CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-273.004018
Energy at 298.15K	-273.017512
HF Energy	-273.004018
Nuclear repulsion energy	255.510972

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3901	3730	20.15
2	A	3138	3000	26.77
3	A	3126	2989	34.89
4	A	3120	2983	55.12
5	A	3117	2980	44.89
6	A	3098	2962	23.58
7	A	3071	2936	2.24
8	A	3050	2916	45.19
9	A	3049	2915	36.90
10	A	3046	2912	20.19
11	A	3039	2905	8.04
12	A	2983	2851	48.93
13	A	1522	1455	5.68
14	A	1511	1445	6.95
15	A	1508	1442	1.69
16	A	1504	1438	3.83
17	A	1499	1433	7.06
18	A	1483	1418	0.85
19	A	1433	1370	15.87
20	A	1426	1363	2.00
21	A	1417	1355	28.57
22	A	1402	1340	2.46
23	A	1378	1317	3.79
24	A	1336	1277	1.91
25	A	1321	1263	14.41
26	A	1297	1240	13.82
27	A	1255	1199	12.31
28	A	1193	1141	14.55
29	A	1161	1110	33.66
30	A	1111	1062	55.23
31	A	1102	1054	0.95
32	A	1056	1009	3.04
33	A	1016	972	2.50
34	A	974	931	10.87
35	A	926	885	19.64
36	A	883	844	0.86
37	A	847	810	0.12
38	A	760	727	2.81
39	A	494	472	7.13
40	A	456	436	1.42
41	A	418	399	8.54
42	A	327	312	0.52
43	A	280	267	0.59
44	A	278	265	105.00
45	A	232	222	2.65
46	A	187	179	1.50
47	A	107	102	0.41
48	A	96	92	0.28

Unscaled Zero Point Vibrational Energy (zpe) 36465.4 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 34860.9 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/cc-pVTZ

A	B	C
0.23518	0.05819	0.05005

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.494	1.296	0.202
H2	-0.823	2.081	-0.146
H3	-2.500	1.546	-0.142
H4	-1.496	1.291	1.292
O5	-1.987	-1.076	0.091
H6	-2.862	-0.852	-0.224
C7	-1.077	-0.070	-0.326
H8	-1.043	-0.025	-1.423
C9	0.292	-0.508	0.170
H10	0.265	-0.552	1.262
C11	2.798	-0.159	0.135
H12	3.605	0.498	-0.190
H13	2.861	-0.257	1.220
H14	2.972	-1.145	-0.298
C15	1.438	0.386	-0.287
H16	1.407	0.489	-1.375
H17	1.311	1.391	0.123
H18	0.459	-1.528	-0.183

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0904	1.0920	1.0908	2.4250	2.5812	1.5223	2.1413	2.5386	2.7633	4.5321	5.1757	4.7341	5.1143	3.1086	3.3996	2.8083	3.4547
H2	1.0904		1.7609	1.7738	3.3735	3.5730	2.1735	2.4726	2.8363	3.1782	4.2664	4.7018	4.5713	4.9831	2.8289	3.0033	2.2589	3.8300
H3	1.0920	1.7609		1.7695	2.6819	2.4260	2.1610	2.4956	3.4800	3.7445	5.5721	6.1941	5.8173	6.1001	4.1077	4.2315	3.8237	4.2667
H4	1.0908	1.7738	1.7695		2.7001	2.9594	2.1557	3.0511	2.7739	2.5499	4.6774	5.3705	4.6241	5.3320	3.4527	4.0237	3.0428	3.7344
O5	2.4250	3.3735	2.6819	2.7001		0.9566	1.4191	2.0702	2.3501	2.5922	4.8719	5.8157	5.0443	4.9748	3.7430	4.0148	4.1187	2.5019
H6	2.5812	3.5730	2.4260	2.9594	0.9566		1.9514	2.3297	3.1970	3.4754	5.7131	6.6060	5.9318	5.8420	4.4749	4.6205	4.7501	3.3890
C7	1.5223	2.1735	2.1610	2.1557	1.4191	1.9514		1.0985	1.5201	2.1343	3.9027	4.7177	4.2340	4.1894	2.5561	2.7541	2.8351	2.1223
H8	2.1413	2.4726	2.4956	3.0511	2.0702	2.3297	1.0985		2.1337	3.0331	4.1470	4.8371	4.7200	4.3181	2.7597	2.5045	3.1522	2.4606
C9	2.5386	2.8363	3.4800	2.7739	2.3501	3.1970	1.5201	2.1337		1.0936	2.5300	3.4806	2.7863	2.7943	1.5234	2.1502	2.1552	1.0921
H10	2.7633	3.1782	3.7445	2.5499	2.5922	3.4754	2.1343	3.0331	1.0936		2.7996	3.7897	2.6123	3.1799	2.1574	3.0565	2.4832	1.7540
C11	4.5321	4.2664	5.5721	4.6774	4.8719	5.7131	3.9027	4.1470	2.5300	2.7996		1.0901	1.0911	1.0910	1.5244	2.1522	2.1471	2.7288
H12	5.1757	4.7018	6.1941	5.3705	5.8157	6.6060	4.7177	4.8371	3.4806	3.7897	1.0901		1.7637	1.7641	2.1717	2.4964	2.4806	3.7420
H13	4.7341	4.5713	5.8173	4.6241	5.0443	5.9318	4.2340	4.7200	2.7863	2.6123	1.0911	1.7637		1.7620	2.1697	3.0661	2.5134	3.0581
H14	5.1143	4.9831	6.1001	5.3320	4.9748	5.8420	4.1894	4.3181	2.7943	3.1799	1.0910	1.7641	1.7620		2.1677	2.5056	3.0602	2.5452
C15	3.1086	2.8289	4.1077	3.4527	3.7430	4.4749	2.5561	2.7597	1.5234	2.1574	1.5244	2.1717	2.1697	2.1677		1.0935	1.0921	2.1527
H16	3.3996	3.0033	4.2315	4.0237	4.0148	4.6205	2.7541	2.5045	2.1502	3.0565	2.1522	2.4964	3.0661	2.5056	1.0935		1.7511	2.5277
H17	2.8083	2.2589	3.8237	3.0428	4.1187	4.7501	2.8351	3.1522	2.1552	2.4832	2.1471	2.4806	2.5134	3.0602	1.0921	1.7511		3.0559
H18	3.4547	3.8300	4.2667	3.7344	2.5019	3.3890	2.1223	2.4606	1.0921	1.7540	2.7288	3.7420	3.0581	2.5452	2.1527	2.5277	3.0559

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	111.016	C1	C7	H8	108.500
C1	C7	C9	113.107	H2	C1	H3	107.579
H2	C1	H4	108.820	H2	C1	C7	111.525
H3	C1	H4	108.318	H3	C1	C7	110.427
H4	C1	C7	110.076	O5	C7	H8	109.979
O5	C7	C9	106.120	H6	O5	C7	108.886
C7	C9	H10	108.375	C7	C9	C15	114.246
C7	C9	H18	107.541	H8	C7	C9	108.053
C9	C15	C11	112.224	C9	C15	H16	109.406
C9	C15	H17	109.883	H10	C9	C15	109.966
H10	C9	H18	106.736	C11	C15	H16	109.494
C11	C15	H17	109.174	H12	C11	H13	107.915
H12	C11	H14	107.952	H12	C11	C15	111.245
H13	C11	H14	107.694	H13	C11	C15	111.019
H14	C11	C15	110.868	C15	C9	H18	109.683
H16	C15	H17	106.495

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.294
2	H	0.089
3	H	0.082
4	H	0.099
5	O	-0.326
6	H	0.181
7	C	0.092
8	H	0.067
9	C	-0.169
10	H	0.097
11	C	-0.278
12	H	0.092
13	H	0.086
14	H	0.086
15	C	-0.184
16	H	0.088
17	H	0.091
18	H	0.101

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

	x	y	z	Total
	-0.332	1.310	-0.719	1.531
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.121	-1.753	1.692
y	-1.753	-42.330	0.754
z	1.692	0.754	-39.707

Traceless
	x	y	z
x	4.897	-1.753	1.692
y	-1.753	-4.416	0.754
z	1.692	0.754	-0.481

Polar
3z²-r²	-0.963
x²-y²	6.209
xy	-1.753
xz	1.692
yz	0.754

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

	x	y	z
x	11.285	-0.196	0.053
y	-0.196	9.293	-0.089
z	0.053	-0.089	8.666

<r²> (average value of r²) Å²

<r²>	237.575
(<r²>)^1/2	15.413

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

using model chemistry: wB97X-D/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: wB97X-D/cc-pVTZ

States and conformations

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