CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-271.655612
Energy at 298.15K	-271.669101
Nuclear repulsion energy	251.424799

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3622	3466	3.58
2	A	3159	3022	25.87
3	A	3141	3005	60.84
4	A	3140	3004	45.07
5	A	3136	3000	28.02
6	A	3113	2978	31.46
7	A	3083	2950	6.10
8	A	3056	2924	48.02
9	A	3055	2923	15.95
10	A	3055	2923	20.50
11	A	3041	2910	15.53
12	A	3008	2878	44.14
13	A	1583	1515	6.49
14	A	1574	1506	3.25
15	A	1573	1505	8.16
16	A	1570	1502	4.16
17	A	1569	1501	0.59
18	A	1558	1491	0.78
19	A	1485	1421	2.93
20	A	1479	1415	4.16
21	A	1461	1398	20.64
22	A	1440	1377	7.35
23	A	1416	1355	4.41
24	A	1370	1310	0.24
25	A	1359	1300	4.90
26	A	1330	1272	3.53
27	A	1290	1235	13.61
28	A	1233	1180	22.34
29	A	1166	1115	12.63
30	A	1130	1081	36.95
31	A	1109	1061	6.73
32	A	1056	1010	0.90
33	A	1046	1000	3.08
34	A	972	930	9.91
35	A	919	880	16.54
36	A	915	876	27.73
37	A	849	812	2.93
38	A	772	739	2.41
39	A	492	470	11.92
40	A	455	436	0.67
41	A	410	392	11.43
42	A	327	313	0.66
43	A	307	293	163.60
44	A	265	254	0.15
45	A	244	233	0.23
46	A	187	179	2.67
47	A	109	104	0.04
48	A	74	71	0.94

Unscaled Zero Point Vibrational Energy (zpe) 36850.7 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 35258.8 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 MP2/6-31G

A	B	C
0.22626	0.05635	0.04849

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

Geometric Data calculated at MP2/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.544	1.313	0.212
H2	-0.872	2.124	-0.099
H3	-2.554	1.555	-0.154
H4	-1.571	1.271	1.309
O5	-2.010	-1.116	0.090
H6	-2.916	-0.912	-0.224
C7	-1.078	-0.044	-0.340
H8	-1.058	-0.007	-1.445
C9	0.297	-0.495	0.171
H10	0.264	-0.521	1.273
C11	2.844	-0.164	0.149
H12	3.667	0.478	-0.195
H13	2.893	-0.224	1.246
H14	3.007	-1.174	-0.253
C15	1.474	0.390	-0.305
H16	1.452	0.460	-1.406
H17	1.351	1.415	0.079
H18	0.453	-1.531	-0.169

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0983	1.1006	1.0985	2.4764	2.6502	1.5377	2.1738	2.5810	2.7852	4.6303	5.2925	4.8083	5.2069	3.1977	3.5103	2.9000	3.4955
H2	1.0983		1.7764	1.7889	3.4396	3.6624	2.1919	2.5281	2.8814	3.1890	4.3712	4.8287	4.6369	5.0942	2.9247	3.1435	2.3405	3.8883
H3	1.1006	1.7764		1.7850	2.7363	2.4937	2.1837	2.5191	3.5263	3.7789	5.6727	6.3127	5.8983	6.1947	4.1951	4.3375	3.9143	4.3078
H4	1.0985	1.7889	1.7850		2.7156	2.9874	2.1663	3.0794	2.8111	2.5645	4.7847	5.5063	4.7079	5.4196	3.5568	4.1434	3.1739	3.7586
O5	2.4764	3.4396	2.7363	2.7156		0.9813	1.4839	2.1196	2.3905	2.6309	4.9465	5.9028	5.1157	5.0286	3.8153	4.0872	4.2073	2.5107
H6	2.6502	3.6624	2.4937	2.9874	0.9813		2.0361	2.4006	3.2648	3.5368	5.8208	6.7282	6.0323	5.9292	4.5795	4.7288	4.8701	3.4262
C7	1.5377	2.1919	2.1837	2.1663	1.4839	2.0361		1.1055	1.5352	2.1518	3.9543	4.7754	4.2802	4.2391	2.5885	2.7913	2.8646	2.1406
H8	2.1738	2.5281	2.5191	3.0794	2.1196	2.4006	1.1055		2.1650	3.0655	4.2178	4.9108	4.7853	4.3934	2.8043	2.5532	3.1854	2.4960
C9	2.5810	2.8814	3.5263	2.8111	2.3905	3.2648	1.5352	2.1650		1.1022	2.5682	3.5261	2.8226	2.8254	1.5470	2.1756	2.1834	1.1010
H10	2.7852	3.1890	3.7789	2.5645	2.6309	3.5368	2.1518	3.0655	1.1022		2.8367	3.8382	2.6462	3.2061	2.1869	3.0902	2.5210	1.7704
C11	4.6303	4.3712	5.6727	4.7847	4.9465	5.8208	3.9543	4.2178	2.5682	2.8367		1.0990	1.0997	1.0996	1.5463	2.1783	2.1739	2.7723
H12	5.2925	4.8287	6.3127	5.5063	5.9028	6.7282	4.7754	4.9108	3.5261	3.8382	1.0990		1.7801	1.7804	2.1974	2.5238	2.5124	3.7899
H13	4.8083	4.6369	5.8983	4.7079	5.1157	6.0323	4.2802	4.7853	2.8226	2.6462	1.0997	1.7801		1.7788	2.1905	3.0949	2.5350	3.1089
H14	5.2069	5.0942	6.1947	5.4196	5.0286	5.9292	4.2391	4.3934	2.8254	3.2061	1.0996	1.7804	1.7788		2.1907	2.5329	3.0910	2.5799
C15	3.1977	2.9247	4.1951	3.5568	3.8153	4.5795	2.5885	2.8043	1.5470	2.1869	1.5463	2.1974	2.1905	2.1907		1.1033	1.1015	2.1787
H16	3.5103	3.1435	4.3375	4.1434	4.0872	4.7288	2.7913	2.5532	2.1756	3.0902	2.1783	2.5238	3.0949	2.5329	1.1033		1.7683	2.5473
H17	2.9000	2.3405	3.9143	3.1739	4.2073	4.8701	2.8646	3.1854	2.1834	2.5210	2.1739	2.5124	2.5350	3.0910	1.1015	1.7683		3.0892
H18	3.4955	3.8883	4.3078	3.7586	2.5107	3.4262	2.1406	2.4960	1.1010	1.7704	2.7723	3.7899	3.1089	2.5799	2.1787	2.5473	3.0892

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	110.066	C1	C7	H8	109.568
C1	C7	C9	114.261	H2	C1	H3	107.773
H2	C1	H4	109.043	H2	C1	C7	111.415
H3	C1	H4	108.521	H3	C1	C7	110.632
H4	C1	C7	109.389	O5	C7	H8	109.009
O5	C7	C9	104.695	H6	O5	C7	109.676
C7	C9	H10	108.228	C7	C9	C15	114.239
C7	C9	H18	107.436	H8	C7	C9	109.054
C9	C15	C11	112.246	C9	C15	H16	109.202
C9	C15	H17	109.905	H10	C9	C15	110.138
H10	C9	H18	106.940	C11	C15	H16	109.463
C11	C15	H17	109.224	H12	C11	H13	108.120
H12	C11	H14	108.151	H12	C11	C15	111.216
H13	C11	H14	107.964	H13	C11	C15	110.628
H14	C11	C15	110.646	C15	C9	H18	109.575
H16	C15	H17	106.641

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (2-Pentanol)

using model chemistry: MP2/6-31G

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 (2-Pentanol)

using model chemistry: MP2/6-31G

States and conformations

All results from a given calculation for C₅H₁₂O (2-Pentanol)