CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

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

	hartrees
Energy at 0K	-273.020914
Energy at 298.15K	-273.034183
HF Energy	-273.020914
Nuclear repulsion energy	253.984636

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	3780	3648	6.70
2	A	3111	3002	33.79
3	A	3101	2992	41.22
4	A	3099	2990	67.08
5	A	3089	2981	36.37
6	A	3070	2963	33.66
7	A	3042	2935	2.95
8	A	3027	2921	44.34
9	A	3022	2917	28.64
10	A	3021	2916	38.46
11	A	3012	2907	7.28
12	A	2943	2840	56.44
13	A	1522	1468	2.64
14	A	1513	1460	4.33
15	A	1511	1458	1.63
16	A	1508	1455	4.09
17	A	1503	1451	1.17
18	A	1492	1439	0.37
19	A	1425	1375	20.00
20	A	1418	1368	3.20
21	A	1409	1360	9.44
22	A	1387	1339	8.08
23	A	1371	1323	2.74
24	A	1327	1280	0.49
25	A	1309	1263	18.56
26	A	1279	1235	4.26
27	A	1246	1203	15.25
28	A	1185	1144	12.21
29	A	1141	1101	24.56
30	A	1094	1055	42.33
31	A	1081	1043	8.43
32	A	1036	999	4.54
33	A	995	960	5.21
34	A	957	923	11.96
35	A	907	875	19.83
36	A	867	837	0.34
37	A	831	802	0.11
38	A	737	711	2.38
39	A	473	457	6.52
40	A	432	417	0.97
41	A	398	384	8.98
42	A	308	297	1.38
43	A	278	268	97.26
44	A	255	246	1.08
45	A	239	230	0.93
46	A	174	168	1.24
47	A	109	106	0.00
48	A	78	75	0.45

Unscaled Zero Point Vibrational Energy (zpe) 36054.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34792.4 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
0.23210	0.05733	0.04948

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.592	1.289	-0.208
H2	0.970	2.123	0.122
H3	2.612	1.484	0.143
H4	1.606	1.265	-1.302
O5	1.976	-1.111	-0.098
H6	2.858	-0.892	0.231
C7	1.092	-0.067	0.328
H8	1.076	-0.037	1.429
C9	-0.311	-0.486	-0.156
H10	-0.295	-0.542	-1.250
C11	-2.846	-0.145	-0.159
H12	-3.672	0.488	0.178
H13	-2.880	-0.197	-1.252
H14	-3.010	-1.154	0.232
C15	-1.482	0.404	0.311
H16	-1.479	0.463	1.406
H17	-1.367	1.419	-0.075
H18	-0.494	-1.499	0.219

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0916	1.0961	1.0943	2.4327	2.5595	1.5415	2.1687	2.6029	2.8279	4.6638	5.3382	4.8267	5.2287	3.2408	3.5663	2.9647	3.5079
H2	1.0916		1.7621	1.7797	3.3942	3.5592	2.2036	2.5271	2.9202	3.2532	4.4480	4.9217	4.7003	5.1570	3.0008	3.2255	2.4486	3.9084
H3	1.0961	1.7621		1.7737	2.6824	2.3902	2.1798	2.5153	3.5376	3.8070	5.7036	6.3622	5.9104	6.2108	4.2375	4.4017	3.9853	4.3070
H4	1.0943	1.7797	1.7737		2.6894	2.9274	2.1672	3.0717	2.8386	2.6234	4.8078	5.5365	4.7190	5.4329	3.5892	4.1828	3.2200	3.7901
O5	2.4327	3.3942	2.6824	2.6894		0.9662	1.4328	2.0728	2.3719	2.6098	4.9181	5.8765	5.0748	4.9973	3.7980	4.0842	4.1927	2.5201
H6	2.5595	3.5592	2.3902	2.9274	0.9662		1.9518	2.3117	3.2184	3.5012	5.7657	6.6743	5.9675	5.8740	4.5306	4.6937	4.8255	3.4063
C7	1.5415	2.2036	2.1798	2.1672	1.4328	1.9518		1.1018	1.5419	2.1537	3.9682	4.7981	4.2766	4.2444	2.6170	2.8380	2.9012	2.1392
H8	2.1687	2.5271	2.5153	3.0717	2.0728	2.3117	1.1018		2.1535	3.0518	4.2325	4.9377	4.7817	4.4020	2.8265	2.6038	3.2172	2.4633
C9	2.6029	2.9202	3.5376	2.8386	2.3719	3.2184	1.5419	2.1535		1.0960	2.5574	3.5149	2.8082	2.8072	1.5436	2.1691	2.1798	1.0955
H10	2.8279	3.2532	3.8070	2.6234	2.6098	3.5012	2.1537	3.0518	1.0960		2.8022	3.8082	2.6081	3.1531	2.1776	3.0768	2.5246	1.7648
C11	4.6638	4.4480	5.7036	4.8078	4.9181	5.7657	3.9682	4.2325	2.5574	2.8022		1.0943	1.0942	1.0946	1.5434	2.1650	2.1544	2.7403
H12	5.3382	4.9217	6.3622	5.5365	5.8765	6.6743	4.7981	4.9377	3.5149	3.8082	1.0943		1.7721	1.7716	2.1951	2.5128	2.4987	3.7488
H13	4.8267	4.7003	5.9104	4.7190	5.0748	5.9675	4.2766	4.7817	2.8082	2.6081	1.0942	1.7721		1.7706	2.1814	3.0759	2.5071	3.0914
H14	5.2287	5.1570	6.2108	5.4329	4.9973	5.8740	4.2444	4.4020	2.8072	3.1531	1.0946	1.7716	1.7706		2.1839	2.5177	3.0687	2.5401
C15	3.2408	3.0008	4.2375	3.5892	3.7980	4.5306	2.6170	2.8265	1.5436	2.1776	1.5434	2.1951	2.1814	2.1839		1.0963	1.0921	2.1473
H16	3.5663	3.2255	4.4017	4.1828	4.0842	4.6937	2.8380	2.6038	2.1691	3.0768	2.1650	2.5128	3.0759	2.5177	1.0963		1.7662	2.4968
H17	2.9647	2.4486	3.9853	3.2200	4.1927	4.8255	2.9012	3.2172	2.1798	2.5246	2.1544	2.4987	2.5071	3.0687	1.0921	1.7662		3.0607
H18	3.5079	3.9084	4.3070	3.7901	2.5201	3.4063	2.1392	2.4633	1.0955	1.7648	2.7403	3.7488	3.0914	2.5401	2.1473	2.4968	3.0607

picture of 2-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	O5	109.703	C1	C7	H8	109.132
C1	C7	C9	115.163	H2	C1	H3	107.306
H2	C1	H4	109.005	H2	C1	C7	112.499
H3	C1	H4	108.144	H3	C1	C7	110.327
H4	C1	C7	109.444	O5	C7	H8	109.035
O5	C7	C9	105.698	H6	O5	C7	107.291
C7	C9	H10	108.278	C7	C9	C15	116.023
C7	C9	H18	107.192	H8	C7	C9	107.934
C9	C15	C11	111.875	C9	C15	H16	109.333
C9	C15	H17	110.423	H10	C9	C15	110.014
H10	C9	H18	107.277	C11	C15	H16	109.026
C11	C15	H17	108.448	H12	C11	H13	108.134
H12	C11	H14	108.059	H12	C11	C15	111.511
H13	C11	H14	107.982	H13	C11	C15	110.427
H14	C11	C15	110.608	C15	C9	H18	107.695
H16	C15	H17	107.630

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for (2-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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