CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-273.040277
Energy at 298.15K	-273.053614
Nuclear repulsion energy	243.943522

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 B3LYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3792	3664	6.99
2	A'	3088	2984	52.88
3	A'	3030	2928	70.71
4	A'	3024	2922	39.63
5	A'	3014	2913	25.02
6	A'	2999	2898	21.43
7	A'	2963	2863	59.39
8	A'	1543	1491	3.10
9	A'	1528	1477	7.77
10	A'	1517	1466	1.02
11	A'	1505	1455	0.65
12	A'	1502	1451	0.02
13	A'	1473	1424	4.50
14	A'	1426	1378	3.93
15	A'	1413	1365	0.10
16	A'	1370	1324	10.69
17	A'	1309	1265	29.60
18	A'	1247	1205	35.66
19	A'	1128	1090	2.10
20	A'	1070	1034	0.69
21	A'	1066	1030	85.77
22	A'	1036	1002	5.07
23	A'	1004	970	15.93
24	A'	901	871	3.42
25	A'	498	481	13.12
26	A'	364	352	0.10
27	A'	314	304	5.05
28	A'	135	131	1.71
29	A"	3084	2980	110.57
30	A"	3070	2966	56.48
31	A"	3043	2940	10.03
32	A"	3018	2916	4.36
33	A"	2986	2885	57.60
34	A"	1518	1467	8.71
35	A"	1350	1305	0.60
36	A"	1337	1292	0.80
37	A"	1312	1268	0.01
38	A"	1246	1204	0.34
39	A"	1196	1155	1.33
40	A"	1000	966	1.42
41	A"	871	841	0.05
42	A"	780	754	0.32
43	A"	739	714	3.33
44	A"	298	288	135.44
45	A"	245	237	0.40
46	A"	151	146	1.42
47	A"	98	95	4.49
48	A"	75	73	1.36

Unscaled Zero Point Vibrational Energy (zpe) 36337.4 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 35112.8 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 B3LYP/6-311G*

A	B	C
0.52777	0.03785	0.03651

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.305	-2.807	0.000
H2	2.190	-3.186	0.000
C3	1.421	-1.386	0.000
H4	1.972	-1.039	0.888
H5	1.972	-1.039	-0.888
C6	0.018	-0.803	0.000
H7	-0.513	-1.188	-0.877
H8	-0.513	-1.188	0.877
C9	0.000	0.728	0.000
H10	0.546	1.103	0.876
H11	0.546	1.103	-0.876
C12	-1.414	1.319	0.000
H13	-1.961	0.947	0.875
H14	-1.961	0.947	-0.875
C15	-1.429	2.849	0.000
H16	-0.922	3.252	0.882
H17	-0.922	3.252	-0.882
H18	-2.450	3.241	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		0.9630	1.4254	2.0876	2.0876	2.3816	2.5878	2.5878	3.7683	4.0778	4.0778	4.9411	5.0520	5.0520	6.2820	6.5153	6.5153	7.1186
H2	0.9630		1.9574	2.3336	2.3336	3.2245	3.4743	3.4743	4.4854	4.6759	4.6759	5.7693	5.9227	5.9227	7.0371	7.2051	7.2051	7.9269
C3	1.4254	1.9574		1.1008	1.1008	1.5191	2.1332	2.1332	2.5475	2.7799	2.7799	3.9185	4.2007	4.2007	5.1048	5.2708	5.2708	6.0327
H4	2.0876	2.3336	1.1008		1.7750	2.1587	3.0518	2.4897	2.7926	2.5728	3.1193	4.2203	4.4056	4.7451	5.2411	5.1756	5.4698	6.2174
H5	2.0876	2.3336	1.1008	1.7750		2.1587	2.4897	3.0518	2.7926	3.1193	2.5728	4.2203	4.7451	4.4056	5.2411	5.4698	5.1756	6.2174
C6	2.3816	3.2245	1.5191	2.1587	2.1587		1.0958	1.0958	1.5311	2.1626	2.1626	2.5598	2.7828	2.7828	3.9280	4.2550	4.2550	4.7374
H7	2.5878	3.4743	2.1332	3.0518	2.4897	1.0958		1.7547	2.1692	3.0732	2.5238	2.8045	3.1184	2.5794	4.2315	4.7936	4.4590	4.9127
H8	2.5878	3.4743	2.1332	2.4897	3.0518	1.0958	1.7547		2.1692	2.5238	3.0732	2.8045	2.5794	3.1184	4.2315	4.4590	4.7936	4.9127
C9	3.7683	4.4854	2.5475	2.7926	2.7926	1.5311	2.1692	2.1692		1.0982	1.0982	1.5325	2.1584	2.1584	2.5573	2.8281	2.8281	3.5094
H10	4.0778	4.6759	2.7799	2.5728	3.1193	2.1626	3.0732	2.5238	1.0982		1.7525	2.1578	2.5116	3.0619	2.7782	2.6029	3.1411	3.7836
H11	4.0778	4.6759	2.7799	3.1193	2.5728	2.1626	2.5238	3.0732	1.0982	1.7525		2.1578	3.0619	2.5116	2.7782	3.1411	2.6029	3.7836
C12	4.9411	5.7693	3.9185	4.2203	4.2203	2.5598	2.8045	2.8045	1.5325	2.1578	2.1578		1.0968	1.0968	1.5301	2.1814	2.1814	2.1834
H13	5.0520	5.9227	4.2007	4.4056	4.7451	2.7828	3.1184	2.5794	2.1584	2.5116	3.0619	1.0968		1.7502	2.1601	2.5287	3.0793	2.5034
H14	5.0520	5.9227	4.2007	4.7451	4.4056	2.7828	2.5794	3.1184	2.1584	3.0619	2.5116	1.0968	1.7502		2.1601	3.0793	2.5287	2.5034
C15	6.2820	7.0371	5.1048	5.2411	5.2411	3.9280	4.2315	4.2315	2.5573	2.7782	2.7782	1.5301	2.1601	2.1601		1.0947	1.0947	1.0936
H16	6.5153	7.2051	5.2708	5.1756	5.4698	4.2550	4.7936	4.4590	2.8281	2.6029	3.1411	2.1814	2.5287	3.0793	1.0947		1.7643	1.7647
H17	6.5153	7.2051	5.2708	5.4698	5.1756	4.2550	4.4590	4.7936	2.8281	3.1411	2.6029	2.1814	3.0793	2.5287	1.0947	1.7643		1.7647
H18	7.1186	7.9269	6.0327	6.2174	6.2174	4.7374	4.9127	4.9127	3.5094	3.7836	3.7836	2.1834	2.5034	2.5034	1.0936	1.7647	1.7647

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	110.804	O1	C3	H5	110.804
O1	C3	C6	107.919	H2	O1	C3	108.520
C3	C6	H7	108.235	C3	C6	H8	108.235
C3	C6	C9	113.269	H4	C3	H5	107.458
H4	C3	C6	109.932	H5	C3	C6	109.932
C6	C9	H10	109.572	C6	C9	H11	109.572
C6	C9	C12	113.352	H7	C6	H8	106.381
H7	C6	C9	110.229	H8	C6	C9	110.229
C9	C12	H13	109.227	C9	C12	H14	109.227
C9	C12	C15	113.232	H10	C9	H11	105.857
H10	C9	C12	109.107	H11	C9	C12	109.107
C12	C15	H16	111.338	C12	C15	H17	111.338
C12	C15	H18	111.562	H13	C12	H14	105.846
H13	C12	C15	109.522	H14	C12	C15	109.522
H16	C15	H17	107.387	H16	C15	H18	107.500
H17	C15	H18	107.500

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken	ESP
1	O	-0.571	-0.678
2	H	0.381	0.423
3	C	-0.151	0.252
4	H	0.175	-0.022
5	H	0.175	-0.022
6	C	-0.417	0.064
7	H	0.208	0.016
8	H	0.208	0.016
9	C	-0.402	-0.190
10	H	0.194	0.033
11	H	0.194	0.033
12	C	-0.391	0.289
13	H	0.199	-0.055
14	H	0.199	-0.055
15	C	-0.612	-0.282
16	H	0.202	0.060
17	H	0.202	0.060
18	H	0.208	0.060

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

	x	y	z	Total
	1.387	0.706	0.000	1.557
CHELPG
AIM
ESP	1.392	0.737	0.000	1.575

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.087	-4.328	0.000
y	-4.328	-43.888	0.000
z	0.000	0.000	-40.060

Traceless
	x	y	z
x	6.887	-4.328	0.000
y	-4.328	-6.314	0.000
z	0.000	0.000	-0.573

Polar
3z²-r²	-1.147
x²-y²	8.801
xy	-4.328
xz	0.000
yz	0.000

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

	x	y	z
x	9.374	-1.160	0.000
y	-1.160	10.411	0.000
z	0.000	0.000	8.001

<r²> (average value of r²) Å²

<r²>	303.355
(<r²>)^1/2	17.417

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

using model chemistry: B3LYP/6-311G*

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: B3LYP/6-311G*

States and conformations

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