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	hartrees
Energy at 0K	-270.954305
Energy at 298.15K	-270.965215
Nuclear repulsion energy	231.569828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3015	29.34
2	A'	3137	2931	27.95
3	A'	3128	2923	19.46
4	A'	3116	2911	20.57
5	A'	3102	2899	15.38
6	A'	3002	2805	145.19
7	A'	1792	1674	84.20
8	A'	1570	1467	4.30
9	A'	1554	1453	0.83
10	A'	1543	1442	1.42
11	A'	1511	1412	11.80
12	A'	1469	1373	2.90
13	A'	1463	1367	2.82
14	A'	1452	1356	6.87
15	A'	1409	1317	14.60
16	A'	1313	1226	3.02
17	A'	1174	1097	9.61
18	A'	1119	1045	0.70
19	A'	1081	1010	1.43
20	A'	953	891	1.34
21	A'	928	867	11.18
22	A'	703	657	12.33
23	A'	407	380	1.76
24	A'	302	282	4.41
25	A'	143	133	4.70
26	A"	3224	3013	40.60
27	A"	3196	2986	28.53
28	A"	3164	2956	6.30
29	A"	3149	2942	7.56
30	A"	1562	1460	5.75
31	A"	1369	1279	0.23
32	A"	1351	1262	0.10
33	A"	1279	1195	0.04
34	A"	1192	1114	0.08
35	A"	1003	938	0.78
36	A"	881	823	0.04
37	A"	766	716	1.37
38	A"	693	647	2.52
39	A"	262	245	0.00
40	A"	175	163	1.00
41	A"	115	108	0.91
42	A"	76	71	2.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	-2.063	0.000
C2	-0.387	-1.128	0.000
C3	0.000	0.340	0.000
C4	-1.207	1.269	0.000
C5	-0.811	2.739	0.000
O6	1.959	-1.699	0.000
H7	0.541	-3.140	0.000
H8	-1.003	-1.377	0.870
H9	-1.003	-1.377	-0.870
H10	0.625	0.544	-0.871
H11	0.625	0.544	0.871
H12	-1.827	1.056	0.874
H13	-1.827	1.056	-0.874
H14	-1.685	3.387	0.000
H15	-0.216	2.979	-0.880
H16	-0.216	2.979	0.880

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5041	2.5302	3.8854	5.0623	1.2228	1.1054	2.1093	2.1093	2.7540	2.7540	4.1650	4.1650	5.9861	5.2158	5.2158
C2	1.5041		1.5187	2.5336	3.8904	2.4143	2.2150	1.0947	1.0947	2.1399	2.1399	2.7583	2.7583	4.6979	4.2034	4.2034
C3	2.5302	1.5187		1.5231	2.5321	2.8279	3.5217	2.1705	2.1705	1.0909	1.0909	2.1479	2.1479	3.4816	2.7894	2.7894
C4	3.8854	2.5336	1.5231		1.5226	4.3399	4.7424	2.7922	2.7922	2.1538	2.1538	1.0923	1.0923	2.1711	2.1633	2.1633
C5	5.0623	3.8904	2.5321	1.5226		5.2318	6.0321	4.2109	4.2109	2.7633	2.7633	2.1513	2.1513	1.0881	1.0888	1.0888
O6	1.2228	2.4143	2.8279	4.3399	5.2318		2.0212	3.1041	3.1041	2.7519	2.7519	4.7631	4.7631	6.2569	5.2330	5.2330
H7	1.1054	2.2150	3.5217	4.7424	6.0321	2.0212		2.4999	2.4999	3.7865	3.7865	4.8962	4.8962	6.8956	6.2272	6.2272
H8	2.1093	1.0947	2.1705	2.7922	4.2109	3.1041	2.4999		1.7398	3.0611	2.5180	2.5682	3.1043	4.8898	4.7590	4.4258
H9	2.1093	1.0947	2.1705	2.7922	4.2109	3.1041	2.4999	1.7398		2.5180	3.0611	3.1043	2.5682	4.8898	4.4258	4.7590
H10	2.7540	2.1399	1.0909	2.1538	2.7633	2.7519	3.7865	3.0611	2.5180		1.7417	3.0521	2.5041	3.7647	2.5751	3.1137
H11	2.7540	2.1399	1.0909	2.1538	2.7633	2.7519	3.7865	2.5180	3.0611	1.7417		2.5041	3.0521	3.7647	3.1137	2.5751
H12	4.1650	2.7583	2.1479	1.0923	2.1513	4.7631	4.8962	2.5682	3.1043	3.0521	2.5041		1.7482	2.4932	3.0606	2.5084
H13	4.1650	2.7583	2.1479	1.0923	2.1513	4.7631	4.8962	3.1043	2.5682	2.5041	3.0521	1.7482		2.4932	2.5084	3.0606
H14	5.9861	4.6979	3.4816	2.1711	1.0881	6.2569	6.8956	4.8898	4.8898	3.7647	3.7647	2.4932	2.4932		1.7609	1.7609
H15	5.2158	4.2034	2.7894	2.1633	1.0888	5.2330	6.2272	4.7590	4.4258	2.5751	3.1137	3.0606	2.5084	1.7609		1.7591
H16	5.2158	4.2034	2.7894	2.1633	1.0888	5.2330	6.2272	4.4258	4.7590	3.1137	2.5751	2.5084	3.0606	1.7609	1.7591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.662	C1	C2	H8	107.467
C1	C2	H9	107.467	C2	C1	O6	124.273
C2	C1	H7	115.324	C2	C3	C4	112.805
C2	C3	H10	109.075	C2	C3	H11	109.075
C3	C2	H8	111.273	C3	C2	H9	111.273
C3	C4	C5	112.486	C3	C4	H12	109.314
C3	C4	H13	109.314	C4	C3	H10	109.861
C4	C3	H11	109.861	C4	C5	H14	111.447
C4	C5	H15	110.777	C4	C5	H16	110.777
C5	C4	H12	109.616	C5	C4	H13	109.616
O6	C1	H7	120.403	H8	C2	H9	105.247
H10	C3	H11	105.928	H12	C4	H13	106.303
H14	C5	H15	107.969	H14	C5	H16	107.969
H15	C5	H16	107.759

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)