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	hartrees
Energy at 0K	-270.998845
Energy at 298.15K	-271.009703
Nuclear repulsion energy	229.736179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3010	35.61
2	A'	3065	2941	26.56
3	A'	3053	2929	17.23
4	A'	3042	2918	56.87
5	A'	3038	2915	3.87
6	A'	2930	2811	154.53
7	A'	1823	1749	121.74
8	A'	1508	1447	4.74
9	A'	1494	1433	0.34
10	A'	1486	1426	1.13
11	A'	1462	1402	7.53
12	A'	1433	1375	5.86
13	A'	1422	1365	3.52
14	A'	1421	1363	9.82
15	A'	1378	1322	12.82
16	A'	1280	1228	1.03
17	A'	1150	1103	7.38
18	A'	1101	1057	0.85
19	A'	1063	1019	2.09
20	A'	935	897	3.06
21	A'	911	874	7.90
22	A'	694	665	15.15
23	A'	399	383	1.54
24	A'	296	284	4.36
25	A'	140	134	4.31
26	A"	3134	3007	56.67
27	A"	3113	2987	28.94
28	A"	3078	2953	1.98
29	A"	3075	2950	14.56
30	A"	1497	1436	5.59
31	A"	1330	1276	0.20
32	A"	1314	1261	0.09
33	A"	1242	1191	0.04
34	A"	1163	1115	0.12
35	A"	979	939	0.63
36	A"	860	825	0.03
37	A"	750	720	1.07
38	A"	682	654	1.66
39	A"	256	246	0.00
40	A"	184	176	1.30
41	A"	115	110	0.84
42	A"	76	73	1.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.814	-2.075	0.000
C2	-0.380	-1.137	0.000
C3	0.000	0.345	0.000
C4	-1.221	1.274	0.000
C5	-0.832	2.759	0.000
O6	1.973	-1.711	0.000
H7	0.555	-3.168	0.000
H8	-1.003	-1.394	0.882
H9	-1.003	-1.394	-0.882
H10	0.633	0.556	-0.883
H11	0.633	0.556	0.883
H12	-1.850	1.055	0.887
H13	-1.850	1.055	-0.887
H14	-1.724	3.410	0.000
H15	-0.229	3.008	-0.893
H16	-0.229	3.008	0.893

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5188	2.5539	3.9195	5.1064	1.2151	1.1225	2.1316	2.1316	2.7818	2.7818	4.2049	4.2049	6.0441	5.2655	5.2655
C2	1.5188		1.5305	2.5539	3.9217	2.4226	2.2359	1.1100	1.1100	2.1624	2.1624	2.7840	2.7840	4.7415	4.2429	4.2429
C3	2.5539	1.5305		1.5344	2.5526	2.8500	3.5567	2.1935	2.1935	1.1070	1.1070	2.1705	2.1705	3.5164	2.8177	2.8177
C4	3.9195	2.5539	1.5344		1.5343	4.3723	4.7842	2.8193	2.8193	2.1760	2.1760	1.1087	1.1087	2.1940	2.1881	2.1881
C5	5.1064	3.9217	2.5526	1.5343		5.2770	6.0865	4.2491	4.2491	2.7887	2.7887	2.1733	2.1733	1.1048	1.1061	1.1061
O6	1.2151	2.4226	2.8500	4.3723	5.2770		2.0326	3.1204	3.1204	2.7778	2.7778	4.8013	4.8013	6.3164	5.2836	5.2836
H7	1.1225	2.2359	3.5567	4.7842	6.0865	2.0326		2.5202	2.5202	3.8282	3.8282	4.9399	4.9399	6.9615	6.2890	6.2890
H8	2.1316	1.1100	2.1935	2.8193	4.2491	3.1204	2.5202		1.7642	3.0984	2.5465	2.5917	3.1378	4.9376	4.8096	4.4701
H9	2.1316	1.1100	2.1935	2.8193	4.2491	3.1204	2.5202	1.7642		2.5465	3.0984	3.1378	2.5917	4.9376	4.4701	4.8096
H10	2.7818	2.1624	1.1070	2.1760	2.7887	2.7778	3.8282	3.0984	2.5465		1.7659	3.0897	2.5327	3.8055	2.5988	3.1475
H11	2.7818	2.1624	1.1070	2.1760	2.7887	2.7778	3.8282	2.5465	3.0984	1.7659		2.5327	3.0897	3.8055	3.1475	2.5988
H12	4.2049	2.7840	2.1705	1.1087	2.1733	4.8013	4.9399	2.5917	3.1378	3.0897	2.5327		1.7735	2.5193	3.0997	2.5379
H13	4.2049	2.7840	2.1705	1.1087	2.1733	4.8013	4.9399	3.1378	2.5917	2.5327	3.0897	1.7735		2.5193	2.5379	3.0997
H14	6.0441	4.7415	3.5164	2.1940	1.1048	6.3164	6.9615	4.9376	4.9376	3.8055	3.8055	2.5193	2.5193		1.7877	1.7877
H15	5.2655	4.2429	2.8177	2.1881	1.1061	5.2836	6.2890	4.8096	4.4701	2.5988	3.1475	3.0997	2.5379	1.7877		1.7857
H16	5.2655	4.2429	2.8177	2.1881	1.1061	5.2836	6.2890	4.4701	4.8096	3.1475	2.5988	2.5379	3.0997	1.7877	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.756	C1	C2	H8	107.334
C1	C2	H9	107.334	C2	C1	O6	124.407
C2	C1	H7	114.836	C2	C3	C4	112.867
C2	C3	H10	109.085	C2	C3	H11	109.085
C3	C2	H8	111.349	C3	C2	H9	111.349
C3	C4	C5	112.569	C3	C4	H12	109.352
C3	C4	H13	109.352	C4	C3	H10	109.876
C4	C3	H11	109.876	C4	C5	H14	111.434
C4	C5	H15	110.887	C4	C5	H16	110.887
C5	C4	H12	109.575	C5	C4	H13	109.575
O6	C1	H7	120.757	H8	C2	H9	105.250
H10	C3	H11	105.803	H12	C4	H13	106.217
H14	C5	H15	107.914	H14	C5	H16	107.914
H15	C5	H16	107.651

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)