CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-272.830804
Energy at 298.15K	-272.844043
Nuclear repulsion energy	251.447493

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3607	3613	3.22
2	A	3025	3029	32.54
3	A	3015	3020	39.06
4	A	3010	3015	68.06
5	A	3004	3008	34.46
6	A	2981	2986	36.74
7	A	2954	2958	5.00
8	A	2946	2951	40.54
9	A	2942	2946	22.14
10	A	2938	2943	45.59
11	A	2927	2932	10.64
12	A	2843	2847	64.61
13	A	1446	1448	2.32
14	A	1433	1436	1.75
15	A	1432	1434	3.39
16	A	1429	1432	5.35
17	A	1426	1428	2.36
18	A	1417	1419	0.95
19	A	1368	1370	20.41
20	A	1361	1363	2.09
21	A	1352	1354	10.46
22	A	1337	1339	5.31
23	A	1317	1319	4.60
24	A	1280	1283	0.58
25	A	1269	1271	14.99
26	A	1238	1240	8.18
27	A	1203	1205	16.83
28	A	1143	1144	10.83
29	A	1097	1099	13.15
30	A	1061	1063	35.55
31	A	1045	1047	13.86
32	A	1001	1002	6.76
33	A	970	972	5.79
34	A	923	924	10.97
35	A	880	882	26.77
36	A	852	853	0.25
37	A	810	811	0.21
38	A	736	737	2.47
39	A	476	477	6.20
40	A	433	434	1.29
41	A	397	397	8.18
42	A	310	311	11.45
43	A	301	302	83.99
44	A	261	261	0.04
45	A	244	244	0.10
46	A	177	177	1.24
47	A	109	110	0.01
48	A	78	78	0.34

Unscaled Zero Point Vibrational Energy (zpe) 34899.5 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 34955.3 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 BLYP/cc-pVDZ

A	B	C
0.22756	0.05618	0.04851

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.566	1.300	0.213
H2	-0.896	2.128	-0.100
H3	-2.582	1.540	-0.169
H4	-1.611	1.279	1.321
O5	-1.990	-1.119	0.081
H6	-2.888	-0.857	-0.209
C7	-1.090	-0.061	-0.330
H8	-1.053	-0.007	-1.448
C9	0.300	-0.487	0.180
H10	0.279	-0.496	1.293
C11	2.847	-0.143	0.155
H12	3.675	0.491	-0.220
H13	2.909	-0.156	1.264
H14	3.029	-1.180	-0.198
C15	1.476	0.377	-0.323
H16	1.461	0.409	-1.435
H17	1.347	1.428	0.016
H18	0.453	-1.542	-0.135

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.1095	1.1113	1.1097	2.4591	2.5648	1.5401	2.1746	2.5838	2.7921	4.6428	5.3208	4.8216	5.2379	3.2231	3.5595	2.9225	3.5028
H2	1.1095		1.7861	1.8028	3.4304	3.5899	2.2089	2.5297	2.8888	3.1941	4.3852	4.8570	4.6425	5.1343	2.9563	3.2082	2.3527	3.9094
H3	1.1113	1.7861		1.7970	2.7357	2.4174	2.1940	2.5235	3.5407	3.8035	5.6926	6.3446	5.9224	6.2359	4.2235	4.3847	3.9348	4.3252
H4	1.1097	1.8028	1.7970		2.7261	2.9215	2.1894	3.1041	2.8418	2.5935	4.8225	5.5629	4.7429	5.4676	3.6118	4.2183	3.2370	3.7867
O5	2.4591	3.4304	2.7357	2.7261		0.9794	1.4483	2.1100	2.3775	2.6466	4.9344	5.8972	5.1304	5.0274	3.7959	4.0672	4.1985	2.4883
H6	2.5648	3.5899	2.4174	2.9215	0.9794		1.9697	2.3715	3.2328	3.5237	5.7902	6.7003	6.0217	5.9261	4.5360	4.6924	4.8176	3.4107
C7	1.5401	2.2089	2.1940	2.1894	1.4483	1.9697		1.1200	1.5412	2.1676	3.9676	4.7989	4.3061	4.2712	2.6030	2.8198	2.8773	2.1475
H8	2.1746	2.5297	2.5235	3.1041	2.1100	2.3715	1.1200		2.1708	3.0865	4.2187	4.9107	4.8035	4.4278	2.7944	2.5482	3.1569	2.5190
C9	2.5838	2.8888	3.5407	2.8418	2.3775	3.2328	1.5412	2.1708		1.1129	2.5698	3.5369	2.8442	2.8413	1.5430	2.1817	2.1890	1.1113
H10	2.7921	3.1941	3.8035	2.5935	2.6466	3.5237	2.1676	3.0865	1.1129		2.8301	3.8465	2.6514	3.2023	2.1913	3.1076	2.5440	1.7786
C11	4.6428	4.3852	5.6926	4.8225	4.9344	5.7902	3.9676	4.2187	2.5698	2.8301		1.1092	1.1106	1.1105	1.5423	2.1807	2.1765	2.7876
H12	5.3208	4.8570	6.3446	5.5629	5.8972	6.7003	4.7989	4.9107	3.5369	3.8465	1.1092		1.7914	1.7919	2.2052	2.5274	2.5207	3.8112
H13	4.8216	4.6425	5.9224	4.7429	5.1304	6.0217	4.3061	4.8035	2.8442	2.6514	1.1106	1.7914		1.7890	2.2034	3.1148	2.5507	3.1479
H14	5.2379	5.1343	6.2359	5.4676	5.0274	5.9261	4.2712	4.4278	2.8413	3.2023	1.1105	1.7919	1.7890		2.2032	2.5528	3.1112	2.6028
C15	3.2231	2.9563	4.2235	3.6118	3.7959	4.5360	2.6030	2.7944	1.5430	2.1913	1.5423	2.2052	2.2034	2.2032		1.1134	1.1120	2.1822
H16	3.5595	3.2082	4.3847	4.2183	4.0672	4.6924	2.8198	2.5482	2.1817	3.1076	2.1807	2.5274	3.1148	2.5528	1.1134		1.7772	2.5518
H17	2.9225	2.3527	3.9348	3.2370	4.1985	4.8176	2.8773	3.1569	2.1890	2.5440	2.1765	2.5207	2.5507	3.1112	1.1120	1.7772		3.1054
H18	3.5028	3.9094	4.3252	3.7867	2.4883	3.4107	2.1475	2.5190	1.1113	1.7786	2.7876	3.8112	3.1479	2.6028	2.1822	2.5518	3.1054

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	110.711	C1	C7	H8	108.643
C1	C7	C9	113.974	H2	C1	H3	107.078
H2	C1	H4	108.649	H2	C1	C7	111.936
H3	C1	H4	108.013	H3	C1	C7	110.643
H4	C1	C7	110.379	O5	C7	H8	109.823
O5	C7	C9	105.323	H6	O5	C7	106.865
C7	C9	H10	108.433	C7	C9	C15	115.129
C7	C9	H18	107.005	H8	C7	C9	108.278
C9	C15	C11	112.800	C9	C15	H16	109.370
C9	C15	H17	110.015	H10	C9	C15	110.136
H10	C9	H18	106.194	C11	C15	H16	109.336
C11	C15	H17	109.097	H12	C11	H13	107.616
H12	C11	H14	107.666	H12	C11	C15	111.500
H13	C11	H14	107.311	H13	C11	C15	111.278
H14	C11	C15	111.266	C15	C9	H18	109.531
H16	C15	H17	105.992

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.043
2	H	0.004
3	H	-0.010
4	H	0.008
5	O	-0.233
6	H	0.123
7	C	0.049
8	H	-0.035
9	C	0.073
10	H	-0.014
11	C	0.025
12	H	-0.004
13	H	0.006
14	H	0.006
15	C	-0.016
16	H	-0.010
17	H	-0.004
18	H	-0.011

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.427	1.122	-0.645	1.363
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.396	-1.377	1.561
y	-1.377	-42.493	0.658
z	1.561	0.658	-40.264

Traceless
	x	y	z
x	4.982	-1.377	1.561
y	-1.377	-4.162	0.658
z	1.561	0.658	-0.820

Polar
3z²-r²	-1.639
x²-y²	6.096
xy	-1.377
xz	1.561
yz	0.658

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.305	-0.179	0.079
y	-0.179	9.039	-0.073
z	0.079	-0.073	8.411

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

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: BLYP/cc-pVDZ

States and conformations

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