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	hartrees
Energy at 0K	-269.040788
Energy at 298.15K	-269.051816
Nuclear repulsion energy	230.307779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	2972	33.18
2	A'	3150	2931	21.12
3	A'	3129	2911	7.68
4	A'	3124	2907	33.39
5	A'	3119	2902	10.07
6	A'	3047	2835	122.48
7	A'	1812	1686	68.20
8	A'	1629	1515	7.67
9	A'	1616	1504	2.69
10	A'	1607	1495	1.20
11	A'	1579	1469	14.82
12	A'	1525	1419	4.42
13	A'	1507	1402	6.67
14	A'	1474	1372	0.58
15	A'	1446	1346	10.24
16	A'	1369	1274	16.62
17	A'	1189	1106	16.03
18	A'	1094	1018	2.63
19	A'	1053	980	2.05
20	A'	953	887	0.41
21	A'	919	855	9.65
22	A'	718	668	13.71
23	A'	415	386	2.34
24	A'	312	290	5.39
25	A'	151	140	5.35
26	A"	3201	2978	70.20
27	A"	3188	2966	0.04
28	A"	3152	2933	1.96
29	A"	3147	2928	6.81
30	A"	1624	1512	7.48
31	A"	1421	1322	0.14
32	A"	1406	1308	0.03
33	A"	1330	1237	0.05
34	A"	1242	1156	0.27
35	A"	1058	984	0.86
36	A"	924	860	0.42
37	A"	795	740	1.04
38	A"	728	678	5.96
39	A"	255	237	0.01
40	A"	191	178	1.60
41	A"	116	108	1.47
42	A"	73	68	1.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.795	-2.076	0.000
C2	-0.409	-1.154	0.000
C3	0.000	0.329	0.000
C4	-1.217	1.277	0.000
C5	-0.787	2.761	0.000
O6	1.957	-1.686	0.000
H7	0.555	-3.148	0.000
H8	-1.020	-1.386	0.879
H9	-1.020	-1.386	-0.879
H10	0.620	0.528	-0.876
H11	0.620	0.528	0.876
H12	-1.833	1.075	0.880
H13	-1.833	1.075	-0.880
H14	-1.657	3.421	0.000
H15	-0.187	2.982	-0.884
H16	-0.187	2.982	0.884

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5164	2.5329	3.9105	5.0895	1.2259	1.0979	2.1315	2.1315	2.7529	2.7529	4.1964	4.1964	6.0188	5.2284	5.2284
C2	1.5164		1.5383	2.5619	3.9335	2.4251	2.2145	1.0953	1.0953	2.1577	2.1577	2.7876	2.7876	4.7419	4.2359	4.2359
C3	2.5329	1.5383		1.5429	2.5566	2.8087	3.5205	2.1806	2.1806	1.0918	1.0918	2.1662	2.1662	3.5078	2.8034	2.8034
C4	3.9105	2.5619	1.5429		1.5452	4.3421	4.7664	2.8113	2.8113	2.1691	2.1691	1.0935	1.0935	2.1884	2.1800	2.1800
C5	5.0895	3.9335	2.5566	1.5452		5.2257	6.0594	4.2458	4.2458	2.7815	2.7815	2.1710	2.1710	1.0912	1.0917	1.0917
O6	1.2259	2.4251	2.8087	4.3421	5.2257		2.0251	3.1188	3.1188	2.7304	2.7304	4.7710	4.7710	6.2559	5.2128	5.2128
H7	1.0979	2.2145	3.5205	4.7664	6.0594	2.0251		2.5214	2.5214	3.7789	3.7789	4.9303	4.9303	6.9308	6.2379	6.2379
H8	2.1315	1.0953	2.1806	2.8113	4.2458	3.1188	2.5214		1.7573	3.0716	2.5209	2.5917	3.1323	4.9279	4.7843	4.4475
H9	2.1315	1.0953	2.1806	2.8113	4.2458	3.1188	2.5214	1.7573		2.5209	3.0716	3.1323	2.5917	4.9279	4.4475	4.7843
H10	2.7529	2.1577	1.0918	2.1691	2.7815	2.7304	3.7789	3.0716	2.5209		1.7525	3.0667	2.5137	3.7844	2.5840	3.1269
H11	2.7529	2.1577	1.0918	2.1691	2.7815	2.7304	3.7789	2.5209	3.0716	1.7525		2.5137	3.0667	3.7844	3.1269	2.5840
H12	4.1964	2.7876	2.1662	1.0935	2.1710	4.7710	4.9303	2.5917	3.1323	3.0667	2.5137		1.7608	2.5121	3.0765	2.5200
H13	4.1964	2.7876	2.1662	1.0935	2.1710	4.7710	4.9303	3.1323	2.5917	2.5137	3.0667	1.7608		2.5121	2.5200	3.0765
H14	6.0188	4.7419	3.5078	2.1884	1.0912	6.2559	6.9308	4.9279	4.9279	3.7844	3.7844	2.5121	2.5121		1.7704	1.7704
H15	5.2284	4.2359	2.8034	2.1800	1.0917	5.2128	6.2379	4.7843	4.4475	2.5840	3.1269	3.0765	2.5200	1.7704		1.7690
H16	5.2284	4.2359	2.8034	2.1800	1.0917	5.2128	6.2379	4.4475	4.7843	3.1269	2.5840	2.5200	3.0765	1.7704	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.025	C1	C2	H8	108.317
C1	C2	H9	108.317	C2	C1	O6	123.992
C2	C1	H7	114.845	C2	C3	C4	112.494
C2	C3	H10	109.068	C2	C3	H11	109.068
C3	C2	H8	110.655	C3	C2	H9	110.655
C3	C4	C5	111.764	C3	C4	H12	109.318
C3	C4	H13	109.318	C4	C3	H10	109.642
C4	C3	H11	109.642	C4	C5	H14	111.038
C4	C5	H15	110.349	C4	C5	H16	110.349
C5	C4	H12	109.540	C5	C4	H13	109.540
O6	C1	H7	121.163	H8	C2	H9	106.680
H10	C3	H11	106.757	H12	C4	H13	107.253
H14	C5	H15	108.393	H14	C5	H16	108.393
H15	C5	H16	108.235

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: CID/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)