CCCBDB calculation results Page

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

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-271.282581
Energy at 298.15K	-271.296273
Nuclear repulsion energy	245.633614

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/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4201	3817	61.87
2	A'	3208	2915	63.41
3	A'	3159	2870	59.97
4	A'	3149	2861	39.66
5	A'	3141	2854	45.20
6	A'	3132	2846	47.07
7	A'	3120	2835	20.80
8	A'	1651	1500	3.58
9	A'	1630	1481	6.56
10	A'	1620	1472	0.01
11	A'	1611	1464	0.83
12	A'	1607	1460	0.67
13	A'	1589	1444	7.66
14	A'	1540	1399	1.05
15	A'	1534	1394	2.10
16	A'	1478	1343	9.04
17	A'	1401	1273	24.85
18	A'	1328	1206	52.74
19	A'	1207	1097	2.11
20	A'	1175	1068	111.57
21	A'	1129	1026	0.30
22	A'	1093	993	0.40
23	A'	1068	970	10.14
24	A'	956	868	2.12
25	A'	532	483	12.64
26	A'	387	352	0.11
27	A'	337	307	4.62
28	A'	146	133	1.62
29	A"	3208	2915	181.95
30	A"	3199	2906	14.25
31	A"	3168	2878	5.45
32	A"	3145	2858	19.84
33	A"	3142	2854	18.57
34	A"	1615	1467	6.31
35	A"	1442	1310	0.39
36	A"	1430	1299	0.32
37	A"	1408	1279	0.25
38	A"	1342	1220	0.81
39	A"	1293	1175	1.89
40	A"	1059	962	0.76
41	A"	925	840	0.06
42	A"	825	750	0.31
43	A"	783	712	1.87
44	A"	279	253	123.34
45	A"	262	238	2.84
46	A"	165	150	2.16
47	A"	105	96	3.99
48	A"	84	76	2.48

Unscaled Zero Point Vibrational Energy (zpe) 38501.6 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 34982.6 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/6-311+G(3df,2p)

A	B	C
0.53728	0.03825	0.03691

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.310	-2.785	0.000
H2	2.165	-3.172	0.000
C3	1.405	-1.386	0.000
H4	1.949	-1.044	0.878
H5	1.949	-1.044	-0.878
C6	0.005	-0.805	0.000
H7	-0.523	-1.179	-0.871
H8	-0.523	-1.179	0.871
C9	0.000	0.721	0.000
H10	0.541	1.087	0.870
H11	0.541	1.087	-0.870
C12	-1.407	1.315	0.000
H13	-1.948	0.952	0.869
H14	-1.948	0.952	-0.869
C15	-1.412	2.841	0.000
H16	-0.907	3.234	0.876
H17	-0.907	3.234	-0.876
H18	-2.424	3.230	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		0.9383	1.4021	2.0521	2.0521	2.3713	2.5882	2.5882	3.7429	4.0423	4.0423	4.9184	5.0339	5.0339	6.2495	6.4739	6.4739	7.0793
H2	0.9383		1.9409	2.3125	2.3125	3.2043	3.4578	3.4578	4.4547	4.6405	4.6405	5.7350	5.8893	5.8893	6.9962	7.1584	7.1584	7.8764
C3	1.4021	1.9409		1.0880	1.0880	1.5159	2.1264	2.1264	2.5329	2.7605	2.7605	3.8991	4.1797	4.1797	5.0795	5.2402	5.2402	5.9972
H4	2.0521	2.3125	1.0880		1.7560	2.1463	3.0317	2.4763	2.7722	2.5541	3.0952	4.1947	4.3788	4.7145	5.2111	5.1436	5.4344	6.1769
H5	2.0521	2.3125	1.0880	1.7560		2.1463	2.4763	3.0317	2.7722	3.0952	2.5541	4.1947	4.7145	4.3788	5.2111	5.4344	5.1436	6.1769
C6	2.3713	3.2043	1.5159	2.1463	2.1463		1.0856	1.0856	1.5261	2.1499	2.1499	2.5471	2.7677	2.7677	3.9112	4.2323	4.2323	4.7093
H7	2.5882	3.4578	2.1264	3.0317	2.4763	1.0856		1.7420	2.1551	3.0495	2.5034	2.7858	3.0989	2.5640	4.2080	4.7621	4.4301	4.8794
H8	2.5882	3.4578	2.1264	2.4763	3.0317	1.0856	1.7420		2.1551	2.5034	3.0495	2.7858	2.5640	3.0989	4.2080	4.4301	4.7621	4.8794
C9	3.7429	4.4547	2.5329	2.7722	2.7722	1.5261	2.1551	2.1551		1.0878	1.0878	1.5268	2.1458	2.1458	2.5466	2.8115	2.8115	3.4881
H10	4.0423	4.6405	2.7605	2.5541	3.0952	2.1499	3.0495	2.5034	1.0878		1.7408	2.1449	2.4923	3.0394	2.7651	2.5896	3.1235	3.7598
H11	4.0423	4.6405	2.7605	3.0952	2.5541	2.1499	2.5034	3.0495	1.0878	1.7408		2.1449	3.0394	2.4923	2.7651	3.1235	2.5896	3.7598
C12	4.9184	5.7350	3.8991	4.1947	4.1947	2.5471	2.7858	2.7858	1.5268	2.1449	2.1449		1.0866	1.0866	1.5254	2.1679	2.1679	2.1679
H13	5.0339	5.8893	4.1797	4.3788	4.7145	2.7677	3.0989	2.5640	2.1458	2.4923	3.0394	1.0866		1.7387	2.1466	2.5080	3.0556	2.4834
H14	5.0339	5.8893	4.1797	4.7145	4.3788	2.7677	2.5640	3.0989	2.1458	3.0394	2.4923	1.0866	1.7387		2.1466	3.0556	2.5080	2.4834
C15	6.2495	6.9962	5.0795	5.2111	5.2111	3.9112	4.2080	4.2080	2.5466	2.7651	2.7651	1.5254	2.1466	2.1466		1.0851	1.0851	1.0840
H16	6.4739	7.1584	5.2402	5.1436	5.4344	4.2323	4.7621	4.4301	2.8115	2.5896	3.1235	2.1679	2.5080	3.0556	1.0851		1.7521	1.7518
H17	6.4739	7.1584	5.2402	5.4344	5.1436	4.2323	4.4301	4.7621	2.8115	3.1235	2.5896	2.1679	3.0556	2.5080	1.0851	1.7521		1.7518
H18	7.0793	7.8764	5.9972	6.1769	6.1769	4.7093	4.8794	4.8794	3.4881	3.7598	3.7598	2.1679	2.4834	2.4834	1.0840	1.7518	1.7518

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	110.357	O1	C3	H5	110.357
O1	C3	C6	108.651	H2	O1	C3	110.481
C3	C6	H7	108.518	C3	C6	H8	108.518
C3	C6	C9	112.746	H4	C3	H5	107.598
H4	C3	C6	109.937	H5	C3	C6	109.937
C6	C9	H10	109.529	C6	C9	H11	109.529
C6	C9	C12	113.094	H7	C6	H8	106.711
H7	C6	C9	110.074	H8	C6	C9	110.074
C9	C12	H13	109.229	C9	C12	H14	109.229
C9	C12	C15	113.098	H10	C9	H11	106.283
H10	C9	C12	109.088	H11	C9	C12	109.088
C12	C15	H16	111.163	C12	C15	H17	111.163
C12	C15	H18	111.235	H13	C12	H14	106.277
H13	C12	C15	109.390	H14	C12	C15	109.390
H16	C15	H17	107.668	H16	C15	H18	107.720
H17	C15	H18	107.720

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.724
2	H	0.191
3	C	0.153
4	H	0.116
5	H	0.116
6	C	-0.035
7	H	0.122
8	H	0.122
9	C	-0.381
10	H	0.134
11	H	0.134
12	C	-0.101
13	H	0.119
14	H	0.119
15	C	-0.456
16	H	0.126
17	H	0.126
18	H	0.118

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

	x	y	z	Total
	1.273	0.882	0.000	1.549
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.022	-3.803	0.000
y	-3.803	-44.432	0.000
z	0.000	0.000	-39.786

Traceless
	x	y	z
x	7.087	-3.803	0.000
y	-3.803	-7.028	0.000
z	0.000	0.000	-0.059

Polar
3z²-r²	-0.117
x²-y²	9.410
xy	-3.803
xz	0.000
yz	0.000

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

	x	y	z
x	9.442	-1.088	0.000
y	-1.088	10.702	0.000
z	0.000	0.000	8.252

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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