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	hartrees
Energy at 0K	-270.989961
Energy at 298.15K	-271.000839
Nuclear repulsion energy	229.948788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3014	33.50
2	A'	3075	2942	26.63
3	A'	3062	2930	16.85
4	A'	3053	2921	50.00
5	A'	3049	2917	6.83
6	A'	2949	2821	141.12
7	A'	1869	1788	114.14
8	A'	1511	1445	5.16
9	A'	1497	1432	0.39
10	A'	1489	1424	1.08
11	A'	1466	1403	8.20
12	A'	1438	1376	6.05
13	A'	1432	1370	13.20
14	A'	1426	1364	2.04
15	A'	1383	1323	12.06
16	A'	1284	1228	1.04
17	A'	1153	1103	7.55
18	A'	1105	1057	0.79
19	A'	1066	1020	1.98
20	A'	938	898	3.70
21	A'	917	877	6.56
22	A'	698	668	16.13
23	A'	400	383	1.50
24	A'	298	285	4.39
25	A'	140	134	4.25
26	A"	3146	3010	52.57
27	A"	3125	2990	29.20
28	A"	3092	2958	3.39
29	A"	3087	2953	11.98
30	A"	1499	1435	5.76
31	A"	1333	1275	0.18
32	A"	1317	1260	0.07
33	A"	1245	1191	0.06
34	A"	1168	1117	0.19
35	A"	982	940	0.52
36	A"	863	825	0.06
37	A"	752	720	1.04
38	A"	685	655	1.86
39	A"	256	245	0.00
40	A"	185	177	1.36
41	A"	115	110	0.83
42	A"	77	74	1.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.822	-2.072	0.000
C2	-0.375	-1.138	0.000
C3	0.000	0.345	0.000
C4	-1.225	1.270	0.000
C5	-0.841	2.755	0.000
O6	1.974	-1.704	0.000
H7	0.570	-3.164	0.000
H8	-0.997	-1.397	0.882
H9	-0.997	-1.397	-0.882
H10	0.632	0.559	-0.883
H11	0.632	0.559	0.883
H12	-1.852	1.048	0.886
H13	-1.852	1.048	-0.886
H14	-1.736	3.403	0.000
H15	-0.240	3.007	-0.892
H16	-0.240	3.007	0.892

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5176	2.5530	3.9182	5.1054	1.2097	1.1213	2.1309	2.1309	2.7813	2.7813	4.2032	4.2032	6.0423	5.2647	5.2647
C2	1.5176		1.5303	2.5535	3.9213	2.4164	2.2354	1.1095	1.1095	2.1620	2.1620	2.7834	2.7834	4.7405	4.2425	4.2425
C3	2.5530	1.5303		1.5342	2.5524	2.8459	3.5556	2.1923	2.1923	1.1065	1.1065	2.1699	2.1699	3.5157	2.8175	2.8175
C4	3.9182	2.5535	1.5342		1.5340	4.3678	4.7833	2.8176	2.8176	2.1752	2.1752	1.1082	1.1082	2.1933	2.1875	2.1875
C5	5.1054	3.9213	2.5524	1.5340		5.2741	6.0853	4.2473	4.2473	2.7881	2.7881	2.1725	2.1725	1.1043	1.1056	1.1056
O6	1.2097	2.4164	2.8459	4.3678	5.2741		2.0259	3.1146	3.1146	2.7755	2.7755	4.7959	4.7959	6.3125	5.2816	5.2816
H7	1.1213	2.2354	3.5556	4.7833	6.0853	2.0259		2.5211	2.5211	3.8270	3.8270	4.9390	4.9390	6.9599	6.2878	6.2878
H8	2.1309	1.1095	2.1923	2.8176	4.2473	3.1146	2.5211		1.7632	3.0971	2.5455	2.5900	3.1359	4.9352	4.8077	4.4684
H9	2.1309	1.1095	2.1923	2.8176	4.2473	3.1146	2.5211	1.7632		2.5455	3.0971	3.1359	2.5900	4.9352	4.4684	4.8077
H10	2.7813	2.1620	1.1065	2.1752	2.7881	2.7755	3.8270	3.0971	2.5455		1.7653	3.0885	2.5317	3.8044	2.5986	3.1470
H11	2.7813	2.1620	1.1065	2.1752	2.7881	2.7755	3.8270	2.5455	3.0971	1.7653		2.5317	3.0885	3.8044	3.1470	2.5986
H12	4.2032	2.7834	2.1699	1.1082	2.1725	4.7959	4.9390	2.5900	3.1359	3.0885	2.5317		1.7726	2.5183	3.0985	2.5371
H13	4.2032	2.7834	2.1699	1.1082	2.1725	4.7959	4.9390	3.1359	2.5900	2.5317	3.0885	1.7726		2.5183	2.5371	3.0985
H14	6.0423	4.7405	3.5157	2.1933	1.1043	6.3125	6.9599	4.9352	4.9352	3.8044	3.8044	2.5183	2.5183		1.7868	1.7868
H15	5.2647	4.2425	2.8175	2.1875	1.1056	5.2816	6.2878	4.8077	4.4684	2.5986	3.1470	3.0985	2.5371	1.7868		1.7849
H16	5.2647	4.2425	2.8175	2.1875	1.1056	5.2816	6.2878	4.4684	4.8077	3.1470	2.5986	2.5371	3.0985	1.7868	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.775	C1	C2	H8	107.391
C1	C2	H9	107.391	C2	C1	O6	124.366
C2	C1	H7	114.965	C2	C3	C4	112.866
C2	C3	H10	109.097	C2	C3	H11	109.097
C3	C2	H8	111.293	C3	C2	H9	111.293
C3	C4	C5	112.587	C3	C4	H12	109.350
C3	C4	H13	109.350	C4	C3	H10	109.859
C4	C3	H11	109.859	C4	C5	H14	111.428
C4	C5	H15	110.892	C4	C5	H16	110.892
C5	C4	H12	109.568	C5	C4	H13	109.568
O6	C1	H7	120.669	H8	C2	H9	105.232
H10	C3	H11	105.816	H12	C4	H13	106.216
H14	C5	H15	107.912	H14	C5	H16	107.912
H15	C5	H16	107.652

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: CCD/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: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)