CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-272.995631
Energy at 298.15K	-273.008931
Nuclear repulsion energy	243.730237

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3824	3674	11.74
2	A'	3111	2989	40.95
3	A'	3041	2921	60.43
4	A'	3037	2918	29.76
5	A'	3026	2907	22.88
6	A'	3010	2892	17.39
7	A'	2966	2849	55.43
8	A'	1544	1484	3.68
9	A'	1526	1467	3.52
10	A'	1516	1457	0.39
11	A'	1505	1446	0.65
12	A'	1501	1443	0.13
13	A'	1469	1411	10.28
14	A'	1426	1370	1.40
15	A'	1415	1359	0.34
16	A'	1366	1313	10.15
17	A'	1301	1250	21.62
18	A'	1239	1190	36.79
19	A'	1129	1085	2.68
20	A'	1076	1034	87.59
21	A'	1072	1030	0.58
22	A'	1039	998	0.87
23	A'	1004	964	17.27
24	A'	902	866	3.10
25	A'	495	476	11.87
26	A'	363	349	0.07
27	A'	313	301	4.38
28	A'	135	130	1.44
29	A"	3105	2984	71.67
30	A"	3086	2965	59.63
31	A"	3062	2942	11.92
32	A"	3037	2918	3.88
33	A"	2992	2875	59.68
34	A"	1514	1455	5.52
35	A"	1340	1288	0.54
36	A"	1327	1275	0.85
37	A"	1305	1254	0.03
38	A"	1243	1195	0.44
39	A"	1197	1150	1.26
40	A"	994	955	1.25
41	A"	867	833	0.01
42	A"	779	749	0.33
43	A"	742	713	3.19
44	A"	274	264	117.54
45	A"	249	239	1.44
46	A"	152	146	1.66
47	A"	100	96	4.31
48	A"	76	73	1.12

Unscaled Zero Point Vibrational Energy (zpe) 36396.0 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 34969.2 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 B3LYP/6-31G**

A	B	C
0.52661	0.03780	0.03646

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.306	-2.810	0.000
H2	2.198	-3.180	0.000
C3	1.419	-1.390	0.000
H4	1.970	-1.034	0.887
H5	1.970	-1.034	-0.887
C6	0.014	-0.805	0.000
H7	-0.520	-1.187	-0.879
H8	-0.520	-1.187	0.879
C9	0.000	0.728	0.000
H10	0.547	1.101	0.878
H11	0.547	1.101	-0.878
C12	-1.414	1.322	0.000
H13	-1.961	0.951	0.877
H14	-1.961	0.951	-0.877
C15	-1.426	2.853	0.000
H16	-0.915	3.253	0.884
H17	-0.915	3.253	-0.884
H18	-2.447	3.247	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		0.9653	1.4241	2.0928	2.0928	2.3857	2.5964	2.5964	3.7712	4.0791	4.0791	4.9469	5.0582	5.0582	6.2876	6.5176	6.5176	7.1253
H2	0.9653		1.9517	2.3329	2.3329	3.2268	3.4829	3.4829	4.4835	4.6712	4.6712	5.7718	5.9268	5.9268	7.0377	7.2014	7.2014	7.9296
C3	1.4241	1.9517		1.1030	1.1030	1.5227	2.1389	2.1389	2.5497	2.7814	2.7814	3.9223	4.2043	4.2043	5.1089	5.2721	5.2721	6.0375
H4	2.0928	2.3329	1.1030		1.7736	2.1602	3.0565	2.4948	2.7880	2.5657	3.1141	4.2179	4.4039	4.7439	5.2374	5.1681	5.4630	6.2150
H5	2.0928	2.3329	1.1030	1.7736		2.1602	2.4948	3.0565	2.7880	3.1141	2.5657	4.2179	4.7439	4.4039	5.2374	5.4630	5.1681	6.2150
C6	2.3857	3.2268	1.5227	2.1602	2.1602		1.0973	1.0973	1.5326	2.1646	2.1646	2.5614	2.7839	2.7839	3.9309	4.2557	4.2557	4.7402
H7	2.5964	3.4829	2.1389	3.0565	2.4948	1.0973		1.7583	2.1704	3.0757	2.5244	2.8050	3.1194	2.5781	4.2329	4.7939	4.4580	4.9139
H8	2.5964	3.4829	2.1389	2.4948	3.0565	1.0973	1.7583		2.1704	2.5244	3.0757	2.8050	2.5781	3.1194	4.2329	4.4580	4.7939	4.9139
C9	3.7712	4.4835	2.5497	2.7880	2.7880	1.5326	2.1704	2.1704		1.0996	1.0996	1.5338	2.1598	2.1598	2.5592	2.8278	2.8278	3.5119
H10	4.0791	4.6712	2.7814	2.5657	3.1141	2.1646	3.0757	2.5244	1.0996		1.7560	2.1601	2.5127	3.0649	2.7810	2.6025	3.1427	3.7871
H11	4.0791	4.6712	2.7814	3.1141	2.5657	2.1646	2.5244	3.0757	1.0996	1.7560		2.1601	3.0649	2.5127	2.7810	3.1427	2.6025	3.7871
C12	4.9469	5.7718	3.9223	4.2179	4.2179	2.5614	2.8050	2.8050	1.5338	2.1601	2.1601		1.0983	1.0983	1.5314	2.1817	2.1817	2.1845
H13	5.0582	5.9268	4.2043	4.4039	4.7439	2.7839	3.1194	2.5781	2.1598	2.5127	3.0649	1.0983		1.7539	2.1624	2.5290	3.0815	2.5055
H14	5.0582	5.9268	4.2043	4.7439	4.4039	2.7839	2.5781	3.1194	2.1598	3.0649	2.5127	1.0983	1.7539		2.1624	3.0815	2.5290	2.5055
C15	6.2876	7.0377	5.1089	5.2374	5.2374	3.9309	4.2329	4.2329	2.5592	2.7810	2.7810	1.5314	2.1624	2.1624		1.0960	1.0960	1.0948
H16	6.5176	7.2014	5.2721	5.1681	5.4630	4.2557	4.7939	4.4580	2.8278	2.6025	3.1427	2.1817	2.5290	3.0815	1.0960		1.7674	1.7685
H17	6.5176	7.2014	5.2721	5.4630	5.1681	4.2557	4.4580	4.7939	2.8278	3.1427	2.6025	2.1817	3.0815	2.5290	1.0960	1.7674		1.7685
H18	7.1253	7.9296	6.0375	6.2150	6.2150	4.7402	4.9139	4.9139	3.5119	3.7871	3.7871	2.1845	2.5055	2.5055	1.0948	1.7685	1.7685

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	111.187	O1	C3	H5	111.187
O1	C3	C6	108.066	H2	O1	C3	107.992
C3	C6	H7	108.355	C3	C6	H8	108.355
C3	C6	C9	113.133	H4	C3	H5	107.031
H4	C3	C6	109.682	H5	C3	C6	109.682
C6	C9	H10	109.542	C6	C9	H11	109.542
C6	C9	C12	113.298	H7	C6	H8	106.487
H7	C6	C9	110.135	H8	C6	C9	110.135
C9	C12	H13	109.163	C9	C12	H14	109.163
C9	C12	C15	113.215	H10	C9	H11	105.974
H10	C9	C12	109.111	H11	C9	C12	109.111
C12	C15	H16	111.192	C12	C15	H17	111.192
C12	C15	H18	111.490	H13	C12	H14	105.972
H13	C12	C15	109.535	H14	C12	C15	109.535
H16	C15	H17	107.468	H16	C15	H18	107.652
H17	C15	H18	107.652

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.544
2	H	0.304
3	C	0.059
4	H	0.075
5	H	0.075
6	C	-0.182
7	H	0.104
8	H	0.104
9	C	-0.173
10	H	0.088
11	H	0.088
12	C	-0.172
13	H	0.094
14	H	0.094
15	C	-0.318
16	H	0.102
17	H	0.102
18	H	0.100

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

	x	y	z	Total
	1.251	0.710	0.000	1.438
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.535	-3.976	0.000
y	-3.976	-42.556	0.000
z	0.000	0.000	-39.475

Traceless
	x	y	z
x	6.480	-3.976	0.000
y	-3.976	-5.550	0.000
z	0.000	0.000	-0.930

Polar
3z²-r²	-1.860
x²-y²	8.020
xy	-3.976
xz	0.000
yz	0.000

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

	x	y	z
x	8.820	-1.195	0.000
y	-1.195	9.860	0.000
z	0.000	0.000	7.630

<r²> (average value of r²) Å²

<r²>	303.213
(<r²>)^1/2	17.413

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

using model chemistry: B3LYP/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: B3LYP/6-31G**

States and conformations

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