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	hartrees
Energy at 0K	-271.630773
Energy at 298.15K	-271.641585
HF Energy	-271.274697
Nuclear repulsion energy	231.276491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	2993	35.73
2	A'	3058	2934	33.19
3	A'	3047	2923	22.06
4	A'	3032	2909	26.06
5	A'	3021	2898	19.21
6	A'	2900	2783	151.83
7	A'	1787	1715	135.38
8	A'	1524	1462	7.83
9	A'	1509	1448	0.65
10	A'	1499	1438	0.99
11	A'	1461	1402	14.56
12	A'	1426	1368	7.85
13	A'	1425	1367	4.55
14	A'	1412	1355	3.92
15	A'	1377	1321	14.00
16	A'	1291	1239	4.04
17	A'	1146	1099	9.77
18	A'	1082	1038	0.73
19	A'	1047	1005	2.70
20	A'	926	888	0.84
21	A'	899	863	13.59
22	A'	694	665	13.20
23	A'	397	381	1.96
24	A'	292	280	4.03
25	A'	137	132	4.98
26	A"	3115	2989	60.19
27	A"	3097	2972	18.87
28	A"	3059	2935	5.86
29	A"	3046	2922	8.43
30	A"	1513	1451	6.91
31	A"	1341	1287	0.20
32	A"	1321	1267	0.09
33	A"	1248	1197	0.05
34	A"	1168	1120	0.27
35	A"	985	945	0.45
36	A"	864	829	0.08
37	A"	752	722	1.70
38	A"	675	648	2.78
39	A"	241	231	0.00
40	A"	181	174	1.40
41	A"	112	107	1.02
42	A"	71	68	2.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.841	-2.053	0.000
C2	-0.351	-1.129	0.000
C3	0.000	0.353	0.000
C4	-1.235	1.250	0.000
C5	-0.882	2.735	0.000
O6	1.991	-1.694	0.000
H7	0.585	-3.132	0.000
H8	-0.963	-1.393	0.869
H9	-0.963	-1.393	-0.869
H10	0.618	0.574	-0.871
H11	0.618	0.574	0.871
H12	-1.849	1.021	0.874
H13	-1.849	1.021	-0.874
H14	-1.777	3.356	0.000
H15	-0.294	2.996	-0.880
H16	-0.294	2.996	0.880

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5079	2.5481	3.9007	5.0879	1.2046	1.1089	2.1081	2.1081	2.7766	2.7766	4.1771	4.1771	6.0085	5.2488	5.2488
C2	1.5079		1.5228	2.5378	3.9001	2.4094	2.2106	1.0951	1.0951	2.1447	2.1447	2.7626	2.7626	4.7059	4.2182	4.2182
C3	2.5481	1.5228		1.5264	2.5401	2.8556	3.5331	2.1747	2.1747	1.0908	1.0908	2.1517	2.1517	3.4893	2.8013	2.8013
C4	3.9007	2.5378	1.5264		1.5263	4.3675	4.7445	2.7952	2.7952	2.1561	2.1561	1.0926	1.0926	2.1744	2.1699	2.1699
C5	5.0879	3.9001	2.5401	1.5263		5.2793	6.0470	4.2189	4.2189	2.7705	2.7705	2.1531	2.1531	1.0892	1.0900	1.0900
O6	1.2046	2.4094	2.8556	4.3675	5.2793		2.0104	3.0938	3.0938	2.7912	2.7912	4.7837	4.7837	6.3007	5.2909	5.2909
H7	1.1089	2.2106	3.5331	4.7445	6.0470	2.0104		2.4850	2.4850	3.8071	3.8071	4.8924	4.8924	6.9039	6.2525	6.2525
H8	2.1081	1.0951	2.1747	2.7952	4.2189	3.0938	2.4850		1.7383	3.0655	2.5237	2.5716	3.1069	4.8956	4.7716	4.4395
H9	2.1081	1.0951	2.1747	2.7952	4.2189	3.0938	2.4850	1.7383		2.5237	3.0655	3.1069	2.5716	4.8956	4.4395	4.7716
H10	2.7766	2.1447	1.0908	2.1561	2.7705	2.7912	3.8071	3.0655	2.5237		1.7421	3.0548	2.5071	3.7722	2.5876	3.1243
H11	2.7766	2.1447	1.0908	2.1561	2.7705	2.7912	3.8071	2.5237	3.0655	1.7421		2.5071	3.0548	3.7722	3.1243	2.5876
H12	4.1771	2.7626	2.1517	1.0926	2.1531	4.7837	4.8924	2.5716	3.1069	3.0548	2.5071		1.7487	2.4939	3.0651	2.5134
H13	4.1771	2.7626	2.1517	1.0926	2.1531	4.7837	4.8924	3.1069	2.5716	2.5071	3.0548	1.7487		2.4939	2.5134	3.0651
H14	6.0085	4.7059	3.4893	2.1744	1.0892	6.3007	6.9039	4.8956	4.8956	3.7722	3.7722	2.4939	2.4939		1.7614	1.7614
H15	5.2488	4.2182	2.8013	2.1699	1.0900	5.2909	6.2525	4.7716	4.4395	2.5876	3.1243	3.0651	2.5134	1.7614		1.7598
H16	5.2488	4.2182	2.8013	2.1699	1.0900	5.2909	6.2525	4.4395	4.7716	3.1243	2.5876	2.5134	3.0651	1.7614	1.7598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.439	C1	C2	H8	107.099
C1	C2	H9	107.099	C2	C1	O6	124.929
C2	C1	H7	114.440	C2	C3	C4	112.669
C2	C3	H10	109.171	C2	C3	H11	109.171
C3	C2	H8	111.295	C3	C2	H9	111.295
C3	C4	C5	112.622	C3	C4	H12	109.368
C3	C4	H13	109.368	C4	C3	H10	109.815
C4	C3	H11	109.815	C4	C5	H14	111.379
C4	C5	H15	110.970	C4	C5	H16	110.970
C5	C4	H12	109.486	C5	C4	H13	109.486
O6	C1	H7	120.631	H8	C2	H9	105.066
H10	C3	H11	105.976	H12	C4	H13	106.314
H14	C5	H15	107.853	H14	C5	H16	107.853
H15	C5	H16	107.655

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: B2PLYP/cc-pVTZ

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	0.130
2	C	-0.182
3	C	-0.151
4	C	-0.163
5	C	-0.307
6	O	-0.296
7	H	0.083
8	H	0.106
9	H	0.106
10	H	0.103
11	H	0.103
12	H	0.088
13	H	0.088
14	H	0.103
15	H	0.095
16	H	0.095

	x	y	z
x	9.538	-0.512	0.000
y	-0.512	10.808	0.000
z	0.000	0.000	7.531

<r²>	251.399
(<r²>)^1/2	15.856

All results from a given calculation for C5H10O (Pentanal)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)