CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-51.388534
Energy at 298.15K	-51.401758
Nuclear repulsion energy	139.575593

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3658	3565	3.28
2	A'	3064	2986	69.30
3	A'	3000	2923	58.23
4	A'	2977	2901	23.22
5	A'	2973	2897	91.77
6	A'	2960	2884	43.68
7	A'	2946	2871	37.22
8	A'	1542	1503	6.87
9	A'	1532	1493	4.98
10	A'	1522	1483	2.52
11	A'	1514	1475	0.80
12	A'	1513	1474	0.23
13	A'	1440	1403	10.46
14	A'	1428	1392	3.22
15	A'	1396	1360	0.78
16	A'	1361	1326	3.11
17	A'	1297	1264	7.68
18	A'	1219	1188	36.21
19	A'	1119	1090	5.46
20	A'	1075	1048	0.59
21	A'	1046	1020	30.43
22	A'	997	972	80.27
23	A'	990	965	1.55
24	A'	892	869	6.92
25	A'	481	469	15.08
26	A'	357	348	0.14
27	A'	304	296	6.52
28	A'	132	128	2.34
29	A"	3065	2987	211.23
30	A"	3057	2979	1.23
31	A"	3019	2942	14.12
32	A"	2996	2919	52.65
33	A"	2991	2915	0.61
34	A"	1521	1482	8.43
35	A"	1329	1295	0.72
36	A"	1319	1285	0.99
37	A"	1293	1260	0.16
38	A"	1233	1202	0.04
39	A"	1178	1148	1.17
40	A"	991	965	1.10
41	A"	868	846	0.00
42	A"	784	764	0.16
43	A"	744	725	4.34
44	A"	270	263	161.71
45	A"	232	226	0.92
46	A"	137	133	2.05
47	A"	92	90	5.81
48	A"	68	66	2.48

Unscaled Zero Point Vibrational Energy (zpe) 35960.3 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 35043.3 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-121G

A	B	C
0.51422	0.03685	0.03553

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.307	-2.865	0.000
H2	2.191	-3.287	0.000
C3	1.436	-1.396	0.000
H4	1.988	-1.062	0.895
H5	1.988	-1.062	-0.895
C6	0.014	-0.812	0.000
H7	-0.518	-1.193	-0.883
H8	-0.518	-1.193	0.883
C9	0.000	0.740	0.000
H10	0.544	1.116	0.883
H11	0.544	1.116	-0.883
C12	-1.435	1.333	0.000
H13	-1.981	0.960	0.881
H14	-1.981	0.960	-0.881
C15	-1.450	2.883	0.000
H16	-0.939	3.283	0.888
H17	-0.939	3.283	-0.888
H18	-2.477	3.273	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		0.9801	1.4746	2.1251	2.1251	2.4258	2.6275	2.6275	3.8342	4.1477	4.1477	5.0138	5.1196	5.1196	6.3749	6.6053	6.6053	7.2104
H2	0.9801		2.0364	2.4071	2.4071	3.2963	3.5361	3.5361	4.5845	4.7828	4.7828	5.8733	6.0180	6.0180	7.1647	7.3319	7.3319	8.0516
C3	1.4746	2.0364		1.1036	1.1036	1.5372	2.1542	2.1542	2.5737	2.8075	2.8075	3.9612	4.2427	4.2427	5.1615	5.3220	5.3220	6.0920
H4	2.1251	2.4071	1.1036		1.7907	2.1822	3.0763	2.5100	2.8288	2.6130	3.1607	4.2731	4.4544	4.7957	5.3095	5.2395	5.5346	6.2878
H5	2.1251	2.4071	1.1036	1.7907		2.1822	2.5100	3.0763	2.8288	3.1607	2.6130	4.2731	4.7957	4.4544	5.3095	5.5346	5.2395	6.2878
C6	2.4258	3.2963	1.5372	2.1822	2.1822		1.0996	1.0996	1.5520	2.1854	2.1854	2.5887	2.8099	2.8099	3.9748	4.2975	4.2975	4.7848
H7	2.6275	3.5361	2.1542	3.0763	2.5100	1.0996		1.7666	2.1878	3.0951	2.5416	2.8291	3.1447	2.6029	4.2741	4.8327	4.4965	4.9565
H8	2.6275	3.5361	2.1542	2.5100	3.0763	1.0996	1.7666		2.1878	2.5416	3.0951	2.8291	2.6029	3.1447	4.2741	4.4965	4.8327	4.9565
C9	3.8342	4.5845	2.5737	2.8288	2.8288	1.5520	2.1878	2.1878		1.1031	1.1031	1.5531	2.1792	2.1792	2.5878	2.8529	2.8529	3.5431
H10	4.1477	4.7828	2.8075	2.6130	3.1607	2.1854	3.0951	2.5416	1.1031		1.7661	2.1784	2.5298	3.0844	2.8075	2.6267	3.1678	3.8162
H11	4.1477	4.7828	2.8075	3.1607	2.6130	2.1854	2.5416	3.0951	1.1031	1.7661		2.1784	3.0844	2.5298	2.8075	3.1678	2.6267	3.8162
C12	5.0138	5.8733	3.9612	4.2731	4.2731	2.5887	2.8291	2.8291	1.5531	2.1784	2.1784		1.1018	1.1018	1.5505	2.1997	2.1997	2.2021
H13	5.1196	6.0180	4.2427	4.4544	4.7957	2.8099	3.1447	2.6029	2.1792	2.5298	3.0844	1.1018		1.7630	2.1816	2.5466	3.1008	2.5248
H14	5.1196	6.0180	4.2427	4.7957	4.4544	2.8099	2.6029	3.1447	2.1792	3.0844	2.5298	1.1018	1.7630		2.1816	3.1008	2.5466	2.5248
C15	6.3749	7.1647	5.1615	5.3095	5.3095	3.9748	4.2741	4.2741	2.5878	2.8075	2.8075	1.5505	2.1816	2.1816		1.0997	1.0997	1.0987
H16	6.6053	7.3319	5.3220	5.2395	5.5346	4.2975	4.8327	4.4965	2.8529	2.6267	3.1678	2.1997	2.5466	3.1008	1.0997		1.7756	1.7762
H17	6.6053	7.3319	5.3220	5.5346	5.2395	4.2975	4.4965	4.8327	2.8529	3.1678	2.6267	2.1997	3.1008	2.5466	1.0997	1.7756		1.7762
H18	7.2104	8.0516	6.0920	6.2878	6.2878	4.7848	4.9565	4.9565	3.5431	3.8162	3.8162	2.2021	2.5248	2.5248	1.0987	1.7762	1.7762

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	110.194	O1	C3	H5	110.194
O1	C3	C6	107.284	H2	O1	C3	110.497
C3	C6	H7	108.426	C3	C6	H8	108.426
C3	C6	C9	112.839	H4	C3	H5	108.440
H4	C3	C6	110.367	H5	C3	C6	110.367
C6	C9	H10	109.633	C6	C9	H11	109.633
C6	C9	C12	112.964	H7	C6	H8	106.898
H7	C6	C9	110.028	H8	C6	C9	110.028
C9	C12	H13	109.161	C9	C12	H14	109.161
C9	C12	C15	112.990	H10	C9	H11	106.353
H10	C9	C12	109.020	H11	C9	C12	109.020
C12	C15	H16	111.059	C12	C15	H17	111.059
C12	C15	H18	111.314	H13	C12	H14	106.273
H13	C12	C15	109.517	H14	C12	C15	109.517
H16	C15	H17	107.663	H16	C15	H18	107.790
H17	C15	H18	107.790

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	O	-0.470
2	H	0.332
3	C	-0.175
4	H	0.118
5	H	0.118
6	C	-0.190
7	H	0.137
8	H	0.137
9	C	-0.242
10	H	0.113
11	H	0.113
12	C	-0.195
13	H	0.126
14	H	0.126
15	C	-0.473
16	H	0.139
17	H	0.139
18	H	0.147

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

	x	y	z	Total
	1.534	1.073	0.000	1.872
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.484	-4.745	0.000
y	-4.745	-45.024	0.000
z	0.000	0.000	-40.106

Traceless
	x	y	z
x	8.080	-4.745	0.000
y	-4.745	-7.729	0.000
z	0.000	0.000	-0.352

Polar
3z²-r²	-0.703
x²-y²	10.540
xy	-4.745
xz	0.000
yz	0.000

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

	x	y	z
x	9.608	-1.183	0.000
y	-1.183	10.754	0.000
z	0.000	0.000	8.307

<r²> (average value of r²) Å²

<r²>	252.222
(<r²>)^1/2	15.881

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

using model chemistry: B3LYP/CEP-121G

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-121G

States and conformations

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