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	hartrees
Energy at 0K	-271.490149
Energy at 298.15K	-271.500905
HF Energy	-271.490149
Nuclear repulsion energy	231.036837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	2997	34.34
2	A'	3067	2928	30.87
3	A'	3054	2916	26.18
4	A'	3039	2901	31.89
5	A'	3027	2890	22.58
6	A'	2920	2788	144.14
7	A'	1842	1759	181.73
8	A'	1509	1441	10.71
9	A'	1495	1427	1.07
10	A'	1488	1420	1.01
11	A'	1449	1384	15.52
12	A'	1420	1356	14.47
13	A'	1416	1352	1.30
14	A'	1415	1351	10.93
15	A'	1372	1310	13.54
16	A'	1280	1222	5.42
17	A'	1146	1094	11.04
18	A'	1092	1043	0.33
19	A'	1057	1009	1.25
20	A'	930	888	1.60
21	A'	906	865	12.94
22	A'	696	665	12.62
23	A'	398	380	2.00
24	A'	290	277	4.30
25	A'	136	130	5.66
26	A"	3133	2991	54.25
27	A"	3114	2974	20.76
28	A"	3074	2935	7.95
29	A"	3059	2921	7.72
30	A"	1499	1431	10.04
31	A"	1330	1270	0.26
32	A"	1310	1251	0.10
33	A"	1235	1179	0.06
34	A"	1158	1105	0.30
35	A"	980	935	0.79
36	A"	858	819	0.21
37	A"	745	712	1.98
38	A"	666	636	3.77
39	A"	238	227	0.00
40	A"	180	171	1.44
41	A"	111	106	1.12
42	A"	70	66	2.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.842	-2.052	0.000
C2	-0.349	-1.129	0.000
C3	0.000	0.353	0.000
C4	-1.236	1.249	0.000
C5	-0.886	2.734	0.000
O6	1.994	-1.693	0.000
H7	0.588	-3.137	0.000
H8	-0.964	-1.396	0.873
H9	-0.964	-1.396	-0.873
H10	0.622	0.576	-0.875
H11	0.622	0.576	0.875
H12	-1.853	1.019	0.879
H13	-1.853	1.019	-0.879
H14	-1.786	3.356	0.000
H15	-0.295	2.999	-0.884
H16	-0.295	2.999	0.884

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5066	2.5480	3.9005	5.0884	1.2069	1.1142	2.1104	2.1104	2.7787	2.7787	4.1794	4.1794	6.0131	5.2527	5.2527
C2	1.5066		1.5225	2.5381	3.9003	2.4101	2.2160	1.1007	1.1007	2.1484	2.1484	2.7658	2.7658	4.7101	4.2223	4.2223
C3	2.5480	1.5225		1.5266	2.5407	2.8570	3.5392	2.1795	2.1795	1.0966	1.0966	2.1566	2.1566	3.4945	2.8058	2.8058
C4	3.9005	2.5381	1.5266		1.5258	4.3691	4.7504	2.7987	2.7987	2.1609	2.1609	1.0984	1.0984	2.1780	2.1746	2.1746
C5	5.0884	3.9003	2.5407	1.5258		5.2815	6.0535	4.2223	4.2223	2.7742	2.7742	2.1565	2.1565	1.0947	1.0955	1.0955
O6	1.2069	2.4101	2.8570	4.3691	5.2815		2.0152	3.0986	3.0986	2.7926	2.7926	4.7886	4.7886	6.3078	5.2956	5.2956
H7	1.1142	2.2160	3.5392	4.7504	6.0535	2.0152		2.4906	2.4906	3.8150	3.8150	4.8997	4.8997	6.9140	6.2624	6.2624
H8	2.1104	1.1007	2.1795	2.7987	4.2223	3.0986	2.4906		1.7456	3.0758	2.5307	2.5736	3.1130	4.9014	4.7805	4.4460
H9	2.1104	1.1007	2.1795	2.7987	4.2223	3.0986	2.4906	1.7456		2.5307	3.0758	3.1130	2.5736	4.9014	4.4460	4.7805
H10	2.7787	2.1484	1.0966	2.1609	2.7742	2.7926	3.8150	3.0758	2.5307		1.7505	3.0658	2.5145	3.7809	2.5911	3.1320
H11	2.7787	2.1484	1.0966	2.1609	2.7742	2.7926	3.8150	2.5307	3.0758	1.7505		2.5145	3.0658	3.7809	3.1320	2.5911
H12	4.1794	2.7658	2.1566	1.0984	2.1565	4.7886	4.8997	2.5736	3.1130	3.0658	2.5145		1.7573	2.4980	3.0751	2.5196
H13	4.1794	2.7658	2.1566	1.0984	2.1565	4.7886	4.8997	3.1130	2.5736	2.5145	3.0658	1.7573		2.4980	2.5196	3.0751
H14	6.0131	4.7101	3.4945	2.1780	1.0947	6.3078	6.9140	4.9014	4.9014	3.7809	3.7809	2.4980	2.4980		1.7696	1.7696
H15	5.2527	4.2223	2.8058	2.1746	1.0955	5.2956	6.2624	4.7805	4.4460	2.5911	3.1320	3.0751	2.5196	1.7696		1.7683
H16	5.2527	4.2223	2.8058	2.1746	1.0955	5.2956	6.2624	4.4460	4.7805	3.1320	2.5911	2.5196	3.0751	1.7696	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.525	C1	C2	H8	107.044
C1	C2	H9	107.044	C2	C1	O6	124.923
C2	C1	H7	114.632	C2	C3	C4	112.698
C2	C3	H10	109.152	C2	C3	H11	109.152
C3	C2	H8	111.365	C3	C2	H9	111.365
C3	C4	C5	112.683	C3	C4	H12	109.402
C3	C4	H13	109.402	C4	C3	H10	109.848
C4	C3	H11	109.848	C4	C5	H14	111.369
C4	C5	H15	111.047	C4	C5	H16	111.047
C5	C4	H12	109.449	C5	C4	H13	109.449
O6	C1	H7	120.446	H8	C2	H9	104.923
H10	C3	H11	105.912	H12	C4	H13	106.252
H14	C5	H15	107.797	H14	C5	H16	107.797
H15	C5	H16	107.616

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: HSEh1PBE/6-31+G**

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	0.022
2	C	-0.117
3	C	-0.393
4	C	-0.165
5	C	-0.658
6	O	-0.357
7	H	0.124
8	H	0.186
9	H	0.186
10	H	0.179
11	H	0.179
12	H	0.158
13	H	0.158
14	H	0.165
15	H	0.166
16	H	0.166

	x	y	z	Total
	-2.857	-0.092	0.000	2.858
CHELPG
AIM
ESP

	x	y	z
x	9.747	-0.422	0.000
y	-0.422	10.480	0.000
z	0.000	0.000	7.392

<r²>	251.753
(<r²>)^1/2	15.867

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)