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	hartrees
Energy at 0K	-271.447980
Energy at 298.15K	-271.458794
HF Energy	-271.174548
Nuclear repulsion energy	230.664350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	2993	37.07
2	A'	3086	2929	32.50
3	A'	3076	2920	19.69
4	A'	3059	2904	28.50
5	A'	3046	2891	17.45
6	A'	2942	2792	156.66
7	A'	1810	1718	117.79
8	A'	1560	1481	5.20
9	A'	1545	1466	0.52
10	A'	1536	1458	1.43
11	A'	1503	1426	13.59
12	A'	1461	1387	2.40
13	A'	1451	1378	5.62
14	A'	1442	1369	5.63
15	A'	1402	1330	15.16
16	A'	1309	1243	2.68
17	A'	1159	1101	10.62
18	A'	1094	1039	1.07
19	A'	1061	1007	2.04
20	A'	939	891	0.68
21	A'	912	866	12.43
22	A'	698	662	12.49
23	A'	401	380	1.91
24	A'	297	282	4.50
25	A'	141	134	4.90
26	A"	3150	2990	59.20
27	A"	3129	2970	24.13
28	A"	3091	2934	9.27
29	A"	3075	2919	9.30
30	A"	1549	1470	6.23
31	A"	1360	1291	0.21
32	A"	1341	1273	0.09
33	A"	1268	1204	0.01
34	A"	1184	1124	0.03
35	A"	997	946	1.15
36	A"	874	829	0.03
37	A"	761	723	1.80
38	A"	688	653	2.74
39	A"	247	235	0.00
40	A"	177	168	0.97
41	A"	112	107	0.98
42	A"	72	68	1.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.826	-2.064	0.000
C2	-0.368	-1.134	0.000
C3	0.000	0.347	0.000
C4	-1.227	1.263	0.000
C5	-0.855	2.748	0.000
O6	1.983	-1.703	0.000
H7	0.566	-3.146	0.000
H8	-0.986	-1.392	0.873
H9	-0.986	-1.392	-0.873
H10	0.624	0.562	-0.875
H11	0.624	0.562	0.875
H12	-1.847	1.042	0.878
H13	-1.847	1.042	-0.878
H14	-1.747	3.381	0.000
H15	-0.262	3.003	-0.884
H16	-0.262	3.003	0.884

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5131	2.5484	3.9089	5.0962	1.2123	1.1133	2.1201	2.1201	2.7746	2.7746	4.1897	4.1897	6.0216	5.2571	5.2571
C2	1.5131		1.5269	2.5466	3.9123	2.4195	2.2179	1.0996	1.0996	2.1509	2.1509	2.7731	2.7731	4.7209	4.2324	4.2324
C3	2.5484	1.5269		1.5308	2.5479	2.8527	3.5388	2.1814	2.1814	1.0954	1.0954	2.1591	2.1591	3.5005	2.8114	2.8114
C4	3.9089	2.5466	1.5308		1.5302	4.3707	4.7595	2.8051	2.8051	2.1634	2.1634	1.0971	1.0971	2.1806	2.1771	2.1771
C5	5.0962	3.9123	2.5479	1.5302		5.2786	6.0623	4.2324	4.2324	2.7800	2.7800	2.1596	2.1596	1.0939	1.0945	1.0945
O6	1.2123	2.4195	2.8527	4.3707	5.2786		2.0228	3.1104	3.1104	2.7827	2.7827	4.7929	4.7929	6.3056	5.2889	5.2889
H7	1.1133	2.2179	3.5388	4.7595	6.0623	2.0228		2.4991	2.4991	3.8100	3.8100	4.9117	4.9117	6.9244	6.2674	6.2674
H8	2.1201	1.0996	2.1814	2.8051	4.2324	3.1104	2.4991		1.7454	3.0758	2.5313	2.5812	3.1187	4.9111	4.7882	4.4545
H9	2.1201	1.0996	2.1814	2.8051	4.2324	3.1104	2.4991	1.7454		2.5313	3.0758	3.1187	2.5812	4.9111	4.4545	4.7882
H10	2.7746	2.1509	1.0954	2.1634	2.7800	2.7827	3.8100	3.0758	2.5313		1.7491	3.0663	2.5164	3.7856	2.5972	3.1363
H11	2.7746	2.1509	1.0954	2.1634	2.7800	2.7827	3.8100	2.5313	3.0758	1.7491		2.5164	3.0663	3.7856	3.1363	2.5972
H12	4.1897	2.7731	2.1591	1.0971	2.1596	4.7929	4.9117	2.5812	3.1187	3.0663	2.5164		1.7553	2.5004	3.0760	2.5219
H13	4.1897	2.7731	2.1591	1.0971	2.1596	4.7929	4.9117	3.1187	2.5812	2.5164	3.0663	1.7553		2.5004	2.5219	3.0760
H14	6.0216	4.7209	3.5005	2.1806	1.0939	6.3056	6.9244	4.9111	4.9111	3.7856	3.7856	2.5004	2.5004		1.7688	1.7688
H15	5.2571	4.2324	2.8114	2.1771	1.0945	5.2889	6.2674	4.7882	4.4545	2.5972	3.1363	3.0760	2.5219	1.7688		1.7672
H16	5.2571	4.2324	2.8114	2.1771	1.0945	5.2889	6.2674	4.4545	4.7882	3.1363	2.5972	2.5219	3.0760	1.7688	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.922	C1	C2	H8	107.422
C1	C2	H9	107.422	C2	C1	O6	124.823
C2	C1	H7	114.369	C2	C3	C4	112.783
C2	C3	H10	109.112	C2	C3	H11	109.112
C3	C2	H8	111.267	C3	C2	H9	111.267
C3	C4	C5	112.685	C3	C4	H12	109.386
C3	C4	H13	109.386	C4	C3	H10	109.823
C4	C3	H11	109.823	C4	C5	H14	111.314
C4	C5	H15	111.000	C4	C5	H16	111.000
C5	C4	H12	109.462	C5	C4	H13	109.462
O6	C1	H7	120.808	H8	C2	H9	105.053
H10	C3	H11	105.955	H12	C4	H13	106.257
H14	C5	H15	107.848	H14	C5	H16	107.848
H15	C5	H16	107.672

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	0.286
2	C	-0.385
3	C	-0.266
4	C	-0.277
5	C	-0.460
6	O	-0.431
7	H	0.127
8	H	0.172
9	H	0.172
10	H	0.162
11	H	0.162
12	H	0.141
13	H	0.141
14	H	0.152
15	H	0.153
16	H	0.153

	x	y	z
x	8.408	-0.406	0.000
y	-0.406	9.246	0.000
z	0.000	0.000	6.581

<r²>	251.489
(<r²>)^1/2	15.858

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)