CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-272.948125
Energy at 298.15K	-272.961444
Nuclear repulsion energy	251.691417

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 B3LYP/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3673	3530	2.85
2	A	3141	3019	46.85
3	A	3127	3006	123.70
4	A	3123	3003	61.54
5	A	3117	2996	37.17
6	A	3106	2986	16.21
7	A	3069	2950	7.49
8	A	3048	2930	44.43
9	A	3035	2917	24.94
10	A	3033	2916	40.27
11	A	3026	2909	33.39
12	A	3003	2887	51.59
13	A	1534	1475	16.34
14	A	1522	1463	6.30
15	A	1521	1462	8.09
16	A	1520	1462	4.71
17	A	1518	1459	7.58
18	A	1508	1449	2.42
19	A	1438	1383	8.76
20	A	1433	1378	17.54
21	A	1426	1371	19.37
22	A	1395	1341	6.56
23	A	1370	1317	11.20
24	A	1329	1278	3.78
25	A	1323	1272	2.81
26	A	1288	1238	8.99
27	A	1251	1203	17.19
28	A	1200	1154	16.33
29	A	1144	1099	22.74
30	A	1107	1064	19.92
31	A	1092	1050	41.64
32	A	1044	1004	2.73
33	A	1017	978	2.92
34	A	959	922	7.18
35	A	907	872	46.43
36	A	890	856	1.29
37	A	837	804	1.14
38	A	763	733	6.96
39	A	480	462	7.92
40	A	444	427	0.73
41	A	401	386	11.36
42	A	319	306	7.67
43	A	292	280	159.61
44	A	252	242	0.15
45	A	234	225	0.07
46	A	183	175	2.61
47	A	109	105	0.02
48	A	77	74	0.94

Unscaled Zero Point Vibrational Energy (zpe) 36312.9 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 34907.6 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 B3LYP/SDD

A	B	C
0.22665	0.05644	0.04858

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

Geometric Data calculated at B3LYP/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.545	1.311	0.211
H2	-0.871	2.118	-0.102
H3	-2.550	1.561	-0.159
H4	-1.578	1.288	1.307
O5	-2.006	-1.119	0.078
H6	-2.926	-0.886	-0.171
C7	-1.078	-0.049	-0.336
H8	-1.051	-0.006	-1.439
C9	0.299	-0.493	0.179
H10	0.273	-0.509	1.279
C11	2.840	-0.158	0.150
H12	3.663	0.477	-0.204
H13	2.895	-0.201	1.247
H14	3.010	-1.174	-0.231
C15	1.471	0.384	-0.313
H16	1.454	0.435	-1.413
H17	1.350	1.415	0.051
H18	0.455	-1.531	-0.147

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0971	1.0998	1.0974	2.4766	2.6231	1.5386	2.1682	2.5801	2.7857	4.6249	5.2901	4.8037	5.2075	3.1983	3.5206	2.9015	3.4938
H2	1.0971		1.7702	1.7821	3.4348	3.6405	2.1901	2.5167	2.8759	3.1814	4.3613	4.8228	4.6246	5.0913	2.9222	3.1553	2.3356	3.8834
H3	1.0998	1.7702		1.7803	2.7441	2.4754	2.1888	2.5182	3.5287	3.7846	5.6662	6.3068	5.8936	6.1968	4.1928	4.3442	3.9091	4.3118
H4	1.0974	1.7821	1.7803		2.7362	2.9549	2.1768	3.0816	2.8229	2.5802	4.7903	5.5138	4.7148	5.4292	3.5688	4.1613	3.1887	3.7679
O5	2.4766	3.4348	2.7441	2.7362		0.9811	1.4749	2.1095	2.3901	2.6473	4.9406	5.8954	5.1215	5.0255	3.8075	4.0749	4.2049	2.5055
H6	2.6231	3.6405	2.4754	2.9549	0.9811		2.0351	2.4279	3.2674	3.5327	5.8205	6.7280	6.0305	5.9430	4.5786	4.7400	4.8609	3.4420
C7	1.5386	2.1901	2.1888	2.1768	1.4749	2.0351		1.1045	1.5358	2.1552	3.9497	4.7716	4.2797	4.2412	2.5856	2.7937	2.8618	2.1406
H8	2.1682	2.5167	2.5182	3.0816	2.1095	2.4279	1.1045		2.1634	3.0652	4.2063	4.8970	4.7780	4.3951	2.7899	2.5439	3.1636	2.5027
C9	2.5801	2.8759	3.5287	2.8229	2.3901	3.2674	1.5358	2.1634		1.1000	2.5633	3.5218	2.8226	2.8251	1.5443	2.1750	2.1823	1.0990
H10	2.7857	3.1814	3.7846	2.5802	2.6473	3.5327	2.1552	3.0652	1.1000		2.8256	3.8285	2.6402	3.1955	2.1826	3.0870	2.5233	1.7641
C11	4.6249	4.3613	5.6662	4.7903	4.9406	5.8205	3.9497	4.2063	2.5633	2.8256		1.0980	1.0987	1.0985	1.5435	2.1720	2.1685	2.7679
H12	5.2901	4.8228	6.3068	5.5138	5.8954	6.7280	4.7716	4.8970	3.5218	3.8285	1.0980		1.7757	1.7758	2.1963	2.5183	2.5080	3.7846
H13	4.8037	4.6246	5.8936	4.7148	5.1215	6.0305	4.2797	4.7780	2.8226	2.6402	1.0987	1.7757		1.7734	2.1915	3.0914	2.5350	3.1094
H14	5.2075	5.0913	6.1968	5.4292	5.0255	5.9430	4.2412	4.3951	2.8251	3.1955	1.0985	1.7758	1.7734		2.1913	2.5314	3.0879	2.5809
C15	3.1983	2.9222	4.1928	3.5688	3.8075	4.5786	2.5856	2.7899	1.5443	2.1826	1.5435	2.1963	2.1915	2.1913		1.1016	1.0998	2.1738
H16	3.5206	3.1553	4.3442	4.1613	4.0749	4.7400	2.7937	2.5439	2.1750	3.0870	2.1720	2.5183	3.0914	2.5314	1.1016		1.7644	2.5425
H17	2.9015	2.3356	3.9091	3.1887	4.2049	4.8609	2.8618	3.1636	2.1823	2.5233	2.1685	2.5080	2.5350	3.0879	1.0998	1.7644		3.0850
H18	3.4938	3.8834	4.3118	3.7679	2.5055	3.4420	2.1406	2.5027	1.0990	1.7641	2.7679	3.7846	3.1094	2.5809	2.1738	2.5425	3.0850

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	110.518	C1	C7	H8	109.131
C1	C7	C9	114.118	H2	C1	H3	107.371
H2	C1	H4	108.601	H2	C1	C7	111.284
H3	C1	H4	108.243	H3	C1	C7	111.014
H4	C1	C7	110.215	O5	C7	H8	108.885
O5	C7	C9	105.083	H6	O5	C7	110.291
C7	C9	H10	108.575	C7	C9	C15	114.164
C7	C9	H18	107.508	H8	C7	C9	108.945
C9	C15	C11	112.226	C9	C15	H16	109.439
C9	C15	H17	110.112	H10	C9	C15	110.120
H10	C9	H18	106.688	C11	C15	H16	109.261
C11	C15	H17	109.090	H12	C11	H13	107.869
H12	C11	H14	107.889	H12	C11	C15	111.378
H13	C11	H14	107.636	H13	C11	C15	110.958
H14	C11	C15	110.952	C15	C9	H18	109.491
H16	C15	H17	106.547

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.667
2	H	0.207
3	H	0.185
4	H	0.214
5	O	-0.493
6	H	0.334
7	C	0.019
8	H	0.157
9	C	-0.309
10	H	0.181
11	C	-0.642
12	H	0.197
13	H	0.196
14	H	0.196
15	C	-0.328
16	H	0.172
17	H	0.184
18	H	0.197

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

	x	y	z	Total
	-0.322	1.766	-0.875	1.997
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.198	-2.519	1.946
y	-2.519	-42.584	0.908
z	1.946	0.908	-39.203

Traceless
	x	y	z
x	5.696	-2.519	1.946
y	-2.519	-5.384	0.908
z	1.946	0.908	-0.312

Polar
3z²-r²	-0.624
x²-y²	7.387
xy	-2.519
xz	1.946
yz	0.908

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

	x	y	z
x	9.939	-0.031	0.054
y	-0.031	7.958	-0.110
z	0.054	-0.110	7.278

<r²> (average value of r²) Å²

<r²>	243.940
(<r²>)^1/2	15.619

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

using model chemistry: B3LYP/SDD

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: B3LYP/SDD

States and conformations

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