CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-272.778485
Energy at 298.15K	-272.791845
HF Energy	-272.778485
Nuclear repulsion energy	259.602097

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3878	3727	23.19
2	A	3136	3014	22.79
3	A	3117	2996	27.90
4	A	3114	2993	46.84
5	A	3106	2985	49.27
6	A	3082	2963	15.22
7	A	3074	2955	0.52
8	A	3046	2928	40.55
9	A	3044	2925	39.83
10	A	3038	2919	13.46
11	A	3035	2917	13.02
12	A	2955	2840	45.79
13	A	1505	1447	7.98
14	A	1503	1444	6.68
15	A	1493	1435	8.21
16	A	1490	1432	6.88
17	A	1476	1418	4.09
18	A	1465	1408	0.55
19	A	1437	1381	10.45
20	A	1408	1354	1.96
21	A	1402	1347	5.78
22	A	1394	1340	11.93
23	A	1368	1314	0.18
24	A	1327	1276	15.11
25	A	1310	1259	1.31
26	A	1283	1233	7.14
27	A	1255	1206	27.67
28	A	1180	1135	27.27
29	A	1161	1115	3.68
30	A	1101	1058	5.60
31	A	1079	1037	24.27
32	A	1043	1003	3.25
33	A	1030	990	1.30
34	A	985	947	50.97
35	A	942	905	9.56
36	A	865	832	4.01
37	A	782	751	1.58
38	A	769	739	0.26
39	A	497	477	3.20
40	A	478	459	7.13
41	A	398	382	1.49
42	A	309	297	5.30
43	A	272	262	71.43
44	A	236	227	36.71
45	A	213	204	2.36
46	A	189	182	0.05
47	A	110	106	1.37
48	A	95	91	0.17

Unscaled Zero Point Vibrational Energy (zpe) 36234.9 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 34825.4 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 HSEh1PBE/cc-pVTZ

A	B	C
0.24887	0.06372	0.05541

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.029	0.208
C2	-1.271	-0.673	-0.254
C3	1.250	-0.711	-0.222
C4	-2.545	-0.027	0.261
C5	2.536	-0.046	0.241
O6	-0.048	1.345	-0.327
H7	-0.023	0.083	1.309
H8	-1.220	-1.718	0.067
H9	-1.270	-0.679	-1.349
H10	1.244	-0.795	-1.313
H11	1.202	-1.730	0.176
H12	-3.430	-0.545	-0.111
H13	-2.583	-0.049	1.353
H14	-2.602	1.015	-0.053
H15	3.411	-0.628	-0.051
H16	2.657	0.947	-0.200
H17	2.559	0.061	1.329
H18	0.672	1.850	0.055

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5165	1.5224	2.5375	2.5460	1.4211	1.1024	2.1300	2.1252	2.1355	2.1353	3.4838	2.8189	2.7872	3.4922	2.8490	2.8022	1.9498
C2	1.5165		2.5218	1.5188	3.8899	2.3609	2.1382	1.0938	1.0946	2.7313	2.7231	2.1677	2.1671	2.1596	4.6869	4.2496	4.2092	3.1991
C3	1.5224	2.5218		3.8867	1.5197	2.4344	2.1435	2.6828	2.7612	1.0943	1.0944	4.6846	4.1970	4.2253	2.1694	2.1748	2.1712	2.6401
C4	2.5375	1.5188	3.8867		5.0811	2.9089	2.7329	2.1568	2.1552	4.1742	4.1164	1.0912	1.0930	1.0899	5.9947	5.3128	5.2155	3.7298
C5	2.5460	3.8899	1.5197	5.0811		2.9892	2.7761	4.1147	4.1730	2.1549	2.1495	5.9973	5.2387	5.2551	1.0909	1.0930	1.0935	2.6653
O6	1.4211	2.3609	2.4344	2.9089	2.9892		2.0662	3.3026	2.5762	2.6875	3.3571	3.8802	3.3456	2.5900	3.9924	2.7377	3.3448	0.9583
H7	1.1024	2.1382	2.1435	2.7329	2.7761	2.0662		2.4930	3.0330	3.0411	2.4636	3.7440	2.5637	3.0622	3.7616	3.1952	2.5828	2.2756
H8	2.1300	1.0938	2.6828	2.1568	4.1147	3.3026	2.4930		1.7564	2.9707	2.4239	2.5083	2.5093	3.0648	4.7590	4.7120	4.3634	4.0377
H9	2.1252	1.0946	2.7612	2.1552	4.1730	2.5762	3.0330	1.7564		2.5169	3.0882	2.4932	3.0700	2.5153	4.8583	4.4033	4.7310	3.4839
H10	2.1355	2.7313	1.0943	4.1742	2.1549	2.6875	3.0411	2.9707	2.5169		1.7582	4.8325	4.7235	4.4338	2.5136	2.5038	3.0725	3.0318
H11	2.1353	2.7231	1.0944	4.1164	2.1495	3.3571	2.4636	2.4239	3.0882	1.7582		4.7894	4.3053	4.6967	2.4795	3.0701	2.5261	3.6207
H12	3.4838	2.1677	4.6846	1.0912	5.9973	3.8802	3.7440	2.5083	2.4932	4.8325	4.7894		1.7632	1.7671	6.8422	6.2682	6.1899	4.7526
H13	2.8189	2.1671	4.1970	1.0930	5.2387	3.3456	2.5637	2.5093	3.0700	4.7235	4.3053	1.7632		1.7640	6.1839	5.5560	5.1438	3.9859
H14	2.7872	2.1596	4.2253	1.0899	5.2551	2.5900	3.0622	3.0648	2.5153	4.4338	4.6967	1.7671	1.7640		6.2343	5.2624	5.4281	3.3806
H15	3.4922	4.6869	2.1694	5.9947	1.0909	3.9924	3.7616	4.7590	4.8583	2.5136	2.4795	6.8422	6.1839	6.2343		1.7526	1.7617	3.6956
H16	2.8490	4.2496	2.1748	5.3128	1.0930	2.7377	3.1952	4.7120	4.4033	2.5038	3.0701	6.2682	5.5560	5.2624	1.7526		1.7695	2.1962
H17	2.8022	4.2092	2.1712	5.2155	1.0935	3.3448	2.5828	4.3634	4.7310	3.0725	2.5261	6.1899	5.1438	5.4281	1.7617	1.7695		2.8956
H18	1.9498	3.1991	2.6401	3.7298	2.6653	0.9583	2.2756	4.0377	3.4839	3.0318	3.6207	4.7526	3.9859	3.3806	3.6956	2.1962	2.8956

picture of 3-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.433	C1	C2	H8	108.278
C1	C2	H9	107.861	C1	C3	C5	113.637
C1	C3	H10	108.280	C1	C3	H11	108.262
C1	O6	H18	108.489	C2	C1	C3	112.162
C2	C1	O6	106.918	C2	C1	H7	108.423
C2	C4	H12	111.242	C2	C4	H13	111.089
C2	C4	H14	110.678	C3	C1	O6	111.549
C3	C1	H7	108.439	C3	C5	H15	111.340
C3	C5	H16	111.648	C3	C5	H17	111.331
C4	C2	H8	110.224	C4	C2	H9	110.043
C5	C3	H10	109.979	C5	C3	H11	109.555
O6	C1	H7	109.276	H8	C2	H9	106.752
H10	C3	H11	106.893	H12	C4	H13	107.649
H12	C4	H14	108.220	H13	C4	H14	107.821
H15	C5	H16	106.739	H15	C5	H17	107.508
H16	C5	H17	108.049

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.123
2	C	-0.158
3	C	-0.149
4	C	-0.305
5	C	-0.326
6	O	-0.343
7	H	0.048
8	H	0.085
9	H	0.086
10	H	0.088
11	H	0.081
12	H	0.096
13	H	0.084
14	H	0.109
15	H	0.106
16	H	0.084
17	H	0.097
18	H	0.195

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

	x	y	z	Total
	1.120	-0.531	0.847	1.502
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.558	2.079	0.222
y	2.079	-39.374	1.275
z	0.222	1.275	-40.244

Traceless
	x	y	z
x	0.251	2.079	0.222
y	2.079	0.527	1.275
z	0.222	1.275	-0.778

Polar
3z²-r²	-1.555
x²-y²	-0.184
xy	2.079
xz	0.222
yz	1.275

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

	x	y	z
x	11.518	0.090	0.044
y	0.090	9.202	0.148
z	0.044	0.148	8.746

<r²> (average value of r²) Å²

<r²>	223.201
(<r²>)^1/2	14.940

All results from a given calculation for C₅H₁₂O (3-Pentanol)

using model chemistry: HSEh1PBE/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 (3-Pentanol)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₂O (3-Pentanol)