CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31+G**

	hartrees
Energy at 0K	-272.929021
Energy at 298.15K	-272.942487
HF Energy	-272.929021
Nuclear repulsion energy	254.705539

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 wB97X-D/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3915	3729	22.13
2	A	3154	3004	27.33
3	A	3141	2991	38.45
4	A	3136	2986	45.71
5	A	3131	2981	58.36
6	A	3112	2964	24.44
7	A	3085	2938	3.93
8	A	3059	2913	24.94
9	A	3058	2912	53.11
10	A	3053	2908	27.18
11	A	3047	2901	19.64
12	A	2998	2855	51.62
13	A	1524	1452	6.50
14	A	1515	1442	8.86
15	A	1512	1440	2.38
16	A	1508	1436	3.03
17	A	1504	1433	8.82
18	A	1488	1417	0.78
19	A	1436	1368	15.83
20	A	1430	1362	0.59
21	A	1425	1357	33.67
22	A	1402	1335	3.72
23	A	1379	1313	7.62
24	A	1334	1271	1.56
25	A	1318	1255	12.64
26	A	1293	1232	11.86
27	A	1251	1191	14.96
28	A	1193	1136	16.15
29	A	1162	1107	39.28
30	A	1110	1057	50.42
31	A	1103	1051	6.84
32	A	1058	1008	2.61
33	A	1017	969	3.15
34	A	975	929	10.16
35	A	927	883	21.34
36	A	884	842	0.80
37	A	848	808	0.17
38	A	761	725	2.43
39	A	497	473	8.44
40	A	458	437	1.53
41	A	419	399	9.62
42	A	326	311	0.40
43	A	282	268	125.92
44	A	275	262	0.37
45	A	239	227	4.38
46	A	187	178	1.82
47	A	109	104	0.39
48	A	92	87	0.52

Unscaled Zero Point Vibrational Energy (zpe) 36564.1 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 34820.0 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 wB97X-D/6-31+G**

A	B	C
0.23347	0.05789	0.04976

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.503	1.300	0.202
H2	-0.831	2.089	-0.150
H3	-2.513	1.551	-0.142
H4	-1.504	1.298	1.297
O5	-1.992	-1.081	0.089
H6	-2.874	-0.868	-0.226
C7	-1.080	-0.070	-0.325
H8	-1.048	-0.028	-1.427
C9	0.293	-0.507	0.173
H10	0.267	-0.548	1.270
C11	2.808	-0.159	0.135
H12	3.618	0.498	-0.195
H13	2.873	-0.252	1.224
H14	2.983	-1.151	-0.295
C15	1.444	0.387	-0.289
H16	1.414	0.486	-1.382
H17	1.319	1.398	0.119
H18	0.459	-1.533	-0.177

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0945	1.0962	1.0950	2.4330	2.5997	1.5273	2.1500	2.5480	2.7727	4.5516	5.1989	4.7540	5.1358	3.1239	3.4176	2.8256	3.4668
H2	1.0945		1.7661	1.7804	3.3841	3.5942	2.1800	2.4816	2.8472	3.1895	4.2866	4.7252	4.5917	5.0063	2.8442	3.0210	2.2747	3.8447
H3	1.0962	1.7661		1.7758	2.6933	2.4468	2.1714	2.5083	3.4945	3.7587	5.5960	6.2214	5.8416	6.1262	4.1273	4.2537	3.8446	4.2835
H4	1.0950	1.7804	1.7758		2.7126	2.9810	2.1641	3.0636	2.7842	2.5583	4.6972	5.3944	4.6433	5.3536	3.4689	4.0434	3.0607	3.7473
O5	2.4330	3.3841	2.6933	2.7126		0.9607	1.4232	2.0733	2.3573	2.6034	4.8874	5.8348	5.0632	4.9895	3.7553	4.0273	4.1363	2.5065
H6	2.5997	3.5942	2.4468	2.9810	0.9607		1.9655	2.3413	3.2122	3.4930	5.7368	6.6341	5.9583	5.8636	4.4967	4.6426	4.7784	3.3992
C7	1.5273	2.1800	2.1714	2.1641	1.4232	1.9655		1.1026	1.5250	2.1419	3.9161	4.7343	4.2496	4.2043	2.5653	2.7652	2.8477	2.1289
H8	2.1500	2.4816	2.5083	3.0636	2.0733	2.3413	1.1026		2.1417	3.0447	4.1619	4.8543	4.7379	4.3344	2.7704	2.5151	3.1662	2.4693
C9	2.5480	2.8472	3.4945	2.7842	2.3573	3.2122	1.5250	2.1417		1.0980	2.5388	3.4930	2.7971	2.8047	1.5288	2.1590	2.1643	1.0965
H10	2.7727	3.1895	3.7587	2.5583	2.6034	3.4930	2.1419	3.0447	1.0980		2.8100	3.8043	2.6229	3.1917	2.1658	3.0691	2.4939	1.7608
C11	4.5516	4.2866	5.5960	4.6972	4.8874	5.7368	3.9161	4.1619	2.5388	2.8100		1.0944	1.0954	1.0953	1.5293	2.1590	2.1539	2.7384
H12	5.1989	4.7252	6.2214	5.3944	5.8348	6.6341	4.7343	4.8543	3.4930	3.8043	1.0944		1.7702	1.7705	2.1792	2.5037	2.4883	3.7553
H13	4.7540	4.5917	5.8416	4.6433	5.0632	5.9583	4.2496	4.7379	2.7971	2.6229	1.0954	1.7702		1.7688	2.1773	3.0769	2.5212	3.0705
H14	5.1358	5.0063	6.1262	5.3536	4.9895	5.8636	4.2043	4.3344	2.8047	3.1917	1.0953	1.7705	1.7688		2.1761	2.5151	3.0716	2.5545
C15	3.1239	2.8442	4.1273	3.4689	3.7553	4.4967	2.5653	2.7704	1.5288	2.1658	1.5293	2.1792	2.1773	2.1761		1.0980	1.0967	2.1607
H16	3.4176	3.0210	4.2537	4.0434	4.0273	4.6426	2.7652	2.5151	2.1590	3.0691	2.1590	2.5037	3.0769	2.5151	1.0980		1.7586	2.5377
H17	2.8256	2.2747	3.8446	3.0607	4.1363	4.7784	2.8477	3.1662	2.1643	2.4939	2.1539	2.4883	2.5212	3.0716	1.0967	1.7586		3.0684
H18	3.4668	3.8447	4.2835	3.7473	2.5065	3.3992	2.1289	2.4693	1.0965	1.7608	2.7384	3.7553	3.0705	2.5545	2.1607	2.5377	3.0684

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	111.048	C1	C7	H8	108.595
C1	C7	C9	113.185	H2	C1	H3	107.447
H2	C1	H4	108.803	H2	C1	C7	111.436
H3	C1	H4	108.271	H3	C1	C7	110.645
H4	C1	C7	110.137	O5	C7	H8	109.690
O5	C7	C9	106.130	H6	O5	C7	109.545
C7	C9	H10	108.389	C7	C9	C15	114.287
C7	C9	H18	107.478	H8	C7	C9	108.111
C9	C15	C11	112.234	C9	C15	H16	109.452
C9	C15	H17	109.953	H10	C9	C15	109.993
H10	C9	H18	106.719	C11	C15	H16	109.426
C11	C15	H17	109.104	H12	C11	H13	107.884
H12	C11	H14	107.917	H12	C11	C15	111.235
H13	C11	H14	107.689	H13	C11	C15	111.026
H14	C11	C15	110.938	C15	C9	H18	109.675
H16	C15	H17	106.505

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.544
2	H	0.157
3	H	0.144
4	H	0.172
5	O	-0.535
6	H	0.344
7	C	0.238
8	H	0.124
9	C	-0.433
10	H	0.159
11	C	-0.603
12	H	0.156
13	H	0.156
14	H	0.156
15	C	-0.143
16	H	0.147
17	H	0.144
18	H	0.162

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

	x	y	z	Total
	-0.267	1.531	-0.826	1.760
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.167	-2.176	1.990
y	-2.176	-43.027	0.893
z	1.990	0.893	-40.096

Traceless
	x	y	z
x	5.395	-2.176	1.990
y	-2.176	-4.895	0.893
z	1.990	0.893	-0.500

Polar
3z²-r²	-0.999
x²-y²	6.860
xy	-2.176
xz	1.990
yz	0.893

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

	x	y	z
x	10.877	-0.130	-0.003
y	-0.130	9.185	-0.105
z	-0.003	-0.105	8.617

<r²> (average value of r²) Å²

<r²>	239.072
(<r²>)^1/2	15.462

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

using model chemistry: wB97X-D/6-31+G**

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: wB97X-D/6-31+G**

States and conformations

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