CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-272.893384
Energy at 298.15K	-272.906711
HF Energy	-272.893384
Nuclear repulsion energy

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3859	3660	19.94
2	A'	3150	2988	39.30
3	A'	3074	2916	45.16
4	A'	3068	2910	33.35
5	A'	3060	2902	29.57
6	A'	3042	2885	21.24
7	A'	2996	2842	58.05
8	A'	1567	1487	3.85
9	A'	1547	1468	6.39
10	A'	1539	1460	0.64
11	A'	1529	1451	0.67
12	A'	1526	1448	0.11
13	A'	1492	1415	7.84
14	A'	1450	1375	3.41
15	A'	1437	1363	0.68
16	A'	1382	1311	13.53
17	A'	1320	1252	36.96
18	A'	1259	1194	27.31
19	A'	1151	1092	9.53
20	A'	1114	1057	78.82
21	A'	1094	1038	0.22
22	A'	1064	1009	0.58
23	A'	1025	973	15.59
24	A'	918	871	3.48
25	A'	506	480	12.35
26	A'	371	352	0.09
27	A'	320	304	4.83
28	A'	136	129	1.60
29	A"	3143	2981	67.62
30	A"	3125	2964	56.74
31	A"	3101	2942	13.83
32	A"	3075	2916	5.14
33	A"	3028	2872	63.59
34	A"	1534	1455	7.75
35	A"	1355	1285	0.90
36	A"	1342	1273	0.94
37	A"	1321	1253	0.04
38	A"	1258	1193	0.58
39	A"	1212	1149	1.35
40	A"	1007	955	1.46
41	A"	881	835	0.01
42	A"	790	750	0.50
43	A"	750	711	3.15
44	A"	279	265	129.92
45	A"	243	231	0.82
46	A"	155	147	1.74
47	A"	85	80	6.25
48	A"	75	71	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36878.0 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 34978.8 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 wB97X-D/6-31G*

A	B	C
0.52754	0.03814	0.03678

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.303	-2.801	0.000
H2	2.195	-3.167	0.000
C3	1.412	-1.387	0.000
H4	1.962	-1.036	0.888
H5	1.962	-1.036	-0.888
C6	0.009	-0.803	0.000
H7	-0.524	-1.183	-0.880
H8	-0.524	-1.183	0.880
C9	0.000	0.726	0.000
H10	0.546	1.098	0.879
H11	0.546	1.098	-0.879
C12	-1.411	1.318	0.000
H13	-1.956	0.948	0.878
H14	-1.956	0.948	-0.878
C15	-1.416	2.846	0.000
H16	-0.903	3.241	0.885
H17	-0.903	3.241	-0.885
H18	-2.436	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		0.9640	1.4186	2.0828	2.0828	2.3807	2.5941	2.5941	3.7603	4.0679	4.0679	4.9331	5.0447	5.0447	6.2681	6.4926	6.4926	7.1088
H2	0.9640		1.9446	2.3199	2.3199	3.2197	3.4785	3.4785	4.4691	4.6561	4.6561	5.7549	5.9105	5.9105	7.0141	7.1719	7.1719	7.9092
C3	1.4186	1.9446		1.1018	1.1018	1.5196	2.1361	2.1361	2.5413	2.7742	2.7742	3.9098	4.1913	4.1913	5.0909	5.2493	5.2493	6.0216
H4	2.0828	2.3199	1.1018		1.7758	2.1580	3.0539	2.4900	2.7828	2.5612	3.1116	4.2082	4.3920	4.7338	5.2225	5.1478	5.4444	6.2015
H5	2.0828	2.3199	1.1018	1.7758		2.1580	2.4900	3.0539	2.7828	3.1116	2.5612	4.2082	4.7338	4.3920	5.2225	5.4444	5.1478	6.2015
C6	2.3807	3.2197	1.5196	2.1580	2.1580		1.0969	1.0969	1.5291	2.1618	2.1618	2.5526	2.7746	2.7746	3.9177	4.2386	4.2386	4.7290
H7	2.5941	3.4785	2.1361	3.0539	2.4900	1.0969		1.7605	2.1667	3.0728	2.5192	2.7963	3.1122	2.5679	4.2202	4.7782	4.4403	4.9032
H8	2.5941	3.4785	2.1361	2.4900	3.0539	1.0969	1.7605		2.1667	2.5192	3.0728	2.7963	2.5679	3.1122	4.2202	4.4403	4.7782	4.9032
C9	3.7603	4.4691	2.5413	2.7828	2.7828	1.5291	2.1667	2.1667		1.0995	1.0995	1.5302	2.1557	2.1557	2.5496	2.8145	2.8145	3.5039
H10	4.0679	4.6561	2.7742	2.5612	3.1116	2.1618	3.0728	2.5192	1.0995		1.7583	2.1565	2.5065	3.0611	2.7711	2.5867	3.1308	3.7780
H11	4.0679	4.6561	2.7742	3.1116	2.5612	2.1618	2.5192	3.0728	1.0995	1.7583		2.1565	3.0611	2.5065	2.7711	3.1308	2.5867	3.7780
C12	4.9331	5.7549	3.9098	4.2082	4.2082	2.5526	2.7963	2.7963	1.5302	2.1565	2.1565		1.0979	1.0979	1.5283	2.1767	2.1767	2.1824
H13	5.0447	5.9105	4.1913	4.3920	4.7338	2.7746	3.1122	2.5679	2.1557	2.5065	3.0611	1.0979		1.7561	2.1605	2.5235	3.0782	2.5056
H14	5.0447	5.9105	4.1913	4.7338	4.3920	2.7746	2.5679	3.1122	2.1557	3.0611	2.5065	1.0979	1.7561		2.1605	3.0782	2.5235	2.5056
C15	6.2681	7.0141	5.0909	5.2225	5.2225	3.9177	4.2202	4.2202	2.5496	2.7711	2.7711	1.5283	2.1605	2.1605		1.0961	1.0961	1.0950
H16	6.4926	7.1719	5.2493	5.1478	5.4444	4.2386	4.7782	4.4403	2.8145	2.5867	3.1308	2.1767	2.5235	3.0782	1.0961		1.7693	1.7700
H17	6.4926	7.1719	5.2493	5.4444	5.1478	4.2386	4.4403	4.7782	2.8145	3.1308	2.5867	2.1767	3.0782	2.5235	1.0961	1.7693		1.7700
H18	7.1088	7.9092	6.0216	6.2015	6.2015	4.7290	4.9032	4.9032	3.5039	3.7780	3.7780	2.1824	2.5056	2.5056	1.0950	1.7700	1.7700

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	110.832	O1	C3	H5	110.832
O1	C3	C6	108.192	H2	O1	C3	107.881
C3	C6	H7	108.367	C3	C6	H8	108.367
C3	C6	C9	112.937	H4	C3	H5	107.394
H4	C3	C6	109.795	H5	C3	C6	109.795
C6	C9	H10	109.574	C6	C9	H11	109.574
C6	C9	C12	113.101	H7	C6	H8	106.733
H7	C6	C9	110.112	H8	C6	C9	110.112
C9	C12	H13	109.113	C9	C12	H14	109.113
C9	C12	C15	112.942	H10	C9	H11	106.183
H10	C9	C12	109.086	H11	C9	C12	109.086
C12	C15	H16	110.996	C12	C15	H17	110.996
C12	C15	H18	111.528	H13	C12	H14	106.215
H13	C12	C15	109.617	H14	C12	C15	109.617
H16	C15	H17	107.622	H16	C15	H18	107.764
H17	C15	H18	107.764

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.640
2	H	0.407
3	C	-0.055
4	H	0.132
5	H	0.132
6	C	-0.308
7	H	0.165
8	H	0.165
9	C	-0.299
10	H	0.147
11	H	0.147
12	C	-0.292
13	H	0.154
14	H	0.154
15	C	-0.495
16	H	0.160
17	H	0.160
18	H	0.164

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

	x	y	z	Total
	1.312	0.743	0.000	1.507
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.079	-4.129	0.000
y	-4.129	-42.567	0.000
z	0.000	0.000	-39.167

Traceless
	x	y	z
x	6.788	-4.129	0.000
y	-4.129	-5.944	0.000
z	0.000	0.000	-0.845

Polar
3z²-r²	-1.689
x²-y²	8.488
xy	-4.129
xz	0.000
yz	0.000

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

	x	y	z
x	8.596	-1.030	0.000
y	-1.030	9.488	0.000
z	0.000	0.000	7.588

<r²> (average value of r²) Å²

<r²>	300.677
(<r²>)^1/2	17.340

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

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

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: wB97X-D/6-31G*

States and conformations

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