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	hartrees
Energy at 0K	-271.809553
Energy at 298.15K	-271.820227
HF Energy	-271.809553
Nuclear repulsion energy	230.464567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	2996	40.87
2	A'	3040	2934	35.92
3	A'	3030	2924	24.57
4	A'	3013	2907	30.20
5	A'	3000	2895	20.38
6	A'	2858	2758	168.80
7	A'	1810	1746	136.97
8	A'	1521	1467	3.21
9	A'	1505	1452	0.44
10	A'	1494	1441	1.22
11	A'	1456	1405	14.53
12	A'	1422	1372	11.96
13	A'	1417	1367	0.04
14	A'	1397	1348	3.16
15	A'	1361	1313	16.97
16	A'	1273	1228	1.49
17	A'	1132	1092	9.50
18	A'	1067	1030	0.96
19	A'	1033	997	2.71
20	A'	914	882	1.05
21	A'	883	853	13.59
22	A'	682	658	12.02
23	A'	384	370	1.55
24	A'	278	268	4.24
25	A'	129	124	4.52
26	A"	3101	2993	66.14
27	A"	3082	2974	23.54
28	A"	3041	2935	6.90
29	A"	3025	2919	10.38
30	A"	1510	1457	4.84
31	A"	1329	1283	0.22
32	A"	1309	1263	0.09
33	A"	1236	1193	0.01
34	A"	1157	1116	0.06
35	A"	968	934	0.80
36	A"	844	814	0.05
37	A"	735	709	1.85
38	A"	659	636	2.68
39	A"	233	225	0.00
40	A"	184	178	0.94
41	A"	109	105	1.01
42	A"	67	65	1.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.840	-2.063	0.000
C2	-0.359	-1.138	0.000
C3	0.000	0.349	0.000
C4	-1.235	1.259	0.000
C5	-0.872	2.749	0.000
O6	1.990	-1.697	0.000
H7	0.583	-3.148	0.000
H8	-0.976	-1.403	0.872
H9	-0.976	-1.403	-0.872
H10	0.624	0.566	-0.875
H11	0.624	0.566	0.875
H12	-1.854	1.034	0.878
H13	-1.854	1.034	-0.878
H14	-1.769	3.377	0.000
H15	-0.280	3.010	-0.884
H16	-0.280	3.010	0.884

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5143	2.5542	3.9173	5.1078	1.2064	1.1154	2.1203	2.1203	2.7795	2.7795	4.1978	4.1978	6.0334	5.2699	5.2699
C2	1.5143		1.5301	2.5528	3.9213	2.4144	2.2198	1.1006	1.1006	2.1535	2.1535	2.7793	2.7793	4.7304	4.2423	4.2423
C3	2.5542	1.5301		1.5343	2.5538	2.8541	3.5457	2.1869	2.1869	1.0962	1.0962	2.1631	2.1631	3.5069	2.8180	2.8180
C4	3.9173	2.5528	1.5343		1.5334	4.3750	4.7680	2.8134	2.8134	2.1682	2.1682	1.0981	1.0981	2.1839	2.1814	2.1814
C5	5.1078	3.9213	2.5538	1.5334		5.2878	6.0745	4.2439	4.2439	2.7872	2.7872	2.1633	2.1633	1.0948	1.0956	1.0956
O6	1.2064	2.4144	2.8541	4.3750	5.2878		2.0212	3.1054	3.1054	2.7847	2.7847	4.7965	4.7965	6.3147	5.3000	5.3000
H7	1.1154	2.2198	3.5457	4.7680	6.0745	2.0212		2.4977	2.4977	3.8166	3.8166	4.9194	4.9194	6.9363	6.2811	6.2811
H8	2.1203	1.1006	2.1869	2.8134	4.2439	3.1054	2.4977		1.7443	3.0805	2.5372	2.5899	3.1258	4.9230	4.8002	4.4673
H9	2.1203	1.1006	2.1869	2.8134	4.2439	3.1054	2.4977	1.7443		2.5372	3.0805	3.1258	2.5899	4.9230	4.4673	4.8002
H10	2.7795	2.1535	1.0962	2.1682	2.7872	2.7847	3.8166	3.0805	2.5372		1.7496	3.0714	2.5220	3.7936	2.6054	3.1436
H11	2.7795	2.1535	1.0962	2.1682	2.7872	2.7847	3.8166	2.5372	3.0805	1.7496		2.5220	3.0714	3.7936	3.1436	2.6054
H12	4.1978	2.7793	2.1631	1.0981	2.1633	4.7965	4.9194	2.5899	3.1258	3.0714	2.5220		1.7563	2.5040	3.0808	2.5269
H13	4.1978	2.7793	2.1631	1.0981	2.1633	4.7965	4.9194	3.1258	2.5899	2.5220	3.0714	1.7563		2.5040	2.5269	3.0808
H14	6.0334	4.7304	3.5069	2.1839	1.0948	6.3147	6.9363	4.9230	4.9230	3.7936	3.7936	2.5040	2.5040		1.7703	1.7703
H15	5.2699	4.2423	2.8180	2.1814	1.0956	5.3000	6.2811	4.8002	4.4673	2.6054	3.1436	3.0808	2.5269	1.7703		1.7685
H16	5.2699	4.2423	2.8180	2.1814	1.0956	5.3000	6.2811	4.4673	4.8002	3.1436	2.6054	2.5269	3.0808	1.7703	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.059	C1	C2	H8	107.296
C1	C2	H9	107.296	C2	C1	O6	124.712
C2	C1	H7	114.300	C2	C3	C4	112.821
C2	C3	H10	109.044	C2	C3	H11	109.044
C3	C2	H8	111.414	C3	C2	H9	111.414
C3	C4	C5	112.704	C3	C4	H12	109.393
C3	C4	H13	109.393	C4	C3	H10	109.904
C4	C3	H11	109.904	C4	C5	H14	111.293
C4	C5	H15	111.043	C4	C5	H16	111.043
C5	C4	H12	109.472	C5	C4	H13	109.472
O6	C1	H7	120.988	H8	C2	H9	104.830
H10	C3	H11	105.883	H12	C4	H13	106.197
H14	C5	H15	107.839	H14	C5	H16	107.839
H15	C5	H16	107.621

All results from a given calculation for C₅H₁₀O (Pentanal)

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₀O (Pentanal)