CCCBDB calculation results Page

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

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-273.103386
Energy at 298.15K	-273.116771
HF Energy	-273.103386
Nuclear repulsion energy	254.400248

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3826	3683	16.81
2	A	3102	2986	29.32
3	A	3090	2974	40.68
4	A	3087	2972	71.32
5	A	3083	2967	26.08
6	A	3063	2949	24.53
7	A	3036	2923	3.49
8	A	3027	2913	45.24
9	A	3024	2911	24.18
10	A	3021	2908	32.64
11	A	3010	2897	6.41
12	A	2958	2847	43.26
13	A	1514	1458	6.90
14	A	1502	1446	5.68
15	A	1501	1445	1.53
16	A	1499	1443	6.13
17	A	1496	1440	2.71
18	A	1486	1430	0.50
19	A	1421	1368	9.96
20	A	1418	1365	13.15
21	A	1411	1359	13.61
22	A	1394	1342	6.30
23	A	1375	1324	2.52
24	A	1331	1282	0.74
25	A	1317	1268	12.73
26	A	1286	1237	8.06
27	A	1249	1202	18.86
28	A	1187	1143	12.24
29	A	1141	1098	23.96
30	A	1098	1057	49.13
31	A	1078	1037	4.50
32	A	1033	994	4.46
33	A	1010	972	4.27
34	A	958	922	16.64
35	A	910	876	26.42
36	A	880	848	0.35
37	A	837	805	0.15
38	A	751	723	2.55
39	A	493	474	7.03
40	A	449	432	1.71
41	A	411	396	8.40
42	A	321	309	1.73
43	A	277	267	105.16
44	A	259	250	0.64
45	A	243	233	0.60
46	A	184	177	1.53
47	A	113	109	0.02
48	A	81	78	0.51

Unscaled Zero Point Vibrational Energy (zpe) 36119.4 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 34768.5 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 B3LYP/Def2TZVPP

A	B	C
0.23327	0.05739	0.04953

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.522	1.298	0.204
H2	-0.862	2.096	-0.139
H3	-2.530	1.535	-0.145
H4	-1.532	1.296	1.295
O5	-1.991	-1.089	0.086
H6	-2.873	-0.882	-0.231
C7	-1.082	-0.067	-0.322
H8	-1.048	-0.022	-1.420
C9	0.296	-0.496	0.176
H10	0.272	-0.524	1.270
C11	2.817	-0.155	0.141
H12	3.628	0.488	-0.205
H13	2.882	-0.214	1.229
H14	2.993	-1.157	-0.254
C15	1.454	0.381	-0.301
H16	1.430	0.452	-1.393
H17	1.332	1.399	0.075
H18	0.457	-1.524	-0.157

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0907	1.0927	1.0913	2.4355	2.6009	1.5273	2.1460	2.5543	2.7703	4.5762	5.2295	4.7675	5.1597	3.1549	3.4612	2.8585	3.4660
H2	1.0907		1.7595	1.7732	3.3865	3.5940	2.1813	2.4824	2.8562	3.1831	4.3218	4.7697	4.6065	5.0451	2.8863	3.0866	2.3115	3.8530
H3	1.0927	1.7595		1.7683	2.6894	2.4429	2.1668	2.4999	3.4951	3.7544	5.6150	6.2468	5.8510	6.1452	4.1509	4.2910	3.8704	4.2762
H4	1.0913	1.7732	1.7683		2.7133	2.9782	2.1625	3.0571	2.7940	2.5632	4.7278	5.4343	4.6654	5.3756	3.5077	4.0881	3.1145	3.7447
O5	2.4355	3.3865	2.6894	2.7133		0.9600	1.4277	2.0729	2.3638	2.6157	4.8981	5.8431	5.0806	4.9960	3.7655	4.0332	4.1511	2.4982
H6	2.6009	3.5940	2.4429	2.9782	0.9600		1.9697	2.3418	3.2177	3.5031	5.7482	6.6435	5.9742	5.8724	4.5080	4.6524	4.7932	3.3922
C7	1.5273	2.1813	2.1668	2.1625	1.4277	1.9697		1.0991	1.5268	2.1395	3.9275	4.7440	4.2591	4.2189	2.5754	2.7795	2.8519	2.1263
H8	2.1460	2.4824	2.4999	3.0571	2.0729	2.3418	1.0991		2.1394	3.0377	4.1702	4.8577	4.7429	4.3558	2.7701	2.5229	3.1494	2.4729
C9	2.5543	2.8562	3.4951	2.7940	2.3638	3.2177	1.5268	2.1394		1.0940	2.5446	3.4954	2.8064	2.8103	1.5295	2.1559	2.1626	1.0927
H10	2.7703	3.1831	3.7544	2.5632	2.6157	3.5031	2.1395	3.0377	1.0940		2.8079	3.8023	2.6278	3.1820	2.1638	3.0627	2.4992	1.7523
C11	4.5762	4.3218	5.6150	4.7278	4.8981	5.7482	3.9275	4.1702	2.5446	2.8079		1.0910	1.0917	1.0916	1.5297	2.1551	2.1506	2.7448
H12	5.2295	4.7697	6.2468	5.4343	5.8431	6.6435	4.7440	4.8577	3.4954	3.8023	1.0910		1.7627	1.7633	2.1786	2.4984	2.4865	3.7556
H13	4.7675	4.6065	5.8510	4.6654	5.0806	5.9742	4.2591	4.7429	2.8064	2.6278	1.0917	1.7627		1.7617	2.1758	3.0702	2.5171	3.0850
H14	5.1597	5.0451	6.1452	5.3756	4.9960	5.8724	4.2189	4.3558	2.8103	3.1820	1.0916	1.7633	1.7617		2.1760	2.5153	3.0663	2.5643
C15	3.1549	2.8863	4.1509	3.5077	3.7655	4.5080	2.5754	2.7701	1.5295	2.1638	1.5297	2.1786	2.1758	2.1760		1.0942	1.0925	2.1552
H16	3.4612	3.0866	4.2910	4.0881	4.0332	4.6524	2.7795	2.5229	2.1559	3.0627	2.1551	2.4984	3.0702	2.5153	1.0942		1.7499	2.5259
H17	2.8585	2.3115	3.8704	3.1145	4.1511	4.7932	2.8519	3.1494	2.1626	2.4992	2.1506	2.4865	2.5171	3.0663	1.0925	1.7499		3.0605
H18	3.4660	3.8530	4.2762	3.7447	2.4982	3.3922	2.1263	2.4729	1.0927	1.7523	2.7448	3.7556	3.0850	2.5643	2.1552	2.5259	3.0605

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	110.967	C1	C7	H8	108.487
C1	C7	C9	113.510	H2	C1	H3	107.391
H2	C1	H4	108.713	H2	C1	C7	111.772
H3	C1	H4	108.128	H3	C1	C7	110.485
H4	C1	C7	110.234	O5	C7	H8	109.555
O5	C7	C9	106.222	H6	O5	C7	109.600
C7	C9	H10	108.313	C7	C9	C15	114.845
C7	C9	H18	107.369	H8	C7	C9	108.009
C9	C15	C11	112.566	C9	C15	H16	109.391
C9	C15	H17	110.013	H10	C9	C15	110.020
H10	C9	H18	106.517	C11	C15	H16	109.315
C11	C15	H17	109.060	H12	C11	H13	107.723
H12	C11	H14	107.784	H12	C11	C15	111.368
H13	C11	H14	107.581	H13	C11	C15	111.090
H14	C11	C15	111.120	C15	C9	H18	109.423
H16	C15	H17	106.300

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.265
2	H	0.070
3	H	0.064
4	H	0.085
5	O	-0.347
6	H	0.170
7	C	0.149
8	H	0.044
9	C	-0.071
10	H	0.051
11	C	-0.263
12	H	0.082
13	H	0.075
14	H	0.076
15	C	-0.094
16	H	0.051
17	H	0.055
18	H	0.067

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

	x	y	z	Total
	-0.290	1.351	-0.732	1.563
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.896	-1.822	1.694
y	-1.822	-42.975	0.800
z	1.694	0.800	-40.329

Traceless
	x	y	z
x	4.756	-1.822	1.694
y	-1.822	-4.362	0.800
z	1.694	0.800	-0.393

Polar
3z²-r²	-0.787
x²-y²	6.078
xy	-1.822
xz	1.694
yz	0.800

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

	x	y	z
x	11.716	-0.162	0.051
y	-0.162	9.579	-0.081
z	0.051	-0.081	8.912

<r²> (average value of r²) Å²

<r²>	240.482
(<r²>)^1/2	15.507

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

using model chemistry: B3LYP/Def2TZVPP

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/Def2TZVPP

States and conformations

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