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	-272.974859
Energy at 298.15K	-272.988164
Nuclear repulsion energy	243.624902

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'	3752	3603	9.47
2	A'	3112	2988	43.32
3	A'	3044	2923	64.61
4	A'	3041	2921	27.47
5	A'	3028	2908	24.11
6	A'	3013	2893	18.68
7	A'	2974	2856	54.74
8	A'	1559	1497	3.49
9	A'	1542	1481	3.88
10	A'	1532	1471	0.47
11	A'	1521	1461	0.69
12	A'	1517	1457	0.15
13	A'	1480	1421	10.60
14	A'	1440	1383	1.48
15	A'	1425	1368	0.34
16	A'	1377	1322	10.82
17	A'	1312	1260	22.08
18	A'	1249	1199	37.87
19	A'	1134	1089	2.25
20	A'	1078	1035	85.66
21	A'	1075	1033	0.32
22	A'	1042	1001	1.43
23	A'	1007	967	16.50
24	A'	905	869	3.04
25	A'	496	476	12.08
26	A'	363	349	0.07
27	A'	314	301	4.44
28	A'	135	130	1.49
29	A"	3106	2983	77.88
30	A"	3087	2965	62.03
31	A"	3062	2940	11.74
32	A"	3037	2917	4.05
33	A"	2998	2879	60.90
34	A"	1530	1469	5.91
35	A"	1349	1296	0.53
36	A"	1336	1283	0.93
37	A"	1313	1261	0.05
38	A"	1251	1201	0.37
39	A"	1203	1155	1.36
40	A"	1000	961	1.28
41	A"	872	837	0.02
42	A"	783	752	0.40
43	A"	745	715	3.03
44	A"	284	273	121.70
45	A"	249	239	0.83
46	A"	152	146	1.69
47	A"	100	96	4.32
48	A"	76	73	1.21

Unscaled Zero Point Vibrational Energy (zpe) 36499.1 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 35050.0 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
0.52585	0.03778	0.03644

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	1.307	-2.810	0.000
H2	2.203	-3.180	0.000
C3	1.420	-1.390	0.000
H4	1.971	-1.036	0.888
H5	1.971	-1.036	-0.888
C6	0.014	-0.805	0.000
H7	-0.520	-1.188	-0.880
H8	-0.520	-1.188	0.880
C9	0.000	0.728	0.000
H10	0.547	1.101	0.879
H11	0.547	1.101	-0.879
C12	-1.415	1.321	0.000
H13	-1.962	0.950	0.878
H14	-1.962	0.950	-0.878
C15	-1.427	2.853	0.000
H16	-0.916	3.254	0.885
H17	-0.916	3.254	-0.885
H18	-2.450	3.246	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		0.9690	1.4248	2.0923	2.0923	2.3862	2.5973	2.5973	3.7721	4.0803	4.0803	4.9477	5.0593	5.0593	6.2887	6.5187	6.5187	7.1268
H2	0.9690		1.9536	2.3321	2.3321	3.2299	3.4868	3.4868	4.4860	4.6734	4.6734	5.7749	5.9306	5.9306	7.0406	7.2040	7.2040	7.9333
C3	1.4248	1.9536		1.1033	1.1033	1.5231	2.1400	2.1400	2.5500	2.7821	2.7821	3.9228	4.2052	4.2052	5.1096	5.2727	5.2727	6.0388
H4	2.0923	2.3321	1.1033		1.7753	2.1618	3.0585	2.4961	2.7902	2.5680	3.1170	4.2203	4.4061	4.7467	5.2400	5.1705	5.4659	6.2183
H5	2.0923	2.3321	1.1033	1.7753		2.1618	2.4961	3.0585	2.7902	3.1170	2.5680	4.2203	4.7467	4.4061	5.2400	5.4659	5.1705	6.2183
C6	2.3862	3.2299	1.5231	2.1618	2.1618		1.0981	1.0981	1.5331	2.1657	2.1657	2.5617	2.7846	2.7846	3.9315	4.2565	4.2565	4.7412
H7	2.5973	3.4868	2.1400	3.0585	2.4961	1.0981		1.7598	2.1714	3.0775	2.5254	2.8054	3.1206	2.5784	4.2337	4.7952	4.4587	4.9147
H8	2.5973	3.4868	2.1400	2.4961	3.0585	1.0981	1.7598		2.1714	2.5254	3.0775	2.8054	2.5784	3.1206	4.2337	4.4587	4.7952	4.9147
C9	3.7721	4.4860	2.5500	2.7902	2.7902	1.5331	2.1714	2.1714		1.1004	1.1004	1.5344	2.1610	2.1610	2.5595	2.8283	2.8283	3.5130
H10	4.0803	4.6734	2.7821	2.5680	3.1170	2.1657	3.0775	2.5254	1.1004		1.7578	2.1612	2.5137	3.0668	2.7817	2.6026	3.1438	3.7887
H11	4.0803	4.6734	2.7821	3.1170	2.5680	2.1657	2.5254	3.0775	1.1004	1.7578		2.1612	3.0668	2.5137	2.7817	3.1438	2.6026	3.7887
C12	4.9477	5.7749	3.9228	4.2203	4.2203	2.5617	2.8054	2.8054	1.5344	2.1612	2.1612		1.0991	1.0991	1.5319	2.1828	2.1828	2.1852
H13	5.0593	5.9306	4.2052	4.4061	4.7467	2.7846	3.1206	2.5784	2.1610	2.5137	3.0668	1.0991		1.7559	2.1633	2.5299	3.0834	2.5061
H14	5.0593	5.9306	4.2052	4.7467	4.4061	2.7846	2.5784	3.1206	2.1610	3.0668	2.5137	1.0991	1.7559		2.1633	3.0834	2.5299	2.5061
C15	6.2887	7.0406	5.1096	5.2400	5.2400	3.9315	4.2337	4.2337	2.5595	2.7817	2.7817	1.5319	2.1633	2.1633		1.0971	1.0971	1.0959
H16	6.5187	7.2040	5.2727	5.1705	5.4659	4.2565	4.7952	4.4587	2.8283	2.6026	3.1438	2.1828	2.5299	3.0834	1.0971		1.7694	1.7706
H17	6.5187	7.2040	5.2727	5.4659	5.1705	4.2565	4.4587	4.7952	2.8283	3.1438	2.6026	2.1828	3.0834	2.5299	1.0971	1.7694		1.7706
H18	7.1268	7.9333	6.0388	6.2183	6.2183	4.7412	4.9147	4.9147	3.5130	3.7887	3.7887	2.1852	2.5061	2.5061	1.0959	1.7706	1.7706

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	111.077	O1	C3	H5	111.077
O1	C3	C6	108.044	H2	O1	C3	107.874
C3	C6	H7	108.363	C3	C6	H8	108.363
C3	C6	C9	113.100	H4	C3	H5	107.130
H4	C3	C6	109.756	H5	C3	C6	109.756
C6	C9	H10	109.545	C6	C9	H11	109.545
C6	C9	C12	113.255	H7	C6	H8	106.513
H7	C6	C9	110.133	H8	C6	C9	110.133
C9	C12	H13	109.170	C9	C12	H14	109.170
C9	C12	C15	113.180	H10	C9	H11	106.016
H10	C9	C12	109.111	H11	C9	C12	109.111
C12	C15	H16	111.182	C12	C15	H17	111.182
C12	C15	H18	111.439	H13	C12	H14	106.027
H13	C12	C15	109.521	H14	C12	C15	109.521
H16	C15	H17	107.492	H16	C15	H18	107.678
H17	C15	H18	107.678

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	O	-0.620	-0.648	-1.078	-0.638
2	H	0.389	0.397	0.540	0.400
3	C	-0.028	0.302	0.496	0.239
4	H	0.114	-0.040	-0.007	-0.022
5	H	0.114	-0.040	-0.007	-0.022
6	C	-0.260	0.003	0.031	0.028
7	H	0.143	0.023	0.009	0.027
8	H	0.143	0.023	0.009	0.027
9	C	-0.255	-0.087	0.017	-0.175
10	H	0.127	0.011	-0.010	0.037
11	H	0.127	0.011	-0.010	0.037
12	C	-0.245	0.190	0.033	0.214
13	H	0.133	-0.039	-0.005	-0.035
14	H	0.133	-0.039	-0.005	-0.035
15	C	-0.442	-0.180	-0.023	-0.251
16	H	0.141	0.037	0.002	0.057
17	H	0.141	0.037	0.002	0.057
18	H	0.143	0.038	0.006	0.056

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

	x	y	Total
	1.273	0.724	1.464
CHELPG	1.282	0.745	1.483
AIM	-0.274	-0.827	0.871
ESP	1.278	0.746	1.480

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.478	-4.015	0.000
y	-4.015	-42.761	0.000
z	0.000	0.000	-39.448

Traceless
	x	y	z
x	6.627	-4.015	0.000
y	-4.015	-5.798	0.000
z	0.000	0.000	-0.828

Polar
3z²-r²	-1.657
x²-y²	8.283
xy	-4.015
xz	0.000
yz	0.000

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

	x	y	z
x	8.694	-1.160	0.000
y	-1.160	9.694	0.000
z	0.000	0.000	7.535

<r²> (average value of r²) Å²

<r²>	303.379
(<r²>)^1/2	17.418

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)