CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-272.842010
Energy at 298.15K	-272.855259
Nuclear repulsion energy	251.719271

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3648	3620	1.00
2	A	3043	3019	34.07
3	A	3032	3009	42.12
4	A	3029	3006	67.75
5	A	3021	2998	36.07
6	A	3000	2977	35.64
7	A	2972	2949	5.51
8	A	2965	2942	42.62
9	A	2959	2937	20.55
10	A	2955	2933	43.07
11	A	2943	2921	8.88
12	A	2866	2844	60.22
13	A	1490	1479	2.29
14	A	1479	1468	3.52
15	A	1478	1466	1.94
16	A	1475	1464	3.84
17	A	1472	1460	1.54
18	A	1460	1449	0.35
19	A	1391	1380	0.88
20	A	1388	1377	18.98
21	A	1382	1372	9.01
22	A	1359	1348	11.26
23	A	1342	1332	5.07
24	A	1299	1289	0.68
25	A	1285	1275	13.05
26	A	1253	1244	7.09
27	A	1218	1208	19.35
28	A	1157	1148	11.90
29	A	1108	1099	20.72
30	A	1066	1058	40.81
31	A	1042	1034	4.02
32	A	999	991	3.51
33	A	980	973	5.46
34	A	926	919	15.75
35	A	882	875	27.72
36	A	859	852	0.60
37	A	811	804	0.21
38	A	735	730	2.55
39	A	477	473	7.63
40	A	436	433	1.13
41	A	397	394	8.19
42	A	311	309	1.34
43	A	303	300	104.72
44	A	260	258	0.28
45	A	243	241	0.21
46	A	178	177	1.37
47	A	111	110	0.00
48	A	81	81	0.44

Unscaled Zero Point Vibrational Energy (zpe) 35283.8 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 35012.2 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/6-31G**

A	B	C
0.22812	0.05620	0.04850

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.558	1.303	0.211
H2	-0.892	2.120	-0.107
H3	-2.570	1.544	-0.159
H4	-1.593	1.287	1.313
O5	-1.998	-1.114	0.083
H6	-2.890	-0.854	-0.220
C7	-1.090	-0.062	-0.330
H8	-1.055	-0.011	-1.440
C9	0.300	-0.492	0.181
H10	0.279	-0.502	1.286
C11	2.848	-0.145	0.153
H12	3.668	0.490	-0.218
H13	2.910	-0.164	1.254
H14	3.029	-1.172	-0.207
C15	1.474	0.377	-0.320
H16	1.458	0.414	-1.425
H17	1.346	1.419	0.024
H18	0.454	-1.539	-0.136

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.1019	1.1039	1.1019	2.4603	2.5712	1.5410	2.1704	2.5840	2.7911	4.6384	5.3071	4.8176	5.2294	3.2153	3.5447	2.9132	3.4995
H2	1.1019		1.7752	1.7896	3.4238	3.5849	2.2024	2.5198	2.8860	3.1923	4.3800	4.8441	4.6398	5.1209	2.9468	3.1887	2.3492	3.8988
H3	1.1039	1.7752		1.7853	2.7304	2.4204	2.1906	2.5218	3.5354	3.7939	5.6836	6.3272	5.9118	6.2235	4.2126	4.3708	3.9227	4.3186
H4	1.1019	1.7896	1.7853		2.7276	2.9348	2.1835	3.0909	2.8330	2.5891	4.8074	5.5367	4.7312	5.4510	3.5914	4.1905	3.2119	3.7775
O5	2.4603	3.4238	2.7304	2.7276		0.9774	1.4496	2.1038	2.3818	2.6464	4.9416	5.8962	5.1341	5.0354	3.7999	4.0681	4.1954	2.4976
H6	2.5712	3.5849	2.4204	2.9348	0.9774		1.9691	2.3593	3.2346	3.5257	5.7928	6.6942	6.0238	5.9273	4.5353	4.6862	4.8134	3.4140
C7	1.5410	2.2024	2.1906	2.1835	1.4496	1.9691		1.1124	1.5421	2.1633	3.9682	4.7917	4.3037	4.2682	2.6018	2.8140	2.8730	2.1456
H8	2.1704	2.5198	2.5218	3.0909	2.1038	2.3593	1.1124		2.1666	3.0746	4.2171	4.9043	4.7961	4.4212	2.7933	2.5483	3.1550	2.5118
C9	2.5840	2.8860	3.5354	2.8330	2.3818	3.2346	1.5421	2.1666		1.1054	2.5717	3.5315	2.8415	2.8395	1.5447	2.1776	2.1847	1.1041
H10	2.7911	3.1923	3.7939	2.5891	2.6464	3.5257	2.1633	3.0746	1.1054		2.8303	3.8386	2.6533	3.2001	2.1866	3.0952	2.5347	1.7685
C11	4.6384	4.3800	5.6836	4.8074	4.9416	5.7928	3.9682	4.2171	2.5717	2.8303		1.1019	1.1028	1.1028	1.5433	2.1758	2.1718	2.7847
H12	5.3071	4.8441	6.3272	5.5367	5.8962	6.6942	4.7917	4.9043	3.5315	3.8386	1.1019		1.7798	1.7803	2.1993	2.5197	2.5126	3.8017
H13	4.8176	4.6398	5.9118	4.7312	5.1341	6.0238	4.3037	4.7961	2.8415	2.6533	1.1028	1.7798		1.7780	2.1978	3.1015	2.5427	3.1391
H14	5.2294	5.1209	6.2235	5.4510	5.0354	5.9273	4.2682	4.4212	2.8395	3.2001	1.1028	1.7803	1.7780		2.1975	2.5436	3.0979	2.6022
C15	3.2153	2.9468	4.2126	3.5914	3.7999	4.5353	2.6018	2.7933	1.5447	2.1866	1.5433	2.1993	2.1978	2.1975		1.1059	1.1045	2.1780
H16	3.5447	3.1887	4.3708	4.1905	4.0681	4.6862	2.8140	2.5483	2.1776	3.0952	2.1758	2.5197	3.1015	2.5436	1.1059		1.7663	2.5461
H17	2.9132	2.3492	3.9227	3.2119	4.1954	4.8134	2.8730	3.1550	2.1847	2.5347	2.1718	2.5126	2.5427	3.0979	1.1045	1.7663		3.0933
H18	3.4995	3.8988	4.3186	3.7775	2.4976	3.4140	2.1456	2.5118	1.1041	1.7685	2.7847	3.8017	3.1391	2.6022	2.1780	2.5461	3.0933

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	110.663	C1	C7	H8	108.685
C1	C7	C9	113.884	H2	C1	H3	107.179
H2	C1	H4	108.593	H2	C1	C7	111.813
H3	C1	H4	108.064	H3	C1	C7	110.748
H4	C1	C7	110.309	O5	C7	H8	109.702
O5	C7	C9	105.486	H6	O5	C7	106.835
C7	C9	H10	108.463	C7	C9	C15	114.893
C7	C9	H18	107.189	H8	C7	C9	108.329
C9	C15	C11	112.775	C9	C15	H16	109.365
C9	C15	H17	109.995	H10	C9	C15	110.087
H10	C9	H18	106.331	C11	C15	H16	109.314
C11	C15	H17	109.090	H12	C11	H13	107.666
H12	C11	H14	107.712	H12	C11	C15	111.397
H13	C11	H14	107.446	H13	C11	C15	111.225
H14	C11	C15	111.204	C15	C9	H18	109.499
H16	C15	H17	106.079

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.294
2	H	0.092
3	H	0.077
4	H	0.101
5	O	-0.515
6	H	0.283
7	C	0.173
8	H	0.052
9	C	-0.130
10	H	0.080
11	C	-0.284
12	H	0.085
13	H	0.092
14	H	0.093
15	C	-0.150
16	H	0.077
17	H	0.081
18	H	0.087

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

	x	y	z	Total
	-0.363	1.223	-0.670	1.441
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.815	-1.665	1.706
y	-1.665	-42.072	0.724
z	1.706	0.724	-39.746

Traceless
	x	y	z
x	5.093	-1.665	1.706
y	-1.665	-4.291	0.724
z	1.706	0.724	-0.802

Polar
3z²-r²	-1.604
x²-y²	6.257
xy	-1.665
xz	1.706
yz	0.724

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	244.535
(<r²>)^1/2	15.638

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

using model chemistry: BLYP/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: BLYP/6-31G**

States and conformations

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