CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-272.131585
Energy at 298.15K	-272.145124
HF Energy	-271.236900
Nuclear repulsion energy	255.126989

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3832	3641	11.42
2	A	3177	3019	21.93
3	A	3164	3007	48.40
4	A	3162	3005	39.70
5	A	3153	2996	29.80
6	A	3136	2980	28.05
7	A	3115	2960	0.24
8	A	3076	2923	59.57
9	A	3073	2920	16.89
10	A	3070	2917	17.95
11	A	3067	2915	2.61
12	A	3021	2871	49.37
13	A	1548	1471	10.54
14	A	1542	1465	3.49
15	A	1540	1463	13.84
16	A	1536	1460	1.53
17	A	1532	1456	3.37
18	A	1520	1444	1.24
19	A	1462	1389	16.58
20	A	1448	1376	12.95
21	A	1444	1372	19.82
22	A	1418	1348	10.58
23	A	1403	1333	1.85
24	A	1357	1290	1.32
25	A	1330	1264	27.72
26	A	1315	1249	2.67
27	A	1270	1206	15.47
28	A	1212	1152	14.19
29	A	1172	1114	29.75
30	A	1132	1076	33.35
31	A	1120	1064	17.08
32	A	1075	1022	3.56
33	A	1028	977	3.74
34	A	990	941	9.03
35	A	936	890	20.41
36	A	893	848	0.76
37	A	857	815	0.14
38	A	753	716	3.34
39	A	500	476	10.95
40	A	460	437	1.54
41	A	424	403	11.87
42	A	329	313	0.32
43	A	310	295	126.62
44	A	269	256	4.93
45	A	250	238	2.61
46	A	188	178	1.90
47	A	112	106	0.07
48	A	79	76	0.77

Unscaled Zero Point Vibrational Energy (zpe) 36899.0 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 35065.1 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 MP2/6-311G*

A	B	C
0.23394	0.05820	0.04998

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

Geometric Data calculated at MP2/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.601	1.280	-0.207
H2	1.003	2.127	0.124
H3	2.625	1.455	0.135
H4	1.607	1.247	-1.299
O5	1.955	-1.116	-0.098
H6	2.840	-0.914	0.224
C7	1.087	-0.063	0.329
H8	1.077	-0.032	1.429
C9	-0.310	-0.475	-0.149
H10	-0.288	-0.543	-1.242
C11	-2.836	-0.150	-0.158
H12	-3.666	0.480	0.170
H13	-2.869	-0.217	-1.247
H14	-2.991	-1.152	0.248
C15	-1.481	0.416	0.302
H16	-1.478	0.490	1.395
H17	-1.377	1.423	-0.100
H18	-0.490	-1.484	0.237

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0884	1.0945	1.0925	2.4238	2.5557	1.5345	2.1612	2.5952	2.8212	4.6612	5.3403	4.8268	5.2158	3.2405	3.5590	2.9833	3.4935
H2	1.0884		1.7564	1.7785	3.3867	3.5539	2.2013	2.5241	2.9271	3.2643	4.4714	4.9505	4.7284	5.1687	3.0208	3.2324	2.4916	3.9085
H3	1.0945	1.7564		1.7709	2.6671	2.3802	2.1707	2.5068	3.5252	3.7917	5.6996	6.3667	5.9071	6.1933	4.2391	4.3995	4.0098	4.2843
H4	1.0925	1.7785	1.7709		2.6729	2.9165	2.1532	3.0590	2.8221	2.6072	4.7951	5.5275	4.7096	5.4123	3.5764	4.1651	3.2213	3.7701
O5	2.4238	3.3867	2.6671	2.6729		0.9630	1.4296	2.0677	2.3551	2.5826	4.8875	5.8496	5.0399	4.9584	3.7833	4.0731	4.1895	2.4955
H6	2.5557	3.5539	2.3802	2.9165	0.9630		1.9515	2.3099	3.2028	3.4745	5.7395	6.6540	5.9365	5.8359	4.5216	4.6885	4.8324	3.3787
C7	1.5345	2.2013	2.1707	2.1532	1.4296	1.9515		1.1007	1.5330	2.1417	3.9532	4.7863	4.2606	4.2212	2.6121	2.8317	2.9094	2.1241
H8	2.1612	2.5241	2.5068	3.0590	2.0677	2.3099	1.1007		2.1477	3.0429	4.2239	4.9343	4.7716	4.3816	2.8310	2.6078	3.2374	2.4462
C9	2.5952	2.9271	3.5252	2.8221	2.3551	3.2028	1.5330	2.1477		1.0952	2.5459	3.5035	2.7959	2.7931	1.5388	2.1629	2.1781	1.0950
H10	2.8212	3.2643	3.7917	2.6072	2.5826	3.4745	2.1417	3.0429	1.0952		2.7966	3.8016	2.6013	3.1464	2.1743	3.0719	2.5212	1.7649
C11	4.6612	4.4714	5.6996	4.7951	4.8875	5.7395	3.9532	4.2239	2.5459	2.7966		1.0929	1.0923	1.0926	1.5386	2.1598	2.1460	2.7269
H12	5.3403	4.9505	6.3667	5.5275	5.8496	6.6540	4.7863	4.9343	3.5035	3.8016	1.0929		1.7693	1.7686	2.1901	2.5082	2.4900	3.7349
H13	4.8268	4.7284	5.9071	4.7096	5.0399	5.9365	4.2606	4.7716	2.7959	2.6013	1.0923	1.7693		1.7686	2.1745	3.0688	2.4962	3.0769
H14	5.2158	5.1687	6.1933	5.4123	4.9584	5.8359	4.2212	4.3816	2.7931	3.1464	1.0926	1.7686	1.7686		2.1779	2.5102	3.0592	2.5227
C15	3.2405	3.0208	4.2391	3.5764	3.7833	4.5216	2.6121	2.8310	1.5388	2.1743	1.5386	2.1901	2.1745	2.1779		1.0954	1.0894	2.1437
H16	3.5590	3.2324	4.3995	4.1651	4.0731	4.6885	2.8317	2.6078	2.1629	3.0719	2.1598	2.5082	3.0688	2.5102	1.0954		1.7656	2.4920
H17	2.9833	2.4916	4.0098	3.2213	4.1895	4.8324	2.9094	3.2374	2.1781	2.5212	2.1460	2.4900	2.4962	3.0592	1.0894	1.7656		3.0580
H18	3.4935	3.9085	4.2843	3.7701	2.4955	3.3787	2.1241	2.4462	1.0950	1.7649	2.7269	3.7349	3.0769	2.5227	2.1437	2.4920	3.0580

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	109.669	C1	C7	H8	109.084
C1	C7	C9	115.568	H2	C1	H3	107.149
H2	C1	H4	109.271	H2	C1	C7	113.030
H3	C1	H4	108.140	H3	C1	C7	110.192
H4	C1	C7	108.938	O5	C7	H8	108.912
O5	C7	C9	105.253	H6	O5	C7	107.704
C7	C9	H10	107.994	C7	C9	C15	116.496
C7	C9	H18	106.670	H8	C7	C9	108.149
C9	C15	C11	111.643	C9	C15	H16	109.227
C9	C15	H17	110.777	H10	C9	C15	110.135
H10	C9	H18	107.379	C11	C15	H16	109.003
C11	C15	H17	108.273	H12	C11	H13	108.127
H12	C11	H14	108.044	H12	C11	C15	111.546
H13	C11	H14	108.086	H13	C11	C15	110.334
H14	C11	C15	110.587	C15	C9	H18	107.771
H16	C15	H17	107.823

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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