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	hartrees
Energy at 0K	-269.043696
Energy at 298.15K	-269.054717
Nuclear repulsion energy	230.221254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	2981	33.69
2	A'	3146	2940	21.08
3	A'	3125	2920	7.43
4	A'	3120	2915	34.82
5	A'	3115	2911	9.36
6	A'	3039	2840	125.52
7	A'	1802	1684	70.01
8	A'	1627	1521	7.43
9	A'	1615	1509	2.70
10	A'	1605	1500	1.21
11	A'	1577	1474	14.99
12	A'	1524	1424	4.31
13	A'	1504	1405	6.65
14	A'	1472	1375	0.56
15	A'	1444	1349	10.13
16	A'	1367	1278	16.36
17	A'	1187	1109	15.98
18	A'	1091	1020	2.72
19	A'	1051	982	2.10
20	A'	952	889	0.41
21	A'	916	856	9.87
22	A'	716	669	13.48
23	A'	414	387	2.36
24	A'	311	291	5.39
25	A'	150	140	5.38
26	A"	3196	2987	71.00
27	A"	3184	2975	0.00
28	A"	3148	2941	1.79
29	A"	3143	2937	7.07
30	A"	1623	1517	7.40
31	A"	1420	1326	0.14
32	A"	1404	1312	0.03
33	A"	1328	1241	0.04
34	A"	1240	1159	0.25
35	A"	1056	987	0.90
36	A"	923	863	0.39
37	A"	794	742	1.06
38	A"	728	680	5.86
39	A"	255	238	0.01
40	A"	191	179	1.58
41	A"	116	108	1.48
42	A"	72	67	1.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.793	-2.078	0.000
C2	-0.411	-1.154	0.000
C3	0.000	0.329	0.000
C4	-1.217	1.278	0.000
C5	-0.785	2.762	0.000
O6	1.957	-1.688	0.000
H7	0.552	-3.149	0.000
H8	-1.022	-1.386	0.879
H9	-1.022	-1.386	-0.879
H10	0.620	0.527	-0.876
H11	0.620	0.527	0.876
H12	-1.833	1.077	0.881
H13	-1.833	1.077	-0.881
H14	-1.653	3.423	0.000
H15	-0.184	2.983	-0.885
H16	-0.184	2.983	0.885

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5173	2.5335	3.9116	5.0906	1.2271	1.0983	2.1322	2.1322	2.7533	2.7533	4.1978	4.1978	6.0203	5.2293	5.2293
C2	1.5173		1.5387	2.5625	3.9344	2.4269	2.2151	1.0955	1.0955	2.1582	2.1582	2.7884	2.7884	4.7432	4.2368	4.2368
C3	2.5335	1.5387		1.5434	2.5571	2.8096	3.5212	2.1813	2.1813	1.0919	1.0919	2.1668	2.1668	3.5086	2.8039	2.8039
C4	3.9116	2.5625	1.5434		1.5457	4.3436	4.7676	2.8124	2.8124	2.1697	2.1697	1.0936	1.0936	2.1891	2.1806	2.1806
C5	5.0906	3.9344	2.5571	1.5457		5.2267	6.0607	4.2473	4.2473	2.7821	2.7821	2.1717	2.1717	1.0914	1.0919	1.0919
O6	1.2271	2.4269	2.8096	4.3436	5.2267		2.0270	3.1206	3.1206	2.7308	2.7308	4.7728	4.7728	6.2573	5.2134	5.2134
H7	1.0983	2.2151	3.5212	4.7676	6.0607	2.0270		2.5217	2.5217	3.7795	3.7795	4.9317	4.9317	6.9325	6.2391	6.2391
H8	2.1322	1.0955	2.1813	2.8124	4.2473	3.1206	2.5217		1.7577	3.0724	2.5216	2.5929	3.1335	4.9297	4.7857	4.4489
H9	2.1322	1.0955	2.1813	2.8124	4.2473	3.1206	2.5217	1.7577		2.5216	3.0724	3.1335	2.5929	4.9297	4.4489	4.7857
H10	2.7533	2.1582	1.0919	2.1697	2.7821	2.7308	3.7795	3.0724	2.5216		1.7528	3.0674	2.5144	3.7852	2.5845	3.1275
H11	2.7533	2.1582	1.0919	2.1697	2.7821	2.7308	3.7795	2.5216	3.0724	1.7528		2.5144	3.0674	3.7852	3.1275	2.5845
H12	4.1978	2.7884	2.1668	1.0936	2.1717	4.7728	4.9317	2.5929	3.1335	3.0674	2.5144		1.7612	2.5129	3.0773	2.5206
H13	4.1978	2.7884	2.1668	1.0936	2.1717	4.7728	4.9317	3.1335	2.5929	2.5144	3.0674	1.7612		2.5129	2.5206	3.0773
H14	6.0203	4.7432	3.5086	2.1891	1.0914	6.2573	6.9325	4.9297	4.9297	3.7852	3.7852	2.5129	2.5129		1.7707	1.7707
H15	5.2293	4.2368	2.8039	2.1806	1.0919	5.2134	6.2391	4.7857	4.4489	2.5845	3.1275	3.0773	2.5206	1.7707		1.7693
H16	5.2293	4.2368	2.8039	2.1806	1.0919	5.2134	6.2391	4.4489	4.7857	3.1275	2.5845	2.5206	3.0773	1.7707	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.995	C1	C2	H8	108.306
C1	C2	H9	108.306	C2	C1	O6	123.994
C2	C1	H7	114.805	C2	C3	C4	112.486
C2	C3	H10	109.065	C2	C3	H11	109.065
C3	C2	H8	110.677	C3	C2	H9	110.677
C3	C4	C5	111.745	C3	C4	H12	109.324
C3	C4	H13	109.324	C4	C3	H10	109.648
C4	C3	H11	109.648	C4	C5	H14	111.042
C4	C5	H15	110.348	C4	C5	H16	110.348
C5	C4	H12	109.540	C5	C4	H13	109.540
O6	C1	H7	121.201	H8	C2	H9	106.689
H10	C3	H11	106.759	H12	C4	H13	107.260
H14	C5	H15	108.392	H14	C5	H16	108.392
H15	C5	H16	108.235

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: CISD/3-21G*

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: CISD/3-21G*

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)