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	hartrees
Energy at 0K	-270.912497
Energy at 298.15K	-270.923301
HF Energy	-270.018521
Nuclear repulsion energy	228.082386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	2985	30.20
2	A	3176	2980	51.53
3	A	3168	2973	12.88
4	A	3137	2944	24.78
5	A	3117	2925	2.34
6	A	3099	2908	27.38
7	A	3092	2901	43.78
8	A	3086	2895	3.53
9	A	3081	2891	5.56
10	A	2988	2804	92.32
11	A	1892	1775	145.23
12	A	1573	1476	7.02
13	A	1561	1465	7.36
14	A	1560	1464	0.70
15	A	1554	1458	1.16
16	A	1532	1437	4.31
17	A	1480	1388	4.60
18	A	1477	1386	5.11
19	A	1464	1373	0.37
20	A	1398	1312	4.74
21	A	1376	1291	0.78
22	A	1352	1269	1.18
23	A	1307	1227	0.56
24	A	1283	1204	1.66
25	A	1207	1133	13.25
26	A	1180	1107	0.72
27	A	1114	1045	0.66
28	A	1074	1008	13.43
29	A	1066	1000	11.77
30	A	1002	940	1.18
31	A	934	876	0.01
32	A	885	830	0.92
33	A	811	761	0.05
34	A	753	707	4.04
35	A	543	509	16.32
36	A	387	363	2.55
37	A	365	343	0.55
38	A	255	239	0.06
39	A	184	172	1.24
40	A	124	116	0.04
41	A	91	85	2.24
42	A	53	50	7.02

Atom	x (Å)	y (Å)	z (Å)
C1	2.078	-0.188	0.349
C2	0.813	0.606	0.138
C3	-0.433	-0.290	0.070
C4	-1.730	0.510	-0.048
C5	-2.968	-0.382	-0.103
O6	2.996	-0.207	-0.438
H7	2.001	-0.982	1.123
H8	0.935	1.218	-0.759
H9	0.715	1.279	1.003
H10	-0.470	-0.909	0.975
H11	-0.358	-0.983	-0.779
H12	-1.685	1.136	-0.948
H13	-1.807	1.197	0.804
H14	-3.882	0.215	-0.186
H15	-3.049	-0.996	0.800
H16	-2.927	-1.056	-0.964

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5090	2.5293	3.8917	5.0707	1.2095	1.1115	2.1239	2.1064	2.7213	2.8003	4.1952	4.1498	5.9974	5.2103	5.2472
C2	1.5090		1.5366	2.5509	3.9155	2.4002	2.2145	1.0927	1.1005	2.1547	2.1764	2.7748	2.7670	4.7216	4.2331	4.2384
C3	2.5293	1.5366		1.5281	2.5426	3.4680	2.7407	2.1992	2.1575	1.0974	1.0980	2.1535	2.1537	3.4945	2.8060	2.8061
C4	3.8917	2.5509	1.5281		1.5275	4.7958	4.1848	2.8476	2.7705	2.1562	2.1549	1.0966	1.0974	2.1764	2.1747	2.1739
C5	5.0707	3.9155	2.5426	1.5275		5.9767	5.1531	4.2698	4.1897	2.7720	2.7627	2.1596	2.1594	1.0941	1.0950	1.0948
O6	1.2095	2.4002	3.4680	4.7958	5.9767		2.0074	2.5260	3.0802	3.8086	3.4599	4.8970	5.1562	6.8954	6.2212	6.0070
H7	1.1115	2.2145	2.7407	4.1848	5.1531	2.0074		3.0850	2.6036	2.4759	3.0301	4.7286	4.3986	6.1438	5.0600	5.3520
H8	2.1239	1.0927	2.1992	2.8476	4.2698	2.5260	3.0850		1.7771	3.0836	2.5531	2.6289	3.1570	4.9535	4.8177	4.4870
H9	2.1064	1.1005	2.1575	2.7705	4.1897	3.0802	2.6036	1.7771		2.4889	3.0734	3.0969	2.5319	4.8661	4.4034	4.7532
H10	2.7213	2.1547	1.0974	2.1562	2.7720	3.8086	2.4759	3.0836	2.4889		1.7595	3.0591	2.5005	3.7753	2.5867	3.1340
H11	2.8003	2.1764	1.0980	2.1549	2.7627	3.4599	3.0301	2.5531	3.0734	1.7595		2.5058	3.0589	3.7685	3.1202	2.5766
H12	4.1952	2.7748	2.1535	1.0966	2.1596	4.8970	4.7286	2.6289	3.0969	3.0591	2.5058		1.7573	2.5002	3.0757	2.5192
H13	4.1498	2.7670	2.1537	1.0974	2.1594	5.1562	4.3986	3.1570	2.5319	2.5005	3.0589	1.7573		2.4994	2.5200	3.0752
H14	5.9974	4.7216	3.4945	2.1764	1.0941	6.8954	6.1438	4.9535	4.8661	3.7753	3.7685	2.5002	2.4994		1.7700	1.7699
H15	5.2103	4.2331	2.8060	2.1747	1.0950	6.2212	5.0600	4.8177	4.4034	2.5867	3.1202	3.0757	2.5200	1.7700		1.7698
H16	5.2472	4.2384	2.8061	2.1739	1.0948	6.0070	5.3520	4.4870	4.7532	3.1340	2.5766	2.5192	3.0752	1.7699	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.290	C1	C2	H8	108.385
C1	C2	H9	106.599	C2	C1	O6	123.617
C2	C1	H7	114.507	C2	C3	C4	112.679
C2	C3	H10	108.631	C2	C3	H11	110.284
C3	C2	H8	112.427	C3	C2	H9	108.663
C3	C4	C5	112.634	C3	C4	H12	109.157
C3	C4	H13	109.129	C4	C3	H10	109.331
C4	C3	H11	109.188	C4	C5	H14	111.157
C4	C5	H15	110.967	C4	C5	H16	110.913
C5	C4	H12	109.673	C5	C4	H13	109.612
O6	C1	H7	119.669	H8	C2	H9	108.239
H10	C3	H11	106.536	H12	C4	H13	106.443
H14	C5	H15	107.902	H14	C5	H16	107.917
H15	C5	H16	107.842

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: MP3=FULL/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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All results from a given calculation for C5H10O (Pentanal)

using model chemistry: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)