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	hartrees
Energy at 0K	-267.016662
Energy at 298.15K	-267.027122
Nuclear repulsion energy	225.758074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3554	3159	3.41
2	A'	3407	3028	8.33
3	A'	3401	3024	1.49
4	A'	3390	3014	2.61
5	A'	3374	2999	3.57
6	A'	3281	2917	50.76
7	A'	1769	1572	25.69
8	A'	1746	1552	0.28
9	A'	1730	1538	0.33
10	A'	1715	1524	2.36
11	A'	1703	1514	2.00
12	A'	1626	1446	0.52
13	A'	1599	1421	0.27
14	A'	1529	1359	1.17
15	A'	1495	1329	37.61
16	A'	1416	1258	1.50
17	A'	1252	1113	5.26
18	A'	1187	1055	0.83
19	A'	1157	1028	2.46
20	A'	1017	904	0.26
21	A'	976	868	5.47
22	A'	693	616	6.54
23	A'	415	369	0.55
24	A'	294	261	0.96
25	A'	136	121	1.27
26	A"	3555	3160	4.84
27	A"	3522	3131	9.05
28	A"	3511	3121	0.12
29	A"	3498	3109	1.12
30	A"	1737	1544	1.44
31	A"	1474	1310	0.01
32	A"	1454	1292	0.00
33	A"	1383	1229	0.01
34	A"	1248	1109	0.03
35	A"	1057	939	0.58
36	A"	913	812	0.12
37	A"	811	721	1.60
38	A"	745	662	2.94
39	A"	241	214	0.00
40	A"	149	133	0.30
41	A"	107	95	0.47
42	A"	58	52	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.807	-2.125	0.000
C2	-0.422	-1.153	0.000
C3	0.000	0.350	0.000
C4	-1.234	1.310	0.000
C5	-0.811	2.811	0.000
O6	2.013	-1.757	0.000
H7	0.519	-3.213	0.000
H8	-1.043	-1.378	0.890
H9	-1.043	-1.378	-0.890
H10	0.626	0.552	-0.889
H11	0.626	0.552	0.889
H12	-1.857	1.104	0.891
H13	-1.857	1.104	-0.891
H14	-1.699	3.466	0.000
H15	-0.208	3.046	-0.894
H16	-0.208	3.046	0.894

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5671	2.6030	3.9953	5.1942	1.2616	1.1253	2.1841	2.1841	2.8271	2.8271	4.2800	4.2800	6.1265	5.3452	5.3452
C2	1.5671		1.5610	2.5931	3.9827	2.5098	2.2648	1.1078	1.1078	2.1907	2.1907	2.8190	2.8190	4.7917	4.2986	4.2986
C3	2.6030	1.5610		1.5633	2.5911	2.9145	3.6003	2.2056	2.2056	1.1066	1.1066	2.1937	2.1937	3.5489	2.8482	2.8482
C4	3.9953	2.5931	1.5633		1.5591	4.4669	4.8505	2.8379	2.8379	2.1965	2.1965	1.1067	1.1067	2.2052	2.2055	2.2055
C5	5.1942	3.9827	2.5911	1.5591		5.3709	6.1687	4.2885	4.2885	2.8209	2.8209	2.1911	2.1911	1.1034	1.1033	1.1033
O6	1.2616	2.5098	2.9145	4.4669	5.3709		2.0863	3.2057	3.2057	2.8374	2.8374	4.8955	4.8955	6.4081	5.3674	5.3674
H7	1.1253	2.2648	3.6003	4.8505	6.1687	2.0863		2.5685	2.5685	3.8704	3.8704	5.0076	5.0076	7.0371	6.3642	6.3642
H8	2.1841	1.1078	2.2056	2.8379	4.2885	3.2057	2.5685		1.7794	3.1110	2.5520	2.6124	3.1613	4.9681	4.8426	4.5023
H9	2.1841	1.1078	2.2056	2.8379	4.2885	3.2057	2.5685	1.7794		2.5520	3.1110	3.1613	2.6124	4.9681	4.5023	4.8426
H10	2.8271	2.1907	1.1066	2.1965	2.8209	2.8374	3.8704	3.1110	2.5520		1.7790	3.1052	2.5443	3.8322	2.6297	3.1772
H11	2.8271	2.1907	1.1066	2.1965	2.8209	2.8374	3.8704	2.5520	3.1110	1.7790		2.5443	3.1052	3.8322	3.1772	2.6297
H12	4.2800	2.8190	2.1937	1.1067	2.1911	4.8955	5.0076	2.6124	3.1613	3.1052	2.5443		1.7813	2.5288	3.1105	2.5480
H13	4.2800	2.8190	2.1937	1.1067	2.1911	4.8955	5.0076	3.1613	2.6124	2.5443	3.1052	1.7813		2.5288	2.5480	3.1105
H14	6.1265	4.7917	3.5489	2.2052	1.1034	6.4081	7.0371	4.9681	4.9681	3.8322	3.8322	2.5288	2.5288		1.7882	1.7882
H15	5.3452	4.2986	2.8482	2.2055	1.1033	5.3674	6.3642	4.8426	4.5023	2.6297	3.1772	3.1105	2.5480	1.7882		1.7871
H16	5.3452	4.2986	2.8482	2.2055	1.1033	5.3674	6.3642	4.5023	4.8426	3.1772	2.6297	2.5480	3.1105	1.7882	1.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.640	C1	C2	H8	108.255
C1	C2	H9	108.255	C2	C1	O6	124.715
C2	C1	H7	113.517	C2	C3	C4	112.195
C2	C3	H10	109.234	C2	C3	H11	109.234
C3	C2	H8	110.312	C3	C2	H9	110.312
C3	C4	C5	112.171	C3	C4	H12	109.300
C3	C4	H13	109.300	C4	C3	H10	109.523
C4	C3	H11	109.523	C4	C5	H14	110.674
C4	C5	H15	110.704	C4	C5	H16	110.704
C5	C4	H12	109.383	C5	C4	H13	109.383
O6	C1	H7	121.769	H8	C2	H9	106.864
H10	C3	H11	106.994	H12	C4	H13	107.175
H14	C5	H15	108.251	H14	C5	H16	108.251
H15	C5	H16	108.161

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)