CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-271.208394
Energy at 298.15K	-271.222234
Nuclear repulsion energy	255.129904

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 HF/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4149	3767	44.14
2	A	3266	2965	40.89
3	A	3246	2947	108.60
4	A	3243	2945	66.21
5	A	3237	2939	33.74
6	A	3223	2926	23.53
7	A	3197	2903	3.99
8	A	3177	2885	30.40
9	A	3171	2879	27.82
10	A	3171	2879	49.67
11	A	3161	2871	36.48
12	A	3125	2838	55.50
13	A	1612	1463	5.11
14	A	1604	1456	0.86
15	A	1597	1450	1.90
16	A	1595	1448	8.30
17	A	1593	1446	2.00
18	A	1586	1440	0.48
19	A	1554	1411	16.39
20	A	1536	1395	29.24
21	A	1527	1386	1.82
22	A	1505	1366	4.38
23	A	1488	1351	5.24
24	A	1426	1295	3.79
25	A	1418	1288	24.33
26	A	1384	1256	12.35
27	A	1342	1218	25.83
28	A	1279	1162	30.21
29	A	1245	1130	39.33
30	A	1191	1082	41.04
31	A	1162	1055	1.41
32	A	1114	1011	3.12
33	A	1078	979	4.09
34	A	1043	947	12.86
35	A	978	888	14.61
36	A	938	851	0.39
37	A	893	811	0.24
38	A	799	726	1.79
39	A	527	479	9.60
40	A	482	438	2.32
41	A	443	402	7.71
42	A	341	310	0.27
43	A	323	293	123.40
44	A	280	254	0.95
45	A	262	238	0.91
46	A	198	180	1.89
47	A	118	108	0.01
48	A	82	75	0.54

Unscaled Zero Point Vibrational Energy (zpe) 38452.4 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 34914.8 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 HF/cc-pVDZ

A	B	C
0.23534	0.05763	0.04972

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.549	1.282	0.202
H2	-0.906	2.095	-0.139
H3	-2.562	1.497	-0.151
H4	-1.566	1.281	1.295
O5	-1.964	-1.090	0.084
H6	-2.832	-0.898	-0.235
C7	-1.080	-0.070	-0.323
H8	-1.051	-0.030	-1.420
C9	0.297	-0.488	0.178
H10	0.273	-0.521	1.273
C11	2.816	-0.148	0.138
H12	3.625	0.499	-0.209
H13	2.885	-0.215	1.227
H14	2.991	-1.149	-0.266
C15	1.454	0.391	-0.295
H16	1.429	0.470	-1.388
H17	1.338	1.408	0.089
H18	0.461	-1.516	-0.156

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0911	1.0942	1.0926	2.4104	2.5670	1.5239	2.1446	2.5576	2.7773	4.5939	5.2492	4.7912	5.1715	3.1722	3.4725	2.8926	3.4633
H2	1.0911		1.7607	1.7753	3.3629	3.5603	2.1792	2.4851	2.8667	3.1971	4.3546	4.8047	4.6450	5.0723	2.9156	3.1071	2.3582	3.8605
H3	1.0942	1.7607		1.7688	2.6653	2.4116	2.1635	2.4948	3.4963	3.7594	5.6316	6.2675	5.8741	6.1527	4.1687	4.3031	3.9090	4.2678
H4	1.0926	1.7753	1.7688		2.6917	2.9486	2.1627	3.0582	2.8015	2.5745	4.7522	5.4607	4.6966	5.3957	3.5275	4.1019	3.1474	3.7466
O5	2.4104	3.3629	2.6653	2.6917		0.9451	1.4095	2.0539	2.3417	2.5956	4.8717	5.8174	5.0582	4.9679	3.7442	4.0141	4.1406	2.4734
H6	2.5670	3.5603	2.4116	2.9486	0.9451		1.9400	2.3083	3.1833	3.4722	5.7098	6.6065	5.9411	5.8291	4.4765	4.6218	4.7769	3.3514
C7	1.5239	2.1792	2.1635	2.1627	1.4095	1.9400		1.0983	1.5240	2.1395	3.9238	4.7406	4.2599	4.2124	2.5761	2.7790	2.8641	2.1195
H8	2.1446	2.4851	2.4948	3.0582	2.0539	2.3083	1.0983		2.1406	3.0401	4.1708	4.8594	4.7474	4.3504	2.7786	2.5308	3.1709	2.4679
C9	2.5576	2.8667	3.4963	2.8015	2.3417	3.1833	1.5240	2.1406		1.0950	2.5416	3.4922	2.8058	2.8094	1.5278	2.1565	2.1649	1.0933
H10	2.7773	3.1971	3.7594	2.5745	2.5956	3.4722	2.1395	3.0401	1.0950		2.8096	3.8040	2.6310	3.1867	2.1642	3.0651	2.5015	1.7513
C11	4.5939	4.3546	5.6316	4.7522	4.8717	5.7098	3.9238	4.1708	2.5416	2.8096		1.0923	1.0934	1.0932	1.5269	2.1521	2.1468	2.7390
H12	5.2492	4.8047	6.2675	5.4607	5.8174	6.6065	4.7406	4.8594	3.4922	3.8040	1.0923		1.7654	1.7658	2.1750	2.4922	2.4789	3.7511
H13	4.7912	4.6450	5.8741	4.6966	5.0582	5.9411	4.2599	4.7474	2.8058	2.6310	1.0934	1.7654		1.7647	2.1750	3.0699	2.5146	3.0796
H14	5.1715	5.0723	6.1527	5.3957	4.9679	5.8291	4.2124	4.3504	2.8094	3.1867	1.0932	1.7658	1.7647		2.1756	2.5134	3.0656	2.5594
C15	3.1722	2.9156	4.1687	3.5275	3.7442	4.4765	2.5761	2.7786	1.5278	2.1642	1.5269	2.1750	2.1750	2.1756		1.0958	1.0938	2.1541
H16	3.4725	3.1071	4.3031	4.1019	4.0141	4.6218	2.7790	2.5308	2.1565	3.0651	2.1521	2.4922	3.0699	2.5134	1.0958		1.7516	2.5292
H17	2.8926	2.3582	3.9090	3.1474	4.1406	4.7769	2.8641	3.1709	2.1649	2.5015	2.1468	2.4789	2.5146	3.0656	1.0938	1.7516		3.0626
H18	3.4633	3.8605	4.2678	3.7466	2.4734	3.3514	2.1195	2.4679	1.0933	1.7513	2.7390	3.7511	3.0796	2.5594	2.1541	2.5292	3.0626

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	110.447	C1	C7	H8	108.652
C1	C7	C9	114.095	H2	C1	H3	107.353
H2	C1	H4	108.778	H2	C1	C7	111.822
H3	C1	H4	107.971	H3	C1	C7	110.376
H4	C1	C7	110.410	O5	C7	H8	109.341
O5	C7	C9	105.861	H6	O5	C7	109.372
C7	C9	H10	108.436	C7	C9	C15	115.154
C7	C9	H18	107.003	H8	C7	C9	108.336
C9	C15	C11	112.614	C9	C15	H16	109.462
C9	C15	H17	110.241	H10	C9	C15	110.109
H10	C9	H18	106.315	C11	C15	H16	109.177
C11	C15	H17	108.882	H12	C11	H13	107.748
H12	C11	H14	107.798	H12	C11	C15	111.190
H13	C11	H14	107.619	H13	C11	C15	111.129
H14	C11	C15	111.187	C15	C9	H18	109.421
H16	C15	H17	106.260

Electronic energy levels

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

Number	Element	Mulliken	CHELPG
1	C	-0.015	-0.280
2	H	0.030	0.045
3	H	0.017	0.054
4	H	0.036	0.072
5	O	-0.361	-0.730
6	H	0.147	0.417
7	C	0.106	0.473
8	H	0.002	-0.066
9	C	-0.024	-0.034
10	H	0.027	0.027
11	C	-0.024	-0.139
12	H	0.027	0.034
13	H	0.029	0.023
14	H	0.029	0.030
15	C	-0.108	0.084
16	H	0.023	-0.024
17	H	0.028	-0.011
18	H	0.032	0.024

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

	x	y	z	Total
	-0.394	1.286	-0.849	1.590
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.446	-1.543	2.037
y	-1.543	-42.662	0.922
z	2.037	0.922	-39.886

Traceless
	x	y	z
x	4.828	-1.543	2.037
y	-1.543	-4.496	0.922
z	2.037	0.922	-0.332

Polar
3z²-r²	-0.663
x²-y²	6.216
xy	-1.543
xz	2.037
yz	0.922

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

	x	y	z
x	9.853	-0.143	0.073
y	-0.143	8.124	-0.068
z	0.073	-0.068	7.724

<r²> (average value of r²) Å²

<r²>	239.388
(<r²>)^1/2	15.472

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

using model chemistry: HF/cc-pVDZ

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: HF/cc-pVDZ

States and conformations

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