CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-271.296468
Energy at 298.15K	-271.310153
HF Energy	-271.296468
Nuclear repulsion energy	245.676072

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4184	3793	59.13
2	A'	3213	2912	64.13
3	A'	3164	2868	63.58
4	A'	3153	2858	39.59
5	A'	3146	2852	44.39
6	A'	3137	2843	46.47
7	A'	3125	2832	23.94
8	A'	1652	1498	3.24
9	A'	1630	1478	6.25
10	A'	1620	1468	0.01
11	A'	1611	1460	1.02
12	A'	1607	1457	0.68
13	A'	1592	1443	7.68
14	A'	1541	1397	1.01
15	A'	1535	1391	2.19
16	A'	1480	1342	8.90
17	A'	1403	1272	25.16
18	A'	1330	1206	53.41
19	A'	1209	1096	1.89
20	A'	1174	1064	110.48
21	A'	1130	1024	0.33
22	A'	1093	991	0.41
23	A'	1069	969	10.27
24	A'	956	867	2.10
25	A'	532	482	12.39
26	A'	387	351	0.11
27	A'	337	306	4.50
28	A'	146	132	1.58
29	A"	3213	2912	186.33
30	A"	3203	2904	14.13
31	A"	3173	2876	5.54
32	A"	3150	2855	15.35
33	A"	3146	2851	28.15
34	A"	1614	1463	6.20
35	A"	1443	1308	0.48
36	A"	1432	1298	0.35
37	A"	1409	1277	0.26
38	A"	1344	1218	0.77
39	A"	1294	1173	2.08
40	A"	1062	962	0.84
41	A"	927	840	0.10
42	A"	827	749	0.37
43	A"	785	712	1.88
44	A"	281	254	121.33
45	A"	262	238	2.80
46	A"	165	149	1.99
47	A"	106	96	4.25
48	A"	84	76	2.30

Unscaled Zero Point Vibrational Energy (zpe) 38536.9 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 34929.8 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/Def2TZVPP

A	B	C
0.53767	0.03826	0.03692

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.302	-2.798	0.000
H2	2.158	-3.180	0.000
C3	1.400	-1.394	0.000
H4	1.951	-1.066	0.877
H5	1.951	-1.066	-0.877
C6	0.005	-0.802	0.000
H7	-0.525	-1.175	-0.870
H8	-0.525	-1.175	0.870
C9	0.000	0.723	0.000
H10	0.542	1.087	0.869
H11	0.542	1.087	-0.869
C12	-1.403	1.325	0.000
H13	-1.946	0.964	0.868
H14	-1.946	0.964	-0.868
C15	-1.404	2.850	0.000
H16	-0.897	3.241	0.875
H17	-0.897	3.241	-0.875
H18	-2.413	3.245	0.000

Atom - Atom Distances (Å)

	O1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
O1		0.9379	1.4068	2.0465	2.0465	2.3802	2.5941	2.5941	3.7539	4.0528	4.0528	4.9311	5.0454	5.0454	6.2625	6.4864	6.4864	7.0933
H2	0.9379		1.9401	2.2979	2.2979	3.2084	3.4612	3.4612	4.4605	4.6453	4.6453	5.7431	5.8972	5.8972	7.0039	7.1652	7.1652	7.8855
C3	1.4068	1.9401		1.0863	1.0863	1.5161	2.1244	2.1244	2.5387	2.7658	2.7658	3.9057	4.1851	4.1851	5.0872	5.2474	5.2474	6.0054
H4	2.0465	2.2979	1.0863		1.7536	2.1514	3.0327	2.4791	2.7891	2.5735	3.1099	4.2118	4.3947	4.7284	5.2313	5.1645	5.4535	6.1972
H5	2.0465	2.2979	1.0863	1.7536		2.1514	2.4791	3.0327	2.7891	3.1099	2.5735	4.2118	4.7284	4.3947	5.2313	5.4535	5.1645	6.1972
C6	2.3802	3.2084	1.5161	2.1514	2.1514		1.0847	1.0847	1.5254	2.1481	2.1481	2.5510	2.7712	2.7712	3.9144	4.2343	4.2343	4.7143
H7	2.5941	3.4612	2.1244	3.0327	2.4791	1.0847		1.7398	2.1530	3.0466	2.5014	2.7890	3.1009	2.5680	4.2105	4.7631	4.4319	4.8842
H8	2.5941	3.4612	2.1244	2.4791	3.0327	1.0847	1.7398		2.1530	2.5014	3.0466	2.7890	2.5680	3.1009	4.2105	4.4319	4.7631	4.8842
C9	3.7539	4.4605	2.5387	2.7891	2.7891	1.5254	2.1530	2.1530		1.0873	1.0873	1.5265	2.1444	2.1444	2.5485	2.8129	2.8129	3.4903
H10	4.0528	4.6453	2.7658	2.5735	3.1099	2.1481	3.0466	2.5014	1.0873		1.7385	2.1437	2.4913	3.0373	2.7662	2.5910	3.1235	3.7611
H11	4.0528	4.6453	2.7658	3.1099	2.5735	2.1481	2.5014	3.0466	1.0873	1.7385		2.1437	3.0373	2.4913	2.7662	3.1235	2.5910	3.7611
C12	4.9311	5.7431	3.9057	4.2118	4.2118	2.5510	2.7890	2.7890	1.5265	2.1437	2.1437		1.0859	1.0859	1.5244	2.1660	2.1660	2.1692
H13	5.0454	5.8972	4.1851	4.3947	4.7284	2.7712	3.1009	2.5680	2.1444	2.4913	3.0373	1.0859		1.7364	2.1453	2.5067	3.0534	2.4845
H14	5.0454	5.8972	4.1851	4.7284	4.3947	2.7712	2.5680	3.1009	2.1444	3.0373	2.4913	1.0859	1.7364		2.1453	3.0534	2.5067	2.4845
C15	6.2625	7.0039	5.0872	5.2313	5.2313	3.9144	4.2105	4.2105	2.5485	2.7662	2.7662	1.5244	2.1453	2.1453		1.0845	1.0845	1.0834
H16	6.4864	7.1652	5.2474	5.1645	5.4535	4.2343	4.7631	4.4319	2.8129	2.5910	3.1235	2.1660	2.5067	3.0534	1.0845		1.7504	1.7502
H17	6.4864	7.1652	5.2474	5.4535	5.1645	4.2343	4.4319	4.7631	2.8129	3.1235	2.5910	2.1660	3.0534	2.5067	1.0845	1.7504		1.7502
H18	7.0933	7.8855	6.0054	6.1972	6.1972	4.7143	4.8842	4.8842	3.4903	3.7611	3.7611	2.1692	2.4845	2.4845	1.0834	1.7502	1.7502

picture of 1-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	109.677	O1	C3	H5	109.677
O1	C3	C6	108.983	H2	O1	C3	110.066
C3	C6	H7	108.395	C3	C6	H8	108.395
C3	C6	C9	113.167	H4	C3	H5	107.629
H4	C3	C6	110.430	H5	C3	C6	110.430
C6	C9	H10	109.465	C6	C9	H11	109.465
C6	C9	C12	113.412	H7	C6	H8	106.640
H7	C6	C9	110.007	H8	C6	C9	110.007
C9	C12	H13	109.175	C9	C12	H14	109.175
C9	C12	C15	113.297	H10	C9	H11	106.159
H10	C9	C12	109.041	H11	C9	C12	109.041
C12	C15	H16	111.128	C12	C15	H17	111.128
C12	C15	H18	111.446	H13	C12	H14	106.166
H13	C12	C15	109.390	H14	C12	C15	109.390
H16	C15	H17	107.614	H16	C15	H18	107.672
H17	C15	H18	107.672

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.409
2	H	0.193
3	C	0.123
4	H	0.029
5	H	0.029
6	C	-0.013
7	H	0.035
8	H	0.035
9	C	-0.086
10	H	0.030
11	H	0.030
12	C	-0.022
13	H	0.029
14	H	0.029
15	C	-0.185
16	H	0.047
17	H	0.047
18	H	0.061

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

	x	y	z	Total
	1.278	0.822	0.000	1.520
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.076	-3.859	0.000
y	-3.859	-44.185	0.000
z	0.000	0.000	-39.705

Traceless
	x	y	z
x	6.870	-3.859	0.000
y	-3.859	-6.795	0.000
z	0.000	0.000	-0.074

Polar
3z²-r²	-0.149
x²-y²	9.110
xy	-3.859
xz	0.000
yz	0.000

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

	x	y	z
x	9.333	-1.063	0.000
y	-1.063	10.453	0.000
z	0.000	0.000	8.165

<r²> (average value of r²) Å²

<r²>	300.175
(<r²>)^1/2	17.326

All results from a given calculation for C₅H₁₂O (1-Pentanol)

using model chemistry: HF/Def2TZVPP

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 (1-Pentanol)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₁₂O (1-Pentanol)