CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-272.987986
Energy at 298.15K	-273.001355
Nuclear repulsion energy	255.092252

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3846	3698	16.65
2	A	3115	2996	26.67
3	A	3104	2985	34.93
4	A	3100	2981	62.70
5	A	3095	2976	26.95
6	A	3075	2957	26.22
7	A	3047	2930	2.23
8	A	3032	2916	52.65
9	A	3029	2912	21.31
10	A	3028	2912	29.28
11	A	3017	2902	4.39
12	A	2957	2843	47.26
13	A	1504	1447	7.81
14	A	1494	1436	6.59
15	A	1493	1435	1.24
16	A	1490	1433	6.58
17	A	1487	1430	2.35
18	A	1476	1420	0.58
19	A	1421	1366	18.80
20	A	1408	1354	6.29
21	A	1402	1348	19.47
22	A	1386	1332	4.23
23	A	1369	1317	1.68
24	A	1324	1274	0.70
25	A	1308	1258	19.18
26	A	1281	1232	6.88
27	A	1244	1197	14.65
28	A	1183	1137	12.60
29	A	1147	1103	28.74
30	A	1099	1057	48.89
31	A	1091	1049	7.49
32	A	1046	1006	4.15
33	A	1004	966	4.33
34	A	963	926	10.23
35	A	915	880	22.22
36	A	874	841	0.48
37	A	840	807	0.06
38	A	744	716	3.35
39	A	488	469	6.60
40	A	445	428	1.63
41	A	410	394	8.75
42	A	317	305	1.63
43	A	267	256	94.85
44	A	257	248	7.18
45	A	240	231	2.19
46	A	181	174	1.45
47	A	112	108	0.01
48	A	80	77	0.53

Unscaled Zero Point Vibrational Energy (zpe) 36117.2 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 34730.3 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 B3PW91/cc-pVTZ

A	B	C
0.23456	0.05779	0.04988

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.530	1.286	0.207
H2	-0.867	2.090	-0.118
H3	-2.533	1.526	-0.158
H4	-1.558	1.275	1.298
O5	-1.975	-1.094	0.077
H6	-2.862	-0.840	-0.191
C7	-1.075	-0.064	-0.323
H8	-1.037	-0.019	-1.422
C9	0.296	-0.488	0.182
H10	0.275	-0.498	1.277
C11	2.808	-0.146	0.148
H12	3.622	0.483	-0.218
H13	2.871	-0.171	1.238
H14	2.984	-1.162	-0.214
C15	1.452	0.373	-0.313
H16	1.431	0.414	-1.408
H17	1.326	1.404	0.032
H18	0.452	-1.524	-0.132

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0914	1.0935	1.0921	2.4254	2.5401	1.5203	2.1448	2.5461	2.7543	4.5686	5.2313	4.7494	5.1529	3.1616	3.4833	2.8644	3.4557
H2	1.0914		1.7592	1.7739	3.3776	3.5455	2.1742	2.4861	2.8440	3.1538	4.3099	4.7689	4.5742	5.0419	2.8921	3.1231	2.3034	3.8475
H3	1.0935	1.7592		1.7701	2.6896	2.3893	2.1641	2.4950	3.4893	3.7467	5.6047	6.2427	5.8336	6.1378	4.1512	4.3024	3.8660	4.2681
H4	1.0921	1.7739	1.7701		2.6981	2.8968	2.1575	3.0572	2.7911	2.5498	4.7330	5.4546	4.6593	5.3720	3.5310	4.1224	3.1528	3.7310
O5	2.4254	3.3776	2.6896	2.6981		0.9603	1.4255	2.0696	2.3534	2.6189	4.8766	5.8225	5.0684	4.9689	3.7484	4.0101	4.1405	2.4744
H6	2.5401	3.5455	2.3893	2.8968	0.9603		1.9524	2.3489	3.1992	3.4799	5.7217	6.6170	5.9460	5.8551	4.4824	4.6344	4.7565	3.3845
C7	1.5203	2.1742	2.1641	2.1575	1.4255	1.9524		1.1008	1.5211	2.1375	3.9118	4.7295	4.2448	4.2066	2.5642	2.7719	2.8367	2.1212
H8	2.1448	2.4861	2.4950	3.0572	2.0696	2.3489	1.1008		2.1379	3.0390	4.1550	4.8383	4.7302	4.3521	2.7531	2.5059	3.1186	2.4794
C9	2.5461	2.8440	3.4893	2.7911	2.3534	3.1992	1.5211	2.1379		1.0952	2.5349	3.4873	2.8011	2.7998	1.5236	2.1511	2.1590	1.0939
H10	2.7543	3.1538	3.7467	2.5498	2.6189	3.4799	2.1375	3.0390	1.0952		2.7955	3.7944	2.6171	3.1634	2.1613	3.0617	2.5043	1.7521
C11	4.5686	4.3099	5.6047	4.7330	4.8766	5.7217	3.9118	4.1550	2.5349	2.7955		1.0916	1.0926	1.0926	1.5232	2.1512	2.1469	2.7428
H12	5.2313	4.7689	6.2427	5.4546	5.8225	6.6170	4.7295	4.8383	3.4873	3.7944	1.0916		1.7634	1.7639	2.1748	2.4941	2.4855	3.7521
H13	4.7494	4.5742	5.8336	4.6593	5.0684	5.9460	4.2448	4.7302	2.8011	2.6171	1.0926	1.7634		1.7617	2.1716	3.0684	2.5138	3.0915
H14	5.1529	5.0419	6.1378	5.3720	4.9689	5.8551	4.2066	4.3521	2.7998	3.1634	1.0926	1.7639	1.7617		2.1714	2.5144	3.0645	2.5591
C15	3.1616	2.8921	4.1512	3.5310	3.7484	4.4824	2.5642	2.7531	1.5236	2.1613	1.5232	2.1748	2.1716	2.1714		1.0955	1.0939	2.1516
H16	3.4833	3.1231	4.3024	4.1224	4.0101	4.6344	2.7719	2.5059	2.1511	3.0617	2.1512	2.4941	3.0684	2.5144	1.0955		1.7497	2.5178
H17	2.8644	2.3034	3.8660	3.1528	4.1405	4.7565	2.8367	3.1186	2.1590	2.5043	2.1469	2.4855	2.5138	3.0645	1.0939	1.7497		3.0595
H18	3.4557	3.8475	4.2681	3.7310	2.4744	3.3845	2.1212	2.4794	1.0939	1.7521	2.7428	3.7521	3.0915	2.5591	2.1516	2.5178	3.0595

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	110.797	C1	C7	H8	108.767
C1	C7	C9	113.678	H2	C1	H3	107.248
H2	C1	H4	108.662	H2	C1	C7	111.653
H3	C1	H4	108.170	H3	C1	C7	110.709
H4	C1	C7	110.276	O5	C7	H8	109.343
O5	C7	C9	105.965	H6	O5	C7	108.258
C7	C9	H10	108.471	C7	C9	C15	114.744
C7	C9	H18	107.293	H8	C7	C9	108.183
C9	C15	C11	112.609	C9	C15	H16	109.344
C9	C15	H17	110.056	H10	C9	C15	110.165
H10	C9	H18	106.325	C11	C15	H16	109.385
C11	C15	H17	109.135	H12	C11	H13	107.670
H12	C11	H14	107.719	H12	C11	C15	111.484
H13	C11	H14	107.457	H13	C11	C15	111.165
H14	C11	C15	111.158	C15	C9	H18	109.475
H16	C15	H17	106.102

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.275
2	H	0.083
3	H	0.076
4	H	0.095
5	O	-0.334
6	H	0.185
7	C	0.101
8	H	0.052
9	C	-0.141
10	H	0.082
11	C	-0.282
12	H	0.092
13	H	0.088
14	H	0.088
15	C	-0.168
16	H	0.080
17	H	0.085
18	H	0.090

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

	x	y	z	Total
	-0.338	1.292	-0.695	1.506
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.169	-1.725	1.614
y	-1.725	-42.274	0.738
z	1.614	0.738	-39.730

Traceless
	x	y	z
x	4.833	-1.725	1.614
y	-1.725	-4.325	0.738
z	1.614	0.738	-0.508

Polar
3z²-r²	-1.016
x²-y²	6.105
xy	-1.725
xz	1.614
yz	0.738

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>	238.645
(<r²>)^1/2	15.448

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

using model chemistry: B3PW91/cc-pVTZ

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: B3PW91/cc-pVTZ

States and conformations

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