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	hartrees
Energy at 0K	-271.066764
Energy at 298.15K	-271.077644
Nuclear repulsion energy	231.252234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3000	31.69
2	A'	3091	2927	30.20
3	A'	3077	2914	22.30
4	A'	3069	2907	23.57
5	A'	3056	2895	17.45
6	A'	2946	2790	157.63
7	A'	1784	1689	94.38
8	A'	1548	1466	12.30
9	A'	1534	1453	1.35
10	A'	1526	1445	1.01
11	A'	1493	1414	17.39
12	A'	1450	1374	6.98
13	A'	1443	1367	5.22
14	A'	1433	1357	6.75
15	A'	1391	1317	12.87
16	A'	1297	1228	9.91
17	A'	1161	1100	11.42
18	A'	1111	1052	0.32
19	A'	1073	1017	0.77
20	A'	944	894	0.60
21	A'	920	871	11.73
22	A'	704	666	11.95
23	A'	405	384	1.81
24	A'	301	285	4.03
25	A'	142	135	4.67
26	A"	3166	2998	50.66
27	A"	3145	2978	23.59
28	A"	3112	2947	4.65
29	A"	3097	2933	8.06
30	A"	1541	1460	10.31
31	A"	1362	1290	0.18
32	A"	1344	1273	0.14
33	A"	1266	1199	0.05
34	A"	1180	1118	0.40
35	A"	996	944	0.45
36	A"	874	828	0.24
37	A"	754	714	1.55
38	A"	678	642	4.67
39	A"	254	240	0.00
40	A"	178	169	1.34
41	A"	114	108	0.76
42	A"	77	73	2.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.813	-2.059	0.000
C2	-0.374	-1.130	0.000
C3	0.000	0.345	0.000
C4	-1.220	1.260	0.000
C5	-0.839	2.738	0.000
O6	1.971	-1.695	0.000
H7	0.571	-3.144	0.000
H8	-0.992	-1.383	0.872
H9	-0.992	-1.383	-0.872
H10	0.625	0.557	-0.874
H11	0.625	0.557	0.874
H12	-1.839	1.040	0.878
H13	-1.839	1.040	-0.878
H14	-1.722	3.381	0.000
H15	-0.244	2.986	-0.883
H16	-0.244	2.986	0.883

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5075	2.5377	3.8928	5.0733	1.2138	1.1113	2.1158	2.1158	2.7648	2.7648	4.1723	4.1723	6.0016	5.2299	5.2299
C2	1.5075		1.5209	2.5355	3.8952	2.4118	2.2249	1.0991	1.0991	2.1462	2.1462	2.7612	2.7612	4.7075	4.2114	4.2114
C3	2.5377	1.5209		1.5255	2.5358	2.8364	3.5350	2.1751	2.1751	1.0951	1.0951	2.1531	2.1531	3.4904	2.7958	2.7958
C4	3.8928	2.5355	1.5255		1.5257	4.3495	4.7547	2.7933	2.7933	2.1594	2.1594	1.0965	1.0965	2.1788	2.1705	2.1705
C5	5.0733	3.8952	2.5358	1.5257		5.2482	6.0482	4.2151	4.2151	2.7679	2.7679	2.1573	2.1573	1.0926	1.0932	1.0932
O6	1.2138	2.4118	2.8364	4.3495	5.2482		2.0146	3.1045	3.1045	2.7653	2.7653	4.7714	4.7714	6.2771	5.2534	5.2534
H7	1.1113	2.2249	3.5350	4.7547	6.0482	2.0146		2.5109	2.5109	3.8031	3.8031	4.9074	4.9074	6.9158	6.2467	6.2467
H8	2.1158	1.0991	2.1751	2.7933	4.2151	3.1045	2.5109		1.7449	3.0708	2.5260	2.5668	3.1067	4.8978	4.7679	4.4331
H9	2.1158	1.0991	2.1751	2.7933	4.2151	3.1045	2.5109	1.7449		2.5260	3.0708	3.1067	2.5668	4.8978	4.4331	4.7679
H10	2.7648	2.1462	1.0951	2.1594	2.7679	2.7653	3.8031	3.0708	2.5260		1.7472	3.0615	2.5111	3.7743	2.5798	3.1209
H11	2.7648	2.1462	1.0951	2.1594	2.7679	2.7653	3.8031	2.5260	3.0708	1.7472		2.5111	3.0615	3.7743	3.1209	2.5798
H12	4.1723	2.7612	2.1531	1.0965	2.1573	4.7714	4.9074	2.5668	3.1067	3.0615	2.5111		1.7554	2.5026	3.0713	2.5168
H13	4.1723	2.7612	2.1531	1.0965	2.1573	4.7714	4.9074	3.1067	2.5668	2.5111	3.0615	1.7554		2.5026	2.5168	3.0713
H14	6.0016	4.7075	3.4904	2.1788	1.0926	6.2771	6.9158	4.8978	4.8978	3.7743	3.7743	2.5026	2.5026		1.7666	1.7666
H15	5.2299	4.2114	2.7958	2.1705	1.0932	5.2534	6.2467	4.7679	4.4331	2.5798	3.1209	3.0713	2.5168	1.7666		1.7655
H16	5.2299	4.2114	2.7958	2.1705	1.0932	5.2534	6.2467	4.4331	4.7679	3.1209	2.5798	2.5168	3.0713	1.7666	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.852	C1	C2	H8	107.496
C1	C2	H9	107.496	C2	C1	O6	124.468
C2	C1	H7	115.503	C2	C3	C4	112.669
C2	C3	H10	109.168	C2	C3	H11	109.168
C3	C2	H8	111.220	C3	C2	H9	111.220
C3	C4	C5	112.417	C3	C4	H12	109.313
C3	C4	H13	109.313	C4	C3	H10	109.883
C4	C3	H11	109.883	C4	C5	H14	111.566
C4	C5	H15	110.865	C4	C5	H16	110.865
C5	C4	H12	109.632	C5	C4	H13	109.632
O6	C1	H7	120.029	H8	C2	H9	105.085
H10	C3	H11	105.835	H12	C4	H13	106.350
H14	C5	H15	107.843	H14	C5	H16	107.843
H15	C5	H16	107.700

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)