CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-267.875407
Energy at 298.15K	-267.888876
Nuclear repulsion energy	252.608873

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4224	3449	30.23
2	A	3763	3073	0.63
3	A	3753	3065	3.62
4	A	3752	3063	2.02
5	A	3747	3060	1.81
6	A	3731	3046	4.02
7	A	3720	3037	0.24
8	A	3612	2949	5.55
9	A	3608	2946	0.98
10	A	3572	2916	12.96
11	A	3569	2914	2.66
12	A	3568	2913	2.34
13	A	1850	1511	0.65
14	A	1839	1501	0.65
15	A	1837	1500	1.87
16	A	1834	1497	1.08
17	A	1832	1496	0.82
18	A	1821	1487	0.44
19	A	1770	1445	9.70
20	A	1744	1424	2.74
21	A	1735	1416	3.41
22	A	1702	1390	6.96
23	A	1646	1344	19.51
24	A	1599	1306	2.63
25	A	1563	1276	0.03
26	A	1519	1240	11.68
27	A	1485	1213	19.08
28	A	1420	1159	12.02
29	A	1368	1117	7.20
30	A	1318	1076	6.90
31	A	1292	1055	2.53
32	A	1244	1016	0.43
33	A	1191	972	1.07
34	A	1155	943	0.87
35	A	1084	885	3.74
36	A	1037	847	0.81
37	A	985	805	0.99
38	A	866	707	2.98
39	A	538	439	4.30
40	A	500	408	1.03
41	A	437	356	4.00
42	A	370	302	79.23
43	A	353	289	0.92
44	A	256	209	0.12
45	A	226	184	0.36
46	A	206	168	1.33
47	A	108	88	0.01
48	A	70	57	0.26

Unscaled Zero Point Vibrational Energy (zpe) 43207.0 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 35278.5 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 HF/STO-3G

A	B	C
0.22853	0.05651	0.04879

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

Geometric Data calculated at HF/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.552	1.310	0.210
H2	-0.883	2.095	-0.125
H3	-2.550	1.539	-0.155
H4	-1.576	1.312	1.296
O5	-1.998	-1.114	0.078
H6	-2.870	-0.835	-0.302
C7	-1.090	-0.072	-0.321
H8	-1.038	-0.018	-1.417
C9	0.305	-0.488	0.217
H10	0.296	-0.438	1.303
C11	2.839	-0.142	0.146
H12	3.638	0.475	-0.255
H13	2.899	-0.114	1.230
H14	3.005	-1.166	-0.176
C15	1.467	0.366	-0.337
H16	1.441	0.348	-1.425
H17	1.344	1.402	-0.029
H18	0.465	-1.529	-0.057

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0845	1.0865	1.0855	2.4688	2.5691	1.5508	2.1625	2.5854	2.7691	4.6259	5.2772	4.7837	5.2012	3.2105	3.5439	2.9076	3.4932
H2	1.0845		1.7571	1.7639	3.4035	3.5444	2.1854	2.4815	2.8635	3.1377	4.3511	4.8036	4.5846	5.0748	2.9249	3.1846	2.3341	3.8671
H3	1.0865	1.7571		1.7617	2.7204	2.4003	2.1800	2.5103	3.5213	3.7597	5.6531	6.2788	5.8601	6.1787	4.1883	4.3537	3.8980	4.3026
H4	1.0855	1.7639	1.7617		2.7474	2.9724	2.1822	3.0686	2.8184	2.5627	4.7885	5.5033	4.6973	5.4124	3.5806	4.1753	3.2078	3.7504
O5	2.4688	3.4035	2.7204	2.7474		0.9910	1.4385	2.0876	2.3913	2.6879	4.9346	5.8650	5.1299	5.0103	3.7910	4.0277	4.1849	2.5013
H6	2.5691	3.5444	2.4003	2.9724	0.9910		1.9362	2.2946	3.2360	3.5721	5.7684	6.6381	6.0127	5.8860	4.5003	4.6087	4.7786	3.4150
C7	1.5508	2.1854	2.1800	2.1822	1.4385	1.9362		1.0993	1.5524	2.1666	3.9579	4.7599	4.2807	4.2420	2.5947	2.7934	2.8607	2.1476
H8	2.1625	2.4815	2.5103	3.0686	2.0876	2.2946	1.0993		2.1671	3.0593	4.1828	4.8433	4.7459	4.3832	2.7551	2.5057	3.1013	2.5287
C9	2.5854	2.8635	3.5213	2.8184	2.3913	3.2360	1.5524	2.1671		1.0880	2.5583	3.5005	2.8100	2.8113	1.5446	2.1642	2.1706	1.0883
H10	2.7691	3.1377	3.7597	2.5627	2.6879	3.5721	2.1666	3.0593	1.0880		2.8094	3.7983	2.6242	3.1713	2.1701	3.0616	2.5018	1.7520
C11	4.6259	4.3511	5.6531	4.7885	4.9346	5.7684	3.9579	4.1828	2.5583	2.8094		1.0860	1.0860	1.0859	1.5413	2.1604	2.1567	2.7573
H12	5.2772	4.8036	6.2788	5.5033	5.8650	6.6381	4.7599	4.8433	3.5005	3.7983	1.0860		1.7601	1.7603	2.1748	2.4925	2.4841	3.7580
H13	4.7837	4.5846	5.8601	4.6973	5.1299	6.0127	4.2807	4.7459	2.8100	2.6242	1.0860	1.7601		1.7593	2.1770	3.0650	2.5105	3.0964
H14	5.2012	5.0748	6.1787	5.4124	5.0103	5.8860	4.2420	4.3832	2.8113	3.1713	1.0859	1.7603	1.7593		2.1772	2.5105	3.0620	2.5692
C15	3.2105	2.9249	4.1883	3.5806	3.7910	4.5003	2.5947	2.7551	1.5446	2.1701	1.5413	2.1748	2.1770	2.1772		1.0886	1.0876	2.1623
H16	3.5439	3.1846	4.3537	4.1753	4.0277	4.6087	2.7934	2.5057	2.1642	3.0616	2.1604	2.4925	3.0650	2.5105	1.0886		1.7522	2.5196
H17	2.9076	2.3341	3.8980	3.2078	4.1849	4.7786	2.8607	3.1013	2.1706	2.5018	2.1567	2.4841	2.5105	3.0620	1.0876	1.7522		3.0604
H18	3.4932	3.8671	4.3026	3.7504	2.5013	3.4150	2.1476	2.5287	1.0883	1.7520	2.7573	3.7580	3.0964	2.5692	2.1623	2.5196	3.0604

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	111.295	C1	C7	H8	108.169
C1	C7	C9	112.845	H2	C1	H3	108.057
H2	C1	H4	108.751	H2	C1	C7	110.802
H3	C1	H4	108.405	H3	C1	C7	110.257
H4	C1	C7	110.494	O5	C7	H8	109.974
O5	C7	C9	106.102	H6	O5	C7	104.161
C7	C9	H10	109.009	C7	C9	C15	113.816
C7	C9	H18	107.533	H8	C7	C9	108.407
C9	C15	C11	111.996	C9	C15	H16	109.321
C9	C15	H17	109.877	H10	C9	C15	109.824
H10	C9	H18	107.235	C11	C15	H16	109.255
C11	C15	H17	109.023	H12	C11	H13	108.263
H12	C11	H14	108.280	H12	C11	C15	110.544
H13	C11	H14	108.199	H13	C11	C15	110.719
H14	C11	C15	110.743	C15	C9	H18	109.198
H16	C15	H17	107.250

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.194
2	H	0.063
3	H	0.054
4	H	0.064
5	O	-0.293
6	H	0.167
7	C	0.083
8	H	0.040
9	C	-0.105
10	H	0.057
11	C	-0.177
12	H	0.058
13	H	0.058
14	H	0.058
15	C	-0.096
16	H	0.051
17	H	0.052
18	H	0.061

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

	x	y	z	Total
	-0.205	1.210	-0.730	1.427
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.049	-1.839	1.758
y	-1.839	-39.554	0.717
z	1.758	0.717	-37.114

Traceless
	x	y	z
x	3.285	-1.839	1.758
y	-1.839	-3.472	0.717
z	1.758	0.717	0.188

Polar
3z²-r²	0.375
x²-y²	4.505
xy	-1.839
xz	1.758
yz	0.717

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

	x	y	z
x	5.297	0.099	0.108
y	0.099	4.068	-0.047
z	0.108	-0.047	3.837

<r²> (average value of r²) Å²

<r²>	241.762
(<r²>)^1/2	15.549

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

using model chemistry: HF/STO-3G

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: HF/STO-3G

States and conformations

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