CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-272.974849
Energy at 298.15K	-272.988166
Nuclear repulsion energy	243.619186

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3751	3593	9.48
2	A'	3111	2980	43.24
3	A'	3043	2915	64.30
4	A'	3041	2913	27.16
5	A'	3028	2901	24.71
6	A'	3013	2886	18.63
7	A'	2974	2849	54.92
8	A'	1559	1494	3.47
9	A'	1542	1477	3.88
10	A'	1531	1467	0.46
11	A'	1521	1457	0.73
12	A'	1517	1453	0.13
13	A'	1481	1419	10.63
14	A'	1441	1381	1.45
15	A'	1424	1364	0.33
16	A'	1378	1320	10.82
17	A'	1312	1257	23.19
18	A'	1249	1196	37.27
19	A'	1135	1087	2.24
20	A'	1078	1033	84.80
21	A'	1073	1028	1.10
22	A'	1042	998	1.32
23	A'	1008	966	16.31
24	A'	906	868	3.00
25	A'	496	475	12.02
26	A'	364	348	0.08
27	A'	315	301	4.44
28	A'	135	129	1.46
29	A"	3106	2975	76.67
30	A"	3087	2957	63.19
31	A"	3062	2933	11.92
32	A"	3037	2909	3.87
33	A"	2998	2872	60.93
34	A"	1530	1466	5.89
35	A"	1349	1292	0.63
36	A"	1335	1279	0.82
37	A"	1313	1258	0.04
38	A"	1250	1198	0.37
39	A"	1203	1152	1.38
40	A"	999	957	1.28
41	A"	872	835	0.02
42	A"	783	750	0.40
43	A"	745	713	3.03
44	A"	286	274	121.85
45	A"	249	238	0.74
46	A"	154	148	1.68
47	A"	101	97	3.99
48	A"	77	74	1.48

Unscaled Zero Point Vibrational Energy (zpe) 36498.5 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 34965.6 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 B3LYPultrafine/6-31G*

A	B	C
0.52594	0.03778	0.03644

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.308	-2.810	0.000
H2	2.204	-3.179	0.000
C3	1.421	-1.390	0.000
H4	1.972	-1.035	0.888
H5	1.972	-1.035	-0.888
C6	0.014	-0.805	0.000
H7	-0.519	-1.188	-0.880
H8	-0.519	-1.188	0.880
C9	0.000	0.728	0.000
H10	0.547	1.102	0.879
H11	0.547	1.102	-0.879
C12	-1.415	1.321	0.000
H13	-1.962	0.949	0.878
H14	-1.962	0.949	-0.878
C15	-1.428	2.853	0.000
H16	-0.918	3.254	0.885
H17	-0.918	3.254	-0.885
H18	-2.452	3.244	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	2.3861	2.5968	2.5968	3.7722	4.0808	4.0808	4.9476	5.0590	5.0590	6.2890	6.5199	6.5199	7.1266
H2	0.9690		1.9535	2.3320	2.3320	3.2298	3.4864	3.4864	4.4862	4.6740	4.6740	5.7748	5.9303	5.9303	7.0411	7.2054	7.2054	7.9333
C3	1.4248	1.9535		1.1033	1.1033	1.5231	2.1397	2.1397	2.5503	2.7827	2.7827	3.9229	4.2052	4.2052	5.1102	5.2742	5.2742	6.0391
H4	2.0923	2.3320	1.1033		1.7754	2.1617	3.0584	2.4959	2.7906	2.5689	3.1177	4.2206	4.4062	4.7468	5.2409	5.1723	5.4676	6.2189
H5	2.0923	2.3320	1.1033	1.7754		2.1617	2.4959	3.0584	2.7906	3.1177	2.5689	4.2206	4.7468	4.4062	5.2409	5.4676	5.1723	6.2189
C6	2.3861	3.2298	1.5231	2.1617	2.1617		1.0981	1.0981	1.5332	2.1659	2.1659	2.5617	2.7845	2.7845	3.9317	4.2574	4.2574	4.7410
H7	2.5968	3.4864	2.1397	3.0584	2.4959	1.0981		1.7598	2.1716	3.0777	2.5257	2.8055	3.1206	2.5784	4.2340	4.7961	4.4596	4.9145
H8	2.5968	3.4864	2.1397	2.4959	3.0584	1.0981	1.7598		2.1716	2.5257	3.0777	2.8055	2.5784	3.1206	4.2340	4.4596	4.7961	4.9145
C9	3.7722	4.4862	2.5503	2.7906	2.7906	1.5332	2.1716	2.1716		1.1004	1.1004	1.5343	2.1609	2.1609	2.5599	2.8293	2.8293	3.5131
H10	4.0808	4.6740	2.7827	2.5689	3.1177	2.1659	3.0777	2.5257	1.1004		1.7578	2.1610	2.5135	3.0666	2.7819	2.6035	3.1446	3.7888
H11	4.0808	4.6740	2.7827	3.1177	2.5689	2.1659	2.5257	3.0777	1.1004	1.7578		2.1610	3.0666	2.5135	2.7819	3.1446	2.6035	3.7888
C12	4.9476	5.7748	3.9229	4.2206	4.2206	2.5617	2.8055	2.8055	1.5343	2.1610	2.1610		1.0991	1.0991	1.5319	2.1831	2.1831	2.1850
H13	5.0590	5.9303	4.2052	4.4062	4.7468	2.7845	3.1206	2.5784	2.1609	2.5135	3.0666	1.0991		1.7559	2.1632	2.5300	3.0835	2.5057
H14	5.0590	5.9303	4.2052	4.7468	4.4062	2.7845	2.5784	3.1206	2.1609	3.0666	2.5135	1.0991	1.7559		2.1632	3.0835	2.5300	2.5057
C15	6.2890	7.0411	5.1102	5.2409	5.2409	3.9317	4.2340	4.2340	2.5599	2.7819	2.7819	1.5319	2.1632	2.1632		1.0971	1.0971	1.0960
H16	6.5199	7.2054	5.2742	5.1723	5.4676	4.2574	4.7961	4.4596	2.8293	2.6035	3.1446	2.1831	2.5300	3.0835	1.0971		1.7695	1.7704
H17	6.5199	7.2054	5.2742	5.4676	5.1723	4.2574	4.4596	4.7961	2.8293	3.1446	2.6035	2.1831	3.0835	2.5300	1.0971	1.7695		1.7704
H18	7.1266	7.9333	6.0391	6.2189	6.2189	4.7410	4.9145	4.9145	3.5131	3.7888	3.7888	2.1850	2.5057	2.5057	1.0960	1.7704	1.7704

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	111.076	O1	C3	H5	111.076
O1	C3	C6	108.037	H2	O1	C3	107.868
C3	C6	H7	108.347	C3	C6	H8	108.347
C3	C6	C9	113.120	H4	C3	H5	107.139
H4	C3	C6	109.756	H5	C3	C6	109.756
C6	C9	H10	109.555	C6	C9	H11	109.555
C6	C9	C12	113.256	H7	C6	H8	106.511
H7	C6	C9	110.138	H8	C6	C9	110.138
C9	C12	H13	109.166	C9	C12	H14	109.166
C9	C12	C15	113.207	H10	C9	H11	106.016
H10	C9	C12	109.102	H11	C9	C12	109.102
C12	C15	H16	111.205	C12	C15	H17	111.205
C12	C15	H18	111.420	H13	C12	H14	106.026
H13	C12	C15	109.512	H14	C12	C15	109.512
H16	C15	H17	107.498	H16	C15	H18	107.662
H17	C15	H18	107.662

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.620
2	H	0.389
3	C	-0.028
4	H	0.114
5	H	0.114
6	C	-0.260
7	H	0.143
8	H	0.143
9	C	-0.255
10	H	0.127
11	H	0.127
12	C	-0.245
13	H	0.133
14	H	0.133
15	C	-0.442
16	H	0.141
17	H	0.141
18	H	0.143

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

	x	y	z	Total
	1.273	0.724	0.000	1.464
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.477	-4.015	0.000
y	-4.015	-42.758	0.000
z	0.000	0.000	-39.447

Traceless
	x	y	z
x	6.626	-4.015	0.000
y	-4.015	-5.796	0.000
z	0.000	0.000	-0.830

Polar
3z²-r²	-1.659
x²-y²	8.281
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	9.692	0.000
z	0.000	0.000	7.535

<r²> (average value of r²) Å²

<r²>	303.411
(<r²>)^1/2	17.419

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G*

States and conformations

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