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	hartrees
Energy at 0K	-270.939346
Energy at 298.15K	-270.950188
Nuclear repulsion energy	230.963299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3018	32.30
2	A'	3123	2937	29.71
3	A'	3113	2928	24.71
4	A'	3101	2917	26.55
5	A'	3087	2904	21.13
6	A'	3005	2827	130.59
7	A'	1759	1655	113.94
8	A'	1552	1460	7.86
9	A'	1539	1447	0.82
10	A'	1531	1440	1.04
11	A'	1495	1406	15.77
12	A'	1457	1370	4.11
13	A'	1451	1365	4.30
14	A'	1439	1353	5.49
15	A'	1400	1317	12.32
16	A'	1305	1228	3.94
17	A'	1167	1098	8.97
18	A'	1114	1047	0.44
19	A'	1076	1012	1.76
20	A'	946	890	1.43
21	A'	922	867	10.70
22	A'	697	656	11.40
23	A'	405	381	1.91
24	A'	297	280	4.10
25	A'	140	132	5.19
26	A"	3206	3016	45.62
27	A"	3181	2992	28.16
28	A"	3148	2961	6.48
29	A"	3132	2946	7.59
30	A"	1544	1452	8.03
31	A"	1351	1271	0.32
32	A"	1335	1256	0.19
33	A"	1267	1191	0.20
34	A"	1181	1111	0.48
35	A"	994	935	0.31
36	A"	876	824	0.10
37	A"	764	719	0.79
38	A"	687	646	2.47
39	A"	254	239	0.00
40	A"	160	151	1.58
41	A"	111	104	0.81
42	A"	75	71	2.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.813	-2.060	0.000
C2	-0.368	-1.127	0.000
C3	0.000	0.349	0.000
C4	-1.225	1.259	0.000
C5	-0.852	2.738	0.000
O6	1.986	-1.699	0.000
H7	0.567	-3.138	0.000
H8	-0.982	-1.383	0.872
H9	-0.982	-1.383	-0.872
H10	0.620	0.564	-0.873
H11	0.620	0.564	0.873
H12	-1.840	1.036	0.877
H13	-1.840	1.036	-0.877
H14	-1.739	3.372	0.000
H15	-0.260	2.987	-0.882
H16	-0.260	2.987	0.882

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5051	2.5428	3.8949	5.0790	1.2272	1.1055	2.1071	2.1071	2.7729	2.7729	4.1706	4.1706	6.0018	5.2348	5.2348
C2	1.5051		1.5209	2.5350	3.8950	2.4222	2.2182	1.0967	1.0967	2.1445	2.1445	2.7593	2.7593	4.7031	4.2085	4.2085
C3	2.5428	1.5209		1.5260	2.5364	2.8530	3.5331	2.1734	2.1734	1.0928	1.0928	2.1511	2.1511	3.4874	2.7935	2.7935
C4	3.8949	2.5350	1.5260		1.5255	4.3659	4.7484	2.7925	2.7925	2.1566	2.1566	1.0941	1.0941	2.1747	2.1670	2.1670
C5	5.0790	3.8950	2.5364	1.5255		5.2673	6.0453	4.2141	4.2141	2.7670	2.7670	2.1549	2.1549	1.0901	1.0909	1.0909
O6	1.2272	2.4222	2.8530	4.3659	5.2673		2.0203	3.1092	3.1092	2.7843	2.7843	4.7843	4.7843	6.2923	5.2709	5.2709
H7	1.1055	2.2182	3.5331	4.7484	6.0453	2.0203		2.4983	2.4983	3.8045	3.8045	4.8978	4.8978	6.9067	6.2434	6.2434
H8	2.1071	1.0967	2.1734	2.7925	4.2141	3.1092	2.4983		1.7437	3.0667	2.5215	2.5665	3.1056	4.8931	4.7636	4.4292
H9	2.1071	1.0967	2.1734	2.7925	4.2141	3.1092	2.4983	1.7437		2.5215	3.0667	3.1056	2.5665	4.8931	4.4292	4.7636
H10	2.7729	2.1445	1.0928	2.1566	2.7670	2.7843	3.8045	3.0667	2.5215		1.7470	3.0563	2.5054	3.7699	2.5776	3.1184
H11	2.7729	2.1445	1.0928	2.1566	2.7670	2.7843	3.8045	2.5215	3.0667	1.7470		2.5054	3.0563	3.7699	3.1184	2.5776
H12	4.1706	2.7593	2.1511	1.0941	2.1549	4.7843	4.8978	2.5665	3.1056	3.0563	2.5054		1.7537	2.4975	3.0656	2.5111
H13	4.1706	2.7593	2.1511	1.0941	2.1549	4.7843	4.8978	3.1056	2.5665	2.5054	3.0563	1.7537		2.4975	2.5111	3.0656
H14	6.0018	4.7031	3.4874	2.1747	1.0901	6.2923	6.9067	4.8931	4.8931	3.7699	3.7699	2.4975	2.4975		1.7644	1.7644
H15	5.2348	4.2085	2.7935	2.1670	1.0909	5.2709	6.2434	4.7636	4.4292	2.5776	3.1184	3.0656	2.5111	1.7644		1.7631
H16	5.2348	4.2085	2.7935	2.1670	1.0909	5.2709	6.2434	4.4292	4.7636	3.1184	2.5776	2.5111	3.0656	1.7644	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.348	C1	C2	H8	107.117
C1	C2	H9	107.117	C2	C1	O6	124.560
C2	C1	H7	115.511	C2	C3	C4	112.607
C2	C3	H10	109.170	C2	C3	H11	109.170
C3	C2	H8	111.222	C3	C2	H9	111.222
C3	C4	C5	112.443	C3	C4	H12	109.260
C3	C4	H13	109.260	C4	C3	H10	109.774
C4	C3	H11	109.774	C4	C5	H14	111.405
C4	C5	H15	110.738	C4	C5	H16	110.738
C5	C4	H12	109.585	C5	C4	H13	109.585
O6	C1	H7	119.929	H8	C2	H9	105.301
H10	C3	H11	106.135	H12	C4	H13	106.532
H14	C5	H15	107.999	H14	C5	H16	107.999
H15	C5	H16	107.827

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: MP2/6-31+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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All results from a given calculation for C5H10O (Pentanal)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)