CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-51.441417
Energy at 298.15K	-51.454567
Nuclear repulsion energy	140.019863

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3796	3666	10.86
2	A'	3102	2995	66.31
3	A'	3046	2942	61.84
4	A'	3034	2929	36.57
5	A'	3030	2926	47.96
6	A'	3015	2912	31.07
7	A'	2985	2883	64.88
8	A'	1522	1470	4.75
9	A'	1509	1457	7.82
10	A'	1500	1449	0.61
11	A'	1490	1439	0.57
12	A'	1485	1435	0.21
13	A'	1454	1404	9.46
14	A'	1411	1363	2.67
15	A'	1401	1353	1.04
16	A'	1344	1298	10.66
17	A'	1283	1239	28.62
18	A'	1227	1185	27.08
19	A'	1112	1074	3.63
20	A'	1063	1026	0.15
21	A'	1058	1022	87.37
22	A'	1026	991	11.39
23	A'	996	962	7.37
24	A'	890	859	5.23
25	A'	482	466	13.19
26	A'	354	342	0.09
27	A'	305	295	5.00
28	A'	130	126	1.73
29	A"	3106	2999	203.07
30	A"	3097	2991	19.13
31	A"	3069	2964	11.68
32	A"	3040	2935	2.74
33	A"	3018	2915	60.99
34	A"	1500	1448	8.31
35	A"	1325	1279	0.46
36	A"	1315	1270	1.49
37	A"	1285	1241	0.04
38	A"	1220	1178	0.85
39	A"	1157	1117	0.66
40	A"	976	943	1.37
41	A"	841	812	0.09
42	A"	757	731	0.07
43	A"	715	691	6.81
44	A"	291	281	129.41
45	A"	241	233	0.38
46	A"	144	139	1.77
47	A"	92	89	4.37
48	A"	73	70	2.18

Unscaled Zero Point Vibrational Energy (zpe) 36154.2 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 34914.1 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/CEP-31G*

A	B	C
0.51457	0.03721	0.03588

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.287	-2.854	0.000
H2	2.188	-3.224	0.000
C3	1.406	-1.416	0.000
H4	1.960	-1.069	0.897
H5	1.960	-1.069	-0.897
C6	-0.012	-0.822	0.000
H7	-0.551	-1.198	-0.888
H8	-0.551	-1.198	0.888
C9	0.000	0.727	0.000
H10	0.554	1.095	0.886
H11	0.554	1.095	-0.886
C12	-1.422	1.341	0.000
H13	-1.976	0.978	0.886
H14	-1.976	0.978	-0.886
C15	-1.400	2.889	0.000
H16	-0.875	3.277	0.892
H17	-0.875	3.277	-0.892
H18	-2.421	3.308	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		0.9735	1.4434	2.1081	2.1081	2.4124	2.6291	2.6291	3.8057	4.1131	4.1131	4.9937	5.1107	5.1107	6.3406	6.5626	6.5626	7.1925
H2	0.9735		1.9702	2.3454	2.3454	3.2574	3.5208	3.5208	4.5164	4.7018	4.7018	5.8195	5.9816	5.9816	7.0879	7.2419	7.2419	7.9948
C3	1.4434	1.9702		1.1102	1.1102	1.5370	2.1598	2.1598	2.5627	2.7952	2.7952	3.9488	4.2369	4.2369	5.1381	5.2936	5.2936	6.0797
H4	2.1081	2.3454	1.1102		1.7948	2.1803	3.0836	2.5140	2.8058	2.5806	3.1370	4.2484	4.4366	4.7815	5.2685	5.1892	5.4890	6.2579
H5	2.1081	2.3454	1.1102	1.7948		2.1803	2.5140	3.0836	2.8058	3.1370	2.5806	4.2484	4.7815	4.4366	5.2685	5.4890	5.1892	6.2579
C6	2.4124	3.2574	1.5370	2.1803	2.1803		1.1051	1.1051	1.5486	2.1855	2.1855	2.5813	2.8073	2.8073	3.9615	4.2827	4.2827	4.7814
H7	2.6291	3.5208	2.1598	3.0836	2.5140	1.1051		1.7766	2.1902	3.1022	2.5445	2.8268	3.1482	2.6007	4.2673	4.8271	4.4868	4.9590
H8	2.6291	3.5208	2.1598	2.5140	3.0836	1.1051	1.7766		2.1902	2.5445	3.1022	2.8268	2.6007	3.1482	4.2673	4.4868	4.8271	4.9590
C9	3.8057	4.5164	2.5627	2.8058	2.8058	1.5486	2.1902	2.1902		1.1077	1.1077	1.5488	2.1803	2.1803	2.5754	2.8400	2.8400	3.5392
H10	4.1131	4.7018	2.7952	2.5806	3.1370	2.1855	3.1022	2.5445	1.1077		1.7724	2.1792	2.5328	3.0910	2.7964	2.6087	3.1570	3.8126
H11	4.1131	4.7018	2.7952	3.1370	2.5806	2.1855	2.5445	3.1022	1.1077	1.7724		2.1792	3.0910	2.5328	2.7964	3.1570	2.6087	3.8126
C12	4.9937	5.8195	3.9488	4.2484	4.2484	2.5813	2.8268	2.8268	1.5488	2.1792	2.1792		1.1062	1.1062	1.5485	2.2015	2.2015	2.2070
H13	5.1107	5.9816	4.2369	4.4366	4.7815	2.8073	3.1482	2.6007	2.1803	2.5328	3.0910	1.1062		1.7713	2.1841	2.5501	3.1085	2.5328
H14	5.1107	5.9816	4.2369	4.7815	4.4366	2.8073	2.6007	3.1482	2.1803	3.0910	2.5328	1.1062	1.7713		2.1841	3.1085	2.5501	2.5328
C15	6.3406	7.0879	5.1381	5.2685	5.2685	3.9615	4.2673	4.2673	2.5754	2.7964	2.7964	1.5485	2.1841	2.1841		1.1054	1.1054	1.1044
H16	6.5626	7.2419	5.2936	5.1892	5.4890	4.2827	4.8271	4.4868	2.8400	2.6087	3.1570	2.2015	2.5501	3.1085	1.1054		1.7838	1.7854
H17	6.5626	7.2419	5.2936	5.4890	5.1892	4.2827	4.4868	4.8271	2.8400	3.1570	2.6087	2.2015	3.1085	2.5501	1.1054	1.7838		1.7854
H18	7.1925	7.9948	6.0797	6.2579	6.2579	4.7814	4.9590	4.9590	3.5392	3.8126	3.8126	2.2070	2.5328	2.5328	1.1044	1.7854	1.7854

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	110.614	O1	C3	H5	110.614
O1	C3	C6	108.041	H2	O1	C3	107.615
C3	C6	H7	108.558	C3	C6	H8	108.558
C3	C6	C9	112.308	H4	C3	H5	107.865
H4	C3	C6	109.855	H5	C3	C6	109.855
C6	C9	H10	109.613	C6	C9	H11	109.613
C6	C9	C12	112.900	H7	C6	H8	106.997
H7	C6	C9	110.128	H8	C6	C9	110.128
C9	C12	H13	109.281	C9	C12	H14	109.281
C9	C12	C15	112.508	H10	C9	H11	106.270
H10	C9	C12	109.113	H11	C9	C12	109.113
C12	C15	H16	110.998	C12	C15	H17	110.998
C12	C15	H18	111.498	H13	C12	H14	106.389
H13	C12	C15	109.597	H14	C12	C15	109.597
H16	C15	H17	107.580	H16	C15	H18	107.798
H17	C15	H18	107.798

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	O	-0.443
2	H	0.366
3	C	-0.225
4	H	0.118
5	H	0.118
6	C	-0.144
7	H	0.126
8	H	0.126
9	C	-0.342
10	H	0.112
11	H	0.112
12	C	-0.176
13	H	0.115
14	H	0.115
15	C	-0.415
16	H	0.131
17	H	0.131
18	H	0.173

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

	x	y	z	Total
	1.331	0.938	0.000	1.629
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.073	-3.826	0.000
y	-3.826	-43.867	0.000
z	0.000	0.000	-38.668

Traceless
	x	y	z
x	7.194	-3.826	0.000
y	-3.826	-7.497	0.000
z	0.000	0.000	0.302

Polar
3z²-r²	0.605
x²-y²	9.794
xy	-3.826
xz	0.000
yz	0.000

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

	x	y	z
x	8.739	-1.420	0.000
y	-1.420	10.215	0.000
z	0.000	0.000	7.152

<r²> (average value of r²) Å²

<r²>	249.432
(<r²>)^1/2	15.793

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

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

States and conformations

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