.2195	1.1214	2.1257	2.1257	2.7723	2.7723	4.1918	4.1918	6.0264	5.2444	5.2444
C2	1.5131		1.5259	2.5469	3.9095	2.4199	2.2308	1.1085	1.1085	2.1567	2.1567	2.7765	2.7765	4.7303	4.2276	4.2276
C3	2.5450	1.5259		1.5301	2.5435	2.8413	3.5476	2.1891	2.1891	1.1052	1.1052	2.1647	2.1647	3.5068	2.8061	2.8061
C4	3.9070	2.5469	1.5301		1.5302	4.3599	4.7721	2.8129	2.8129	2.1712	2.1712	1.1065	1.1065	2.1902	2.1816	2.1816
C5	5.0884	3.9095	2.5435	1.5302		5.2568	6.0689	4.2382	4.2382	2.7791	2.7791	2.1692	2.1692	1.1024	1.1035	1.1035
O6	1.2195	2.4199	2.8413	4.3599	5.2568		2.0360	3.1182	3.1182	2.7668	2.7668	4.7889	4.7889	6.2960	5.2594	5.2594
H7	1.1214	2.2308	3.5476	4.7721	6.0689	2.0360		2.5145	2.5145	3.8181	3.8181	4.9275	4.9275	6.9449	6.2680	6.2680
H8	2.1257	1.1085	2.1891	2.8129	4.2382	3.1182	2.5145		1.7598	3.0924	2.5419	2.5853	3.1303	4.9281	4.7955	4.4567
H9	2.1257	1.1085	2.1891	2.8129	4.2382	3.1182	2.5145	1.7598		2.5419	3.0924	3.1303	2.5853	4.9281	4.4567	4.7955
H10	2.7723	2.1567	1.1052	2.1712	2.7791	2.7668	3.8181	3.0924	2.5419		1.7624	3.0829	2.5268	3.7947	2.5868	3.1354
H11	2.7723	2.1567	1.1052	2.1712	2.7791	2.7668	3.8181	2.5419	3.0924	1.7624		2.5268	3.0829	3.7947	3.1354	2.5868
H12	4.1918	2.7765	2.1647	1.1065	2.1692	4.7889	4.9275	2.5853	3.1303	3.0829	2.5268		1.7702	2.5170	3.0926	2.5319
H13	4.1918	2.7765	2.1647	1.1065	2.1692	4.7889	4.9275	3.1303	2.5853	2.5268	3.0829	1.7702		2.5170	2.5319	3.0926
H14	6.0264	4.7303	3.5068	2.1902	1.1024	6.2960	6.9449	4.9281	4.9281	3.7947	3.7947	2.5170	2.5170		1.7837	1.7837
H15	5.2444	4.2276	2.8061	2.1816	1.1035	5.2594	6.2680	4.7955	4.4567	2.5868	3.1354	3.0926	2.5319	1.7837		1.7814
H16	5.2444	4.2276	2.8061	2.1816	1.1035	5.2594	6.2680	4.4567	4.7955	3.1354	2.5868	2.5319	3.0926	1.7837	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.738	C1	C2	H8	107.353
C1	C2	H9	107.353	C2	C1	O6	124.294
C2	C1	H7	114.907	C2	C3	C4	112.900
C2	C3	H10	109.062	C2	C3	H11	109.062
C3	C2	H8	111.416	C3	C2	H9	111.416
C3	C4	C5	112.431	C3	C4	H12	109.326
C3	C4	H13	109.326	C4	C3	H10	109.904
C4	C3	H11	109.904	C4	C5	H14	111.570
C4	C5	H15	110.819	C4	C5	H16	110.819
C5	C4	H12	109.662	C5	C4	H13	109.662
O6	C1	H7	120.799	H8	C2	H9	105.082
H10	C3	H11	105.753	H12	C4	H13	106.242
H14	C5	H15	107.919	H14	C5	H16	107.919
H15	C5	H16	107.639

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)