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	hartrees
Energy at 0K	-270.981555
Energy at 298.15K	-270.992338
Nuclear repulsion energy	229.855299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3023	31.25
2	A'	3067	2941	30.19
3	A'	3057	2931	23.48
4	A'	3046	2921	23.35
5	A'	3034	2910	21.30
6	A'	2948	2827	132.06
7	A'	1733	1662	116.05
8	A'	1496	1435	6.75
9	A'	1482	1421	0.86
10	A'	1471	1411	1.32
11	A'	1437	1378	13.84
12	A'	1404	1347	8.03
13	A'	1397	1339	5.68
14	A'	1395	1338	3.59
15	A'	1354	1299	10.98
16	A'	1262	1210	2.38
17	A'	1142	1095	8.09
18	A'	1095	1050	0.29
19	A'	1057	1014	1.43
20	A'	929	891	3.45
21	A'	904	867	8.87
22	A'	685	657	12.08
23	A'	396	380	1.73
24	A'	290	278	4.02
25	A'	135	130	4.97
26	A"	3146	3017	44.65
27	A"	3123	2995	27.19
28	A"	3091	2965	4.04
29	A"	3077	2951	7.53
30	A"	1490	1429	6.75
31	A"	1318	1264	0.23
32	A"	1301	1247	0.06
33	A"	1228	1177	0.13
34	A"	1146	1099	0.58
35	A"	966	926	0.15
36	A"	849	815	0.15
37	A"	742	711	1.17
38	A"	666	638	2.37
39	A"	251	241	0.00
40	A"	174	167	1.63
41	A"	110	105	1.07
42	A"	75	72	2.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.839	-2.060	0.000
C2	-0.355	-1.132	0.000
C3	0.000	0.353	0.000
C4	-1.244	1.249	0.000
C5	-0.885	2.740	0.000
O6	2.007	-1.688	0.000
H7	0.599	-3.152	0.000
H8	-0.972	-1.400	0.880
H9	-0.972	-1.400	-0.880
H10	0.625	0.578	-0.882
H11	0.625	0.578	0.882
H12	-1.863	1.016	0.885
H13	-1.863	1.016	-0.885
H14	-1.787	3.372	0.000
H15	-0.289	2.998	-0.891
H16	-0.289	2.998	0.891

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5120	2.5551	3.9101	5.1000	1.2264	1.1176	2.1188	2.1188	2.7895	2.7895	4.1887	4.1887	6.0334	5.2585	5.2585
C2	1.5120		1.5274	2.5419	3.9081	2.4270	2.2334	1.1075	1.1075	2.1588	2.1588	2.7699	2.7699	4.7264	4.2258	4.2258
C3	2.5551	1.5274		1.5328	2.5452	2.8633	3.5559	2.1895	2.1895	1.1036	1.1036	2.1663	2.1663	3.5078	2.8056	2.8056
C4	3.9101	2.5419	1.5328		1.5331	4.3817	4.7711	2.8047	2.8047	2.1724	2.1724	1.1050	1.1050	2.1912	2.1825	2.1825
C5	5.1000	3.9081	2.5452	1.5331		5.2891	6.0755	4.2332	4.2332	2.7805	2.7805	2.1702	2.1702	1.1013	1.1023	1.1023
O6	1.2264	2.4270	2.8633	4.3817	5.2891		2.0312	3.1202	3.1202	2.7972	2.7972	4.8038	4.8038	6.3248	5.2944	5.2944
H7	1.1176	2.2334	3.5559	4.7711	6.0755	2.0312		2.5120	2.5120	3.8322	3.8322	4.9208	4.9208	6.9463	6.2772	6.2772
H8	2.1188	1.1075	2.1895	2.8047	4.2332	3.1202	2.5120		1.7590	3.0926	2.5419	2.5752	3.1218	4.9204	4.7901	4.4511
H9	2.1188	1.1075	2.1895	2.8047	4.2332	3.1202	2.5120	1.7590		2.5419	3.0926	3.1218	2.5752	4.9204	4.4511	4.7901
H10	2.7895	2.1588	1.1036	2.1724	2.7805	2.7972	3.8322	3.0926	2.5419		1.7637	3.0824	2.5256	3.7948	2.5873	3.1362
H11	2.7895	2.1588	1.1036	2.1724	2.7805	2.7972	3.8322	2.5419	3.0926	1.7637		2.5256	3.0824	3.7948	3.1362	2.5873
H12	4.1887	2.7699	2.1663	1.1050	2.1702	4.8038	4.9208	2.5752	3.1218	3.0824	2.5256		1.7705	2.5178	3.0916	2.5307
H13	4.1887	2.7699	2.1663	1.1050	2.1702	4.8038	4.9208	3.1218	2.5752	2.5256	3.0824	1.7705		2.5178	2.5307	3.0916
H14	6.0334	4.7264	3.5078	2.1912	1.1013	6.3248	6.9463	4.9204	4.9204	3.7948	3.7948	2.5178	2.5178		1.7821	1.7821
H15	5.2585	4.2258	2.8056	2.1825	1.1023	5.2944	6.2772	4.7901	4.4511	2.5873	3.1362	3.0916	2.5307	1.7821		1.7811
H16	5.2585	4.2258	2.8056	2.1825	1.1023	5.2944	6.2772	4.4511	4.7901	3.1362	2.5873	2.5307	3.0916	1.7821	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.419	C1	C2	H8	106.957
C1	C2	H9	106.957	C2	C1	O6	124.492
C2	C1	H7	115.463	C2	C3	C4	112.323
C2	C3	H10	109.214	C2	C3	H11	109.214
C3	C2	H8	111.400	C3	C2	H9	111.400
C3	C4	C5	112.230	C3	C4	H12	109.345
C3	C4	H13	109.345	C4	C3	H10	109.905
C4	C3	H11	109.905	C4	C5	H14	111.509
C4	C5	H15	110.760	C4	C5	H16	110.760
C5	C4	H12	109.638	C5	C4	H13	109.638
O6	C1	H7	120.045	H8	C2	H9	105.154
H10	C3	H11	106.082	H12	C4	H13	106.479
H14	C5	H15	107.940	H14	C5	H16	107.940
H15	C5	H16	107.786

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)