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	hartrees
Energy at 0K	-267.014262
Energy at 298.15K	-267.024720
Nuclear repulsion energy	225.724399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3553	3098	3.42
2	A'	3406	2970	8.34
3	A'	3401	2965	1.49
4	A'	3390	2955	2.61
5	A'	3373	2941	3.57
6	A'	3281	2861	50.77
7	A'	1769	1542	25.74
8	A'	1746	1522	0.28
9	A'	1730	1508	0.33
10	A'	1715	1495	2.37
11	A'	1703	1485	2.00
12	A'	1626	1418	0.53
13	A'	1598	1394	0.27
14	A'	1528	1333	1.15
15	A'	1495	1303	37.68
16	A'	1415	1234	1.52
17	A'	1251	1091	5.25
18	A'	1187	1035	0.83
19	A'	1156	1008	2.47
20	A'	1017	886	0.26
21	A'	976	851	5.47
22	A'	693	604	6.54
23	A'	415	362	0.55
24	A'	294	256	0.96
25	A'	136	118	1.27
26	A"	3554	3099	4.86
27	A"	3522	3071	9.07
28	A"	3510	3060	0.12
29	A"	3497	3049	1.13
30	A"	1737	1514	1.43
31	A"	1473	1285	0.01
32	A"	1453	1267	0.00
33	A"	1383	1206	0.01
34	A"	1247	1088	0.03
35	A"	1056	921	0.58
36	A"	913	796	0.12
37	A"	811	707	1.59
38	A"	745	650	2.94
39	A"	241	210	0.00
40	A"	149	130	0.30
41	A"	107	93	0.47
42	A"	58	51	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	-0.812	2.811	0.000
O6	2.014	-1.757	0.000
H7	0.520	-3.213	0.000
H8	-1.043	-1.378	0.890
H9	-1.043	-1.378	-0.890
H10	0.626	0.553	-0.890
H11	0.626	0.553	0.890
H12	-1.858	1.104	0.891
H13	-1.858	1.104	-0.891
H14	-1.700	3.466	0.000
H15	-0.209	3.047	-0.894
H16	-0.209	3.047	0.894

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5674	2.6035	3.9961	5.1951	1.2616	1.1253	2.1845	2.1845	2.8276	2.8276	4.2807	4.2807	6.1275	5.3460	5.3460
C2	1.5674		1.5614	2.5936	3.9834	2.5101	2.2651	1.1079	1.1079	2.1911	2.1911	2.8195	2.8195	4.7925	4.2992	4.2992
C3	2.6035	1.5614		1.5636	2.5916	2.9149	3.6008	2.2059	2.2059	1.1066	1.1066	2.1941	2.1941	3.5495	2.8486	2.8486
C4	3.9961	2.5936	1.5636		1.5594	4.4676	4.8513	2.8383	2.8383	2.1968	2.1968	1.1068	1.1068	2.2055	2.2058	2.2058
C5	5.1951	3.9834	2.5916	1.5594		5.3717	6.1697	4.2892	4.2892	2.8213	2.8213	2.1914	2.1914	1.1035	1.1034	1.1034
O6	1.2616	2.5101	2.9149	4.4676	5.3717		2.0865	3.2061	3.2061	2.8378	2.8378	4.8962	4.8962	6.4090	5.3682	5.3682
H7	1.1253	2.2651	3.6008	4.8513	6.1697	2.0865		2.5688	2.5688	3.8709	3.8709	5.0084	5.0084	7.0381	6.3651	6.3651
H8	2.1845	1.1079	2.2059	2.8383	4.2892	3.2061	2.5688		1.7796	3.1114	2.5523	2.6128	3.1618	4.9689	4.8433	4.5029
H9	2.1845	1.1079	2.2059	2.8383	4.2892	3.2061	2.5688	1.7796		2.5523	3.1114	3.1618	2.6128	4.9689	4.5029	4.8433
H10	2.8276	2.1911	1.1066	2.1968	2.8213	2.8378	3.8709	3.1114	2.5523		1.7792	3.1056	2.5446	3.8327	2.6301	3.1776
H11	2.8276	2.1911	1.1066	2.1968	2.8213	2.8378	3.8709	2.5523	3.1114	1.7792		2.5446	3.1056	3.8327	3.1776	2.6301
H12	4.2807	2.8195	2.1941	1.1068	2.1914	4.8962	5.0084	2.6128	3.1618	3.1056	2.5446		1.7816	2.5291	3.1109	2.5483
H13	4.2807	2.8195	2.1941	1.1068	2.1914	4.8962	5.0084	3.1618	2.6128	2.5446	3.1056	1.7816		2.5291	2.5483	3.1109
H14	6.1275	4.7925	3.5495	2.2055	1.1035	6.4090	7.0381	4.9689	4.9689	3.8327	3.8327	2.5291	2.5291		1.7883	1.7883
H15	5.3460	4.2992	2.8486	2.2058	1.1034	5.3682	6.3651	4.8433	4.5029	2.6301	3.1776	3.1109	2.5483	1.7883		1.7873
H16	5.3460	4.2992	2.8486	2.2058	1.1034	5.3682	6.3651	4.5029	4.8433	3.1776	2.6301	2.5483	3.1109	1.7883	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.634	C1	C2	H8	108.255
C1	C2	H9	108.255	C2	C1	O6	124.713
C2	C1	H7	113.513	C2	C3	C4	112.188
C2	C3	H10	109.233	C2	C3	H11	109.233
C3	C2	H8	110.312	C3	C2	H9	110.312
C3	C4	C5	112.164	C3	C4	H12	109.300
C3	C4	H13	109.300	C4	C3	H10	109.523
C4	C3	H11	109.523	C4	C5	H14	110.669
C4	C5	H15	110.700	C4	C5	H16	110.700
C5	C4	H12	109.383	C5	C4	H13	109.383
O6	C1	H7	121.774	H8	C2	H9	106.873
H10	C3	H11	107.003	H12	C4	H13	107.183
H14	C5	H15	108.256	H14	C5	H16	108.256
H15	C5	H16	108.166

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: MP2/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/STO-3G

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)