CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-272.599249
Energy at 298.15K	-272.612417
Nuclear repulsion energy	242.958961

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3641	3581	5.29
2	A'	3057	3006	36.36
3	A'	2978	2929	52.88
4	A'	2976	2927	35.92
5	A'	2963	2914	22.86
6	A'	2946	2898	15.29
7	A'	2890	2842	62.18
8	A'	1509	1484	3.64
9	A'	1492	1468	4.91
10	A'	1482	1458	0.88
11	A'	1470	1446	0.58
12	A'	1466	1442	0.08
13	A'	1432	1408	9.30
14	A'	1390	1367	2.28
15	A'	1372	1350	0.16
16	A'	1328	1306	13.49
17	A'	1269	1248	28.08
18	A'	1212	1192	21.40
19	A'	1106	1088	4.24
20	A'	1060	1043	1.93
21	A'	1051	1034	78.01
22	A'	1030	1013	3.26
23	A'	990	974	16.75
24	A'	888	873	4.33
25	A'	483	475	11.77
26	A'	356	350	0.05
27	A'	306	301	4.30
28	A'	130	128	1.35
29	A"	3049	2999	57.26
30	A"	3024	2974	61.15
31	A"	3002	2952	11.34
32	A"	2976	2926	3.15
33	A"	2914	2866	65.89
34	A"	1482	1458	7.06
35	A"	1305	1284	0.76
36	A"	1291	1270	0.90
37	A"	1269	1248	0.23
38	A"	1208	1188	0.23
39	A"	1162	1143	0.82
40	A"	968	952	1.41
41	A"	844	830	0.00
42	A"	760	748	0.29
43	A"	726	714	4.39
44	A"	283	279	116.69
45	A"	245	241	0.62
46	A"	151	149	1.61
47	A"	99	98	3.65
48	A"	76	74	1.31

Unscaled Zero Point Vibrational Energy (zpe) 35552.9 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 34966.2 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 PBEPBEultrafine/6-31G*

A	B	C
0.52083	0.03769	0.03635

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.304	-2.817	0.000
H2	2.213	-3.177	0.000
C3	1.420	-1.393	0.000
H4	1.975	-1.029	0.894
H5	1.975	-1.029	-0.894
C6	0.013	-0.806	0.000
H7	-0.526	-1.191	-0.886
H8	-0.526	-1.191	0.886
C9	0.000	0.729	0.000
H10	0.552	1.105	0.885
H11	0.552	1.105	-0.885
C12	-1.415	1.324	0.000
H13	-1.967	0.949	0.884
H14	-1.967	0.949	-0.884
C15	-1.425	2.857	0.000
H16	-0.909	3.260	0.891
H17	-0.909	3.260	-0.891
H18	-2.453	3.256	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		0.9777	1.4292	2.1087	2.1087	2.3904	2.6034	2.6034	3.7779	4.0901	4.0901	4.9544	5.0660	5.0660	6.2962	6.5284	6.5284	7.1418
H2	0.9777		1.9528	2.3391	2.3391	3.2352	3.4973	3.4973	4.4892	4.6773	4.6773	5.7818	5.9397	5.9397	7.0460	7.2095	7.2095	7.9478
C3	1.4292	1.9528		1.1134	1.1134	1.5252	2.1480	2.1480	2.5528	2.7881	2.7881	3.9272	4.2117	4.2117	5.1141	5.2787	5.2787	6.0514
H4	2.1087	2.3391	1.1134		1.7888	2.1680	3.0742	2.5061	2.7910	2.5647	3.1215	4.2228	4.4103	4.7553	5.2402	5.1685	5.4680	6.2270
H5	2.1087	2.3391	1.1134	1.7888		2.1680	2.5061	3.0742	2.7910	3.1215	2.5647	4.2228	4.7553	4.4103	5.2402	5.4680	5.1685	6.2270
C6	2.3904	3.2352	1.5252	2.1680	2.1680		1.1065	1.1065	1.5342	2.1733	2.1733	2.5643	2.7890	2.7890	3.9346	4.2626	4.2626	4.7520
H7	2.6034	3.4973	2.1480	3.0742	2.5061	1.1065		1.7724	2.1789	3.0936	2.5364	2.8115	3.1290	2.5802	4.2405	4.8078	4.4674	4.9277
H8	2.6034	3.4973	2.1480	2.5061	3.0742	1.1065	1.7724		2.1789	2.5364	3.0936	2.8115	2.5802	3.1290	4.2405	4.4674	4.8078	4.9277
C9	3.7779	4.4892	2.5528	2.7910	2.7910	1.5342	2.1789	2.1789		1.1088	1.1088	1.5356	2.1676	2.1676	2.5613	2.8331	2.8331	3.5227
H10	4.0901	4.6773	2.7881	2.5647	3.1215	2.1733	3.0936	2.5364	1.1088		1.7699	2.1685	2.5238	3.0819	2.7860	2.6039	3.1516	3.8009
H11	4.0901	4.6773	2.7881	3.1215	2.5647	2.1733	2.5364	3.0936	1.1088	1.7699		2.1685	3.0819	2.5238	2.7860	3.1516	2.6039	3.8009
C12	4.9544	5.7818	3.9272	4.2228	4.2228	2.5643	2.8115	2.8115	1.5356	2.1685	2.1685		1.1074	1.1074	1.5328	2.1897	2.1897	2.1933
H13	5.0660	5.9397	4.2117	4.4103	4.7553	2.7890	3.1290	2.5802	2.1676	2.5238	3.0819	1.1074		1.7677	2.1715	2.5411	3.0993	2.5182
H14	5.0660	5.9397	4.2117	4.7553	4.4103	2.7890	2.5802	3.1290	2.1676	3.0819	2.5238	1.1074	1.7677		2.1715	3.0993	2.5411	2.5182
C15	6.2962	7.0460	5.1141	5.2402	5.2402	3.9346	4.2405	4.2405	2.5613	2.7860	2.7860	1.5328	2.1715	2.1715		1.1049	1.1049	1.1036
H16	6.5284	7.2095	5.2787	5.1685	5.4680	4.2626	4.8078	4.4674	2.8331	2.6039	3.1516	2.1897	2.5411	3.0993	1.1049		1.7810	1.7825
H17	6.5284	7.2095	5.2787	5.4680	5.1685	4.2626	4.4674	4.8078	2.8331	3.1516	2.6039	2.1897	3.0993	2.5411	1.1049	1.7810		1.7825
H18	7.1418	7.9478	6.0514	6.2270	6.2270	4.7520	4.9277	4.9277	3.5227	3.8009	3.8009	2.1933	2.5182	2.5182	1.1036	1.7825	1.7825

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	111.463	O1	C3	H5	111.463
O1	C3	C6	107.971	H2	O1	C3	106.950
C3	C6	H7	108.368	C3	C6	H8	108.368
C3	C6	C9	113.114	H4	C3	H5	106.902
H4	C3	C6	109.513	H5	C3	C6	109.513
C6	C9	H10	109.574	C6	C9	H11	109.574
C6	C9	C12	113.302	H7	C6	H8	106.439
H7	C6	C9	110.154	H8	C6	C9	110.154
C9	C12	H13	109.125	C9	C12	H14	109.125
C9	C12	C15	113.177	H10	C9	H11	105.902
H10	C9	C12	109.110	H11	C9	C12	109.110
C12	C15	H16	111.196	C12	C15	H17	111.196
C12	C15	H18	111.561	H13	C12	H14	105.913
H13	C12	C15	109.621	H14	C12	C15	109.621
H16	C15	H17	107.414	H16	C15	H18	107.638
H17	C15	H18	107.638

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.585
2	H	0.385
3	C	-0.079
4	H	0.126
5	H	0.126
6	C	-0.290
7	H	0.157
8	H	0.157
9	C	-0.283
10	H	0.142
11	H	0.142
12	C	-0.277
13	H	0.148
14	H	0.148
15	C	-0.483
16	H	0.155
17	H	0.155
18	H	0.157

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

	x	y	z	Total
	1.234	0.656	0.000	1.398
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.500	-4.050	0.000
y	-4.050	-42.297	0.000
z	0.000	0.000	-39.438

Traceless
	x	y	z
x	6.367	-4.050	0.000
y	-4.050	-5.328	0.000
z	0.000	0.000	-1.039

Polar
3z²-r²	-2.078
x²-y²	7.797
xy	-4.050
xz	0.000
yz	0.000

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

	x	y	z
x	9.003	-1.258	0.000
y	-1.258	10.105	0.000
z	0.000	0.000	7.712

<r²> (average value of r²) Å²

<r²>	304.116
(<r²>)^1/2	17.439

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/6-31G*

States and conformations

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