CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-273.016540
Energy at 298.15K	-273.029742
HF Energy	-273.016540
Nuclear repulsion energy	243.875774

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3801	3668	12.82
2	A'	3099	2991	43.87
3	A'	3028	2922	60.69
4	A'	3024	2918	35.30
5	A'	3015	2910	24.37
6	A'	3000	2895	17.23
7	A'	2954	2850	56.30
8	A'	1536	1482	2.24
9	A'	1522	1469	2.30
10	A'	1511	1458	0.29
11	A'	1500	1447	0.52
12	A'	1495	1443	0.08
13	A'	1457	1406	9.44
14	A'	1415	1365	0.91
15	A'	1397	1348	0.16
16	A'	1354	1307	11.72
17	A'	1291	1246	18.62
18	A'	1231	1188	28.10
19	A'	1122	1082	2.03
20	A'	1070	1033	0.08
21	A'	1062	1025	88.34
22	A'	1035	999	2.53
23	A'	998	963	12.81
24	A'	894	863	3.45
25	A'	479	463	11.12
26	A'	354	341	0.06
27	A'	300	290	3.84
28	A'	127	123	1.23
29	A"	3094	2986	76.50
30	A"	3075	2968	61.42
31	A"	3052	2945	9.46
32	A"	3026	2920	2.72
33	A"	2980	2876	57.78
34	A"	1512	1459	4.74
35	A"	1334	1287	0.49
36	A"	1319	1273	0.93
37	A"	1296	1251	0.04
38	A"	1236	1193	0.22
39	A"	1189	1147	1.20
40	A"	978	944	0.97
41	A"	850	820	0.01
42	A"	762	735	0.29
43	A"	726	701	2.85
44	A"	274	264	102.41
45	A"	242	233	0.67
46	A"	145	140	1.38
47	A"	98	95	3.37
48	A"	72	70	1.05

Unscaled Zero Point Vibrational Energy (zpe) 36164.5 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34898.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at TPSSh/6-31G(2df,p)

A	B	C
0.52478	0.03791	0.03656

See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.308	-2.801	0.000
H2	2.201	-3.164	0.000
C3	1.422	-1.382	0.000
H4	1.972	-1.028	0.888
H5	1.972	-1.028	-0.888
C6	0.013	-0.805	0.000
H7	-0.519	-1.187	-0.880
H8	-0.519	-1.187	0.880
C9	0.000	0.727	0.000
H10	0.546	1.100	0.878
H11	0.546	1.100	-0.878
C12	-1.417	1.314	0.000
H13	-1.962	0.942	0.878
H14	-1.962	0.942	-0.878
C15	-1.428	2.845	0.000
H16	-0.917	3.244	0.884
H17	-0.917	3.244	-0.884
H18	-2.450	3.237	0.000

Atom - Atom Distances (Å)

	O1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
O1		0.9642	1.4238	2.0916	2.0916	2.3793	2.5918	2.5918	3.7627	4.0707	4.0707	4.9354	5.0469	5.0469	6.2744	6.5019	6.5019	7.1121
H2	0.9642		1.9449	2.3249	2.3249	3.2177	3.4761	3.4761	4.4706	4.6578	4.6578	5.7570	5.9127	5.9127	7.0204	7.1811	7.1811	7.9127
C3	1.4238	1.9449		1.1027	1.1027	1.5228	2.1408	2.1408	2.5438	2.7749	2.7749	3.9153	4.1981	4.1981	5.0986	5.2587	5.2587	6.0277
H4	2.0916	2.3249	1.1027		1.7759	2.1622	3.0591	2.4967	2.7851	2.5616	3.1116	4.2139	4.3994	4.7405	5.2298	5.1570	5.4530	6.2077
H5	2.0916	2.3249	1.1027	1.7759		2.1622	2.4967	3.0591	2.7851	3.1116	2.5616	4.2139	4.7405	4.3994	5.2298	5.4530	5.1570	6.2077
C6	2.3793	3.2177	1.5228	2.1622	2.1622		1.0973	1.0973	1.5318	2.1641	2.1641	2.5563	2.7789	2.7789	3.9244	4.2472	4.2472	4.7334
H7	2.5918	3.4761	2.1408	3.0591	2.4967	1.0973		1.7594	2.1697	3.0753	2.5231	2.7992	3.1149	2.5717	4.2263	4.7858	4.4489	4.9067
H8	2.5918	3.4761	2.1408	2.4967	3.0591	1.0973	1.7594		2.1697	2.5231	3.0753	2.7992	2.5717	3.1149	4.2263	4.4489	4.7858	4.9067
C9	3.7627	4.4706	2.5438	2.7851	2.7851	1.5318	2.1697	2.1697		1.0995	1.0995	1.5335	2.1597	2.1597	2.5548	2.8210	2.8210	3.5078
H10	4.0707	4.6578	2.7749	2.5616	3.1116	2.1641	3.0753	2.5231	1.0995		1.7570	2.1607	2.5124	3.0653	2.7775	2.5955	3.1375	3.7837
H11	4.0707	4.6578	2.7749	3.1116	2.5616	2.1641	2.5231	3.0753	1.0995	1.7570		2.1607	3.0653	2.5124	2.7775	3.1375	2.5955	3.7837
C12	4.9354	5.7570	3.9153	4.2139	4.2139	2.5563	2.7992	2.7992	1.5335	2.1607	2.1607		1.0981	1.0981	1.5313	2.1806	2.1806	2.1831
H13	5.0469	5.9127	4.1981	4.3994	4.7405	2.7789	3.1149	2.5717	2.1597	2.5124	3.0653	1.0981		1.7554	2.1629	2.5277	3.0812	2.5051
H14	5.0469	5.9127	4.1981	4.7405	4.3994	2.7789	2.5717	3.1149	2.1597	3.0653	2.5124	1.0981	1.7554		2.1629	3.0812	2.5277	2.5051
C15	6.2744	7.0204	5.0986	5.2298	5.2298	3.9244	4.2263	4.2263	2.5548	2.7775	2.7775	1.5313	2.1629	2.1629		1.0961	1.0961	1.0949
H16	6.5019	7.1811	5.2587	5.1570	5.4530	4.2472	4.7858	4.4489	2.8210	2.5955	3.1375	2.1806	2.5277	3.0812	1.0961		1.7685	1.7701
H17	6.5019	7.1811	5.2587	5.4530	5.1570	4.2472	4.4489	4.7858	2.8210	3.1375	2.5955	2.1806	3.0812	2.5277	1.0961	1.7685		1.7701
H18	7.1121	7.9127	6.0277	6.2077	6.2077	4.7334	4.9067	4.9067	3.5078	3.7837	3.7837	2.1831	2.5051	2.5051	1.0949	1.7701	1.7701

picture of 1-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	111.117	O1	C3	H5	111.117
O1	C3	C6	107.653	H2	O1	C3	107.500
C3	C6	H7	108.492	C3	C6	H8	108.492
C3	C6	C9	112.774	H4	C3	H5	107.267
H4	C3	C6	109.847	H5	C3	C6	109.847
C6	C9	H10	109.568	C6	C9	H11	109.568
C6	C9	C12	113.015	H7	C6	H8	106.591
H7	C6	C9	110.140	H8	C6	C9	110.140
C9	C12	H13	109.192	C9	C12	H14	109.192
C9	C12	C15	112.939	H10	C9	H11	106.071
H10	C9	C12	109.191	H11	C9	C12	109.191
C12	C15	H16	111.101	C12	C15	H17	111.101
C12	C15	H18	111.370	H13	C12	H14	106.124
H13	C12	C15	109.582	H14	C12	C15	109.582
H16	C15	H17	107.545	H16	C15	H18	107.775
H17	C15	H18	107.775

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (1-Pentanol)

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 C5H12O (1-Pentanol)

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

States and conformations

All results from a given calculation for C₅H₁₂O (1-Pentanol)