CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-272.666711
Energy at 298.15K	-272.680062
Nuclear repulsion energy	244.795067

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3819	3632	16.63
2	A'	3147	2992	36.49
3	A'	3068	2917	54.44
4	A'	3064	2914	30.52
5	A'	3054	2904	23.28
6	A'	3036	2887	17.40
7	A'	2993	2847	56.64
8	A'	1558	1481	3.83
9	A'	1538	1463	6.17
10	A'	1528	1453	0.63
11	A'	1517	1443	0.83
12	A'	1514	1440	0.12
13	A'	1486	1413	8.49
14	A'	1438	1368	3.18
15	A'	1430	1360	0.76
16	A'	1375	1307	12.92
17	A'	1311	1247	34.80
18	A'	1251	1190	25.41
19	A'	1148	1092	8.82
20	A'	1109	1055	80.78
21	A'	1100	1046	0.65
22	A'	1068	1016	0.66
23	A'	1027	976	15.41
24	A'	918	873	4.12
25	A'	499	475	12.18
26	A'	367	349	0.06
27	A'	316	300	4.63
28	A'	135	129	1.54
29	A"	3139	2986	60.83
30	A"	3118	2965	58.10
31	A"	3095	2943	11.38
32	A"	3068	2918	3.68
33	A"	3023	2875	60.95
34	A"	1528	1453	7.68
35	A"	1350	1284	0.73
36	A"	1336	1271	1.01
37	A"	1314	1250	0.05
38	A"	1252	1190	0.51
39	A"	1204	1145	1.22
40	A"	999	950	1.46
41	A"	870	828	0.00
42	A"	782	743	0.41
43	A"	744	707	3.98
44	A"	287	273	127.08
45	A"	253	241	0.90
46	A"	154	147	1.70
47	A"	101	96	4.49
48	A"	77	74	1.25

Unscaled Zero Point Vibrational Energy (zpe) 36752.1 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 34951.2 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 HSEh1PBE/6-31G*

A	B	C
0.52869	0.03825	0.03689

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.308	-2.813	0.000
H2	2.208	-3.167	0.000
C3	1.397	-1.396	0.000
H4	1.935	-1.031	0.891
H5	1.935	-1.031	-0.891
C6	-0.006	-0.812	0.000
H7	-0.539	-1.186	-0.882
H8	-0.539	-1.186	0.882
C9	0.000	0.720	0.000
H10	0.542	1.083	0.883
H11	0.542	1.083	-0.883
C12	-1.409	1.329	0.000
H13	-1.950	0.971	0.884
H14	-1.950	0.971	-0.884
C15	-1.397	2.863	0.000
H16	-0.875	3.247	0.883
H17	-0.875	3.247	-0.883
H18	-2.412	3.275	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		0.9666	1.4198	2.0878	2.0878	2.3937	2.6144	2.6144	3.7672	4.0670	4.0670	4.9533	5.0708	5.0708	6.2875	6.5011	6.5011	7.1345
H2	0.9666		1.9477	2.3294	2.3294	3.2318	3.4990	3.4990	4.4699	4.6487	4.6487	5.7697	5.9318	5.9318	7.0250	7.1704	7.1704	7.9269
C3	1.4198	1.9477		1.1026	1.1026	1.5194	2.1373	2.1373	2.5353	2.7664	2.7664	3.9112	4.1933	4.1933	5.0935	5.2435	5.2435	6.0268
H4	2.0878	2.3294	1.1026		1.7814	2.1469	3.0471	2.4787	2.7579	2.5319	3.0913	4.1892	4.3708	4.7173	5.2023	5.1186	5.4172	6.1835
H5	2.0878	2.3294	1.1026	1.7814		2.1469	2.4787	3.0471	2.7579	3.0913	2.5319	4.1892	4.7173	4.3708	5.2023	5.4172	5.1186	6.1835
C6	2.3937	3.2318	1.5194	2.1469	2.1469		1.0960	1.0960	1.5319	2.1609	2.1609	2.5596	2.7820	2.7820	3.9295	4.2437	4.2437	4.7426
H7	2.6144	3.4990	2.1373	3.0471	2.4787	1.0960		1.7633	2.1679	3.0706	2.5130	2.8032	3.1243	2.5775	4.2319	4.7830	4.4455	4.9181
H8	2.6144	3.4990	2.1373	2.4787	3.0471	1.0960	1.7633		2.1679	2.5130	3.0706	2.8032	2.5775	3.1243	4.2319	4.4455	4.7830	4.9181
C9	3.7672	4.4699	2.5353	2.7579	2.7579	1.5319	2.1679	2.1679		1.0977	1.0977	1.5351	2.1556	2.1556	2.5582	2.8161	2.8161	3.5136
H10	4.0670	4.6487	2.7664	2.5319	3.0913	2.1609	3.0706	2.5130	1.0977		1.7657	2.1560	2.4946	3.0570	2.7766	2.5867	3.1321	3.7830
H11	4.0670	4.6487	2.7664	3.0913	2.5319	2.1609	2.5130	3.0706	1.0977	1.7657		2.1560	3.0570	2.4946	2.7766	3.1321	2.5867	3.7830
C12	4.9533	5.7697	3.9112	4.1892	4.1892	2.5596	2.8032	2.8032	1.5351	2.1560	2.1560		1.0962	1.0962	1.5346	2.1785	2.1785	2.1895
H13	5.0708	5.9318	4.1933	4.3708	4.7173	2.7820	3.1243	2.5775	2.1556	2.4946	3.0570	1.0962		1.7682	2.1605	2.5171	3.0756	2.5109
H14	5.0708	5.9318	4.1933	4.7173	4.3708	2.7820	2.5775	3.1243	2.1556	3.0570	2.4946	1.0962	1.7682		2.1605	3.0756	2.5171	2.5109
C15	6.2875	7.0250	5.0935	5.2023	5.2023	3.9295	4.2319	4.2319	2.5582	2.7766	2.7766	1.5346	2.1605	2.1605		1.0955	1.0955	1.0951
H16	6.5011	7.1704	5.2435	5.1186	5.4172	4.2437	4.7830	4.4455	2.8161	2.5867	3.1321	2.1785	2.5171	3.0756	1.0955		1.7664	1.7728
H17	6.5011	7.1704	5.2435	5.4172	5.1186	4.2437	4.4455	4.7830	2.8161	3.1321	2.5867	2.1785	3.0756	2.5171	1.0955	1.7664		1.7728
H18	7.1345	7.9269	6.0268	6.1835	6.1835	4.7426	4.9181	4.9181	3.5136	3.7830	3.7830	2.1895	2.5109	2.5109	1.0951	1.7728	1.7728

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	111.112	O1	C3	H5	111.112
O1	C3	C6	109.015	H2	O1	C3	107.895
C3	C6	H7	108.527	C3	C6	H8	108.527
C3	C6	C9	112.379	H4	C3	H5	107.767
H4	C3	C6	108.890	H5	C3	C6	108.890
C6	C9	H10	109.410	C6	C9	H11	109.410
C6	C9	C12	113.139	H7	C6	H8	107.117
H7	C6	C9	110.066	H8	C6	C9	110.066
C9	C12	H13	108.866	C9	C12	H14	108.866
C9	C12	C15	112.893	H10	C9	H11	107.078
H10	C9	C12	108.810	H11	C9	C12	108.810
C12	C15	H16	110.742	C12	C15	H17	110.742
C12	C15	H18	111.645	H13	C12	H14	107.508
H13	C12	C15	109.282	H14	C12	C15	109.282
H16	C15	H17	107.458	H16	C15	H18	108.049
H17	C15	H18	108.049

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.632
2	H	0.406
3	C	-0.074
4	H	0.138
5	H	0.138
6	C	-0.322
7	H	0.173
8	H	0.173
9	C	-0.315
10	H	0.156
11	H	0.156
12	C	-0.308
13	H	0.162
14	H	0.162
15	C	-0.514
16	H	0.166
17	H	0.166
18	H	0.170

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

	x	y	z	Total
	1.295	0.705	0.000	1.474
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.225	-4.113	0.000
y	-4.113	-42.447	0.000
z	0.000	0.000	-39.256

Traceless
	x	y	z
x	6.626	-4.113	0.000
y	-4.113	-5.706	0.000
z	0.000	0.000	-0.920

Polar
3z²-r²	-1.840
x²-y²	8.222
xy	-4.113
xz	0.000
yz	0.000

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

	x	y	z
x	8.652	-1.102	0.000
y	-1.102	9.618	0.000
z	0.000	0.000	7.537

<r²> (average value of r²) Å²

<r²>	299.992
(<r²>)^1/2	17.320

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G*

States and conformations

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