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	hartrees
Energy at 0K	-269.900056
Energy at 298.15K	-269.911213
Nuclear repulsion energy	231.288392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	2939	53.61
2	A'	3203	2892	33.69
3	A'	3199	2888	110.94
4	A'	3184	2875	33.38
5	A'	3169	2861	42.06
6	A'	3160	2853	2.94
7	A'	1910	1725	146.63
8	A'	1668	1506	9.96
9	A'	1654	1494	1.00
10	A'	1651	1490	1.59
11	A'	1620	1463	16.24
12	A'	1581	1428	4.21
13	A'	1561	1410	10.41
14	A'	1545	1395	3.25
15	A'	1519	1371	14.24
16	A'	1438	1299	10.09
17	A'	1244	1124	14.90
18	A'	1158	1046	2.81
19	A'	1122	1013	2.05
20	A'	997	900	0.15
21	A'	983	888	5.04
22	A'	741	669	22.13
23	A'	431	389	2.64
24	A'	323	292	6.43
25	A'	155	140	7.45
26	A"	3258	2941	110.04
27	A"	3244	2929	2.25
28	A"	3195	2885	11.45
29	A"	3192	2882	11.86
30	A"	1657	1496	7.96
31	A"	1461	1319	0.18
32	A"	1447	1306	0.04
33	A"	1375	1241	0.11
34	A"	1295	1169	0.11
35	A"	1088	983	1.32
36	A"	961	867	0.16
37	A"	831	750	1.11
38	A"	763	689	4.20
39	A"	254	230	0.00
40	A"	171	154	3.13
41	A"	116	105	1.82
42	A"	76	68	4.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.859	-2.045	0.000
C2	-0.337	-1.141	0.000
C3	0.000	0.349	0.000
C4	-1.251	1.234	0.000
C5	-0.916	2.728	0.000
O6	2.012	-1.665	0.000
H7	0.647	-3.111	0.000
H8	-0.945	-1.398	0.867
H9	-0.945	-1.398	-0.867
H10	0.611	0.578	-0.867
H11	0.611	0.578	0.867
H12	-1.860	1.001	0.871
H13	-1.860	1.001	-0.871
H14	-1.816	3.332	0.000
H15	-0.335	2.996	-0.876
H16	-0.335	2.996	0.876

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4996	2.5442	3.8998	5.0923	1.2143	1.0868	2.1034	2.1034	2.7745	2.7745	4.1754	4.1754	6.0061	5.2549	5.2549
C2	1.4996		1.5279	2.5448	3.9116	2.4073	2.2023	1.0892	1.0892	2.1464	2.1464	2.7688	2.7688	4.7112	4.2291	4.2291
C3	2.5442	1.5279		1.5326	2.5485	2.8476	3.5205	2.1671	2.1671	1.0850	1.0850	2.1548	2.1548	3.4921	2.8084	2.8084
C4	3.8998	2.5448	1.5326		1.5310	4.3657	4.7418	2.7877	2.7877	2.1564	2.1564	1.0874	1.0874	2.1728	2.1711	2.1711
C5	5.0923	3.9116	2.5485	1.5310		5.2794	6.0444	4.2156	4.2156	2.7751	2.7751	2.1519	2.1519	1.0843	1.0849	1.0849
O6	1.2143	2.4073	2.8476	4.3657	5.2794		1.9888	3.0932	3.0932	2.7839	2.7839	4.7818	4.7818	6.2953	5.2926	5.2926
H7	1.0868	2.2023	3.5205	4.7418	6.0444	1.9888		2.4941	2.4941	3.7904	3.7904	4.8944	4.8944	6.8980	6.2479	6.2479
H8	2.1034	1.0892	2.1671	2.7877	4.2156	3.0932	2.4941		1.7335	3.0548	2.5152	2.5677	3.1001	4.8870	4.7664	4.4363
H9	2.1034	1.0892	2.1671	2.7877	4.2156	3.0932	2.4941	1.7335		2.5152	3.0548	3.1001	2.5677	4.8870	4.4363	4.7664
H10	2.7745	2.1464	1.0850	2.1564	2.7751	2.7839	3.7904	3.0548	2.5152		1.7336	3.0503	2.5072	3.7714	2.5965	3.1273
H11	2.7745	2.1464	1.0850	2.1564	2.7751	2.7839	3.7904	2.5152	3.0548	1.7336		2.5072	3.0503	3.7714	3.1273	2.5965
H12	4.1754	2.7688	2.1548	1.0874	2.1519	4.7818	4.8944	2.5677	3.1001	3.0503	2.5072		1.7410	2.4887	3.0591	2.5114
H13	4.1754	2.7688	2.1548	1.0874	2.1519	4.7818	4.8944	3.1001	2.5677	2.5072	3.0503	1.7410		2.4887	2.5114	3.0591
H14	6.0061	4.7112	3.4921	2.1728	1.0843	6.2953	6.8980	4.8870	4.8870	3.7714	3.7714	2.4887	2.4887		1.7529	1.7529
H15	5.2549	4.2291	2.8084	2.1711	1.0849	5.2926	6.2479	4.7664	4.4363	2.5965	3.1273	3.0591	2.5114	1.7529		1.7525
H16	5.2549	4.2291	2.8084	2.1711	1.0849	5.2926	6.2479	4.4363	4.7664	3.1273	2.5965	2.5114	3.0591	1.7529	1.7525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.348	C1	C2	H8	107.623
C1	C2	H9	107.623	C2	C1	O6	124.668
C2	C1	H7	115.831	C2	C3	C4	112.508
C2	C3	H10	109.287	C2	C3	H11	109.287
C3	C2	H8	110.675	C3	C2	H9	110.675
C3	C4	C5	112.583	C3	C4	H12	109.483
C3	C4	H13	109.483	C4	C3	H10	109.752
C4	C3	H11	109.752	C4	C5	H14	111.219
C4	C5	H15	111.044	C4	C5	H16	111.044
C5	C4	H12	109.371	C5	C4	H13	109.371
O6	C1	H7	119.501	H8	C2	H9	105.450
H10	C3	H11	106.045	H12	C4	H13	106.357
H14	C5	H15	107.820	H14	C5	H16	107.820
H15	C5	H16	107.737

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: HF/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	0.335
2	C	-0.431
3	C	-0.278
4	C	-0.303
5	C	-0.451
6	O	-0.508
7	H	0.156
8	H	0.186
9	H	0.186
10	H	0.174
11	H	0.174
12	H	0.149
13	H	0.149
14	H	0.153
15	H	0.154
16	H	0.154

	x	y	z	Total
	-3.264	-0.423	0.000	3.292
CHELPG
AIM
ESP

	x	y	z
x	8.189	-0.185	0.000
y	-0.185	8.422	0.000
z	0.000	0.000	6.365

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)