CCCBDB calculation results Page

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

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-269.680902
Energy at 298.15K	-269.694595
Nuclear repulsion energy	243.959821

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3869	3492	8.28
2	A'	3252	2936	46.50
3	A'	3224	2910	31.80
4	A'	3199	2887	19.77
5	A'	3193	2882	44.77
6	A'	3184	2874	22.84
7	A'	3171	2862	27.22
8	A'	1706	1540	2.69
9	A'	1677	1513	8.15
10	A'	1668	1505	3.91
11	A'	1657	1495	0.40
12	A'	1655	1493	0.01
13	A'	1588	1434	7.69
14	A'	1575	1421	5.03
15	A'	1521	1373	0.29
16	A'	1497	1351	4.45
17	A'	1433	1294	17.97
18	A'	1334	1204	59.19
19	A'	1220	1101	6.10
20	A'	1121	1012	61.81
21	A'	1101	993	0.81
22	A'	1070	966	8.26
23	A'	1041	940	22.07
24	A'	944	852	1.81
25	A'	525	474	15.58
26	A'	390	352	0.56
27	A'	329	297	7.57
28	A'	145	131	2.67
29	A"	3271	2953	99.22
30	A"	3256	2939	30.79
31	A"	3228	2914	1.65
32	A"	3206	2893	8.89
33	A"	3197	2886	48.20
34	A"	1673	1510	8.07
35	A"	1478	1334	1.08
36	A"	1462	1320	1.23
37	A"	1437	1297	0.04
38	A"	1359	1227	0.79
39	A"	1293	1167	1.90
40	A"	1102	995	1.92
41	A"	958	864	0.02
42	A"	854	771	0.60
43	A"	801	723	4.63
44	A"	295	266	165.84
45	A"	259	234	1.45
46	A"	166	150	2.43
47	A"	111	100	6.49
48	A"	83	75	1.74

Unscaled Zero Point Vibrational Energy (zpe) 38887.3 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 35099.7 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 HF/3-21G*

A	B	C
0.52224	0.03794	0.03656

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

Geometric Data calculated at HF/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.314	-2.801	0.000
H2	2.184	-3.222	0.000
C3	1.437	-1.363	0.000
H4	1.972	-1.016	0.879
H5	1.972	-1.016	-0.879
C6	0.018	-0.805	0.000
H7	-0.496	-1.187	-0.874
H8	-0.496	-1.187	0.874
C9	0.000	0.733	0.000
H10	0.528	1.102	0.875
H11	0.528	1.102	-0.875
C12	-1.431	1.303	0.000
H13	-1.961	0.937	0.874
H14	-1.961	0.937	-0.874
C15	-1.437	2.844	0.000
H16	-0.929	3.227	0.879
H17	-0.929	3.227	-0.879
H18	-2.451	3.230	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		0.9659	1.4434	2.0961	2.0961	2.3801	2.5775	2.5775	3.7704	4.0768	4.0768	4.9377	5.0463	5.0463	6.2799	6.4921	6.4921	7.1096
H2	0.9659		2.0030	2.3845	2.3845	3.2452	3.4758	3.4758	4.5174	4.7121	4.7121	5.7913	5.9361	5.9361	7.0642	7.2147	7.2147	7.9435
C3	1.4434	2.0030		1.0861	1.0861	1.5251	2.1286	2.1286	2.5413	2.7695	2.7695	3.9159	4.1954	4.1954	5.0951	5.2386	5.2386	6.0174
H4	2.0961	2.3845	1.0861		1.7590	2.1527	3.0318	2.4730	2.7780	2.5630	3.1060	4.2102	4.3903	4.7276	5.2238	5.1397	5.4321	6.1929
H5	2.0961	2.3845	1.0861	1.7590		2.1527	2.4730	3.0318	2.7780	3.1060	2.5630	4.2102	4.7276	4.3903	5.2238	5.4321	5.1397	6.1929
C6	2.3801	3.2452	1.5251	2.1527	2.1527		1.0837	1.0837	1.5379	2.1597	2.1597	2.5580	2.7775	2.7775	3.9284	4.2342	4.2342	4.7301
H7	2.5775	3.4758	2.1286	3.0318	2.4730	1.0837		1.7487	2.1674	3.0581	2.5083	2.8005	3.1174	2.5810	4.2312	4.7698	4.4360	4.9091
H8	2.5775	3.4758	2.1286	2.4730	3.0318	1.0837	1.7487		2.1674	2.5083	3.0581	2.8005	2.5810	3.1174	4.2312	4.4360	4.7698	4.9091
C9	3.7704	4.5174	2.5413	2.7780	2.7780	1.5379	2.1674	2.1674		1.0869	1.0869	1.5403	2.1563	2.1563	2.5539	2.8032	2.8032	3.4987
H10	4.0768	4.7121	2.7695	2.5630	3.1060	2.1597	3.0581	2.5083	1.0869		1.7502	2.1549	2.4942	3.0464	2.7680	2.5767	3.1169	3.7637
H11	4.0768	4.7121	2.7695	3.1060	2.5630	2.1597	2.5083	3.0581	1.0869	1.7502		2.1549	3.0464	2.4942	2.7680	3.1169	2.5767	3.7637
C12	4.9377	5.7913	3.9159	4.2102	4.2102	2.5580	2.8005	2.8005	1.5403	2.1549	2.1549		1.0855	1.0855	1.5407	2.1738	2.1738	2.1799
H13	5.0463	5.9361	4.1954	4.3903	4.7276	2.7775	3.1174	2.5810	2.1563	2.4942	3.0464	1.0855		1.7481	2.1615	2.5113	3.0624	2.5018
H14	5.0463	5.9361	4.1954	4.7276	4.3903	2.7775	2.5810	3.1174	2.1563	3.0464	2.4942	1.0855	1.7481		2.1615	3.0624	2.5113	2.5018
C15	6.2799	7.0642	5.0951	5.2238	5.2238	3.9284	4.2312	4.2312	2.5539	2.7680	2.7680	1.5407	2.1615	2.1615		1.0849	1.0849	1.0844
H16	6.4921	7.2147	5.2386	5.1397	5.4321	4.2342	4.7698	4.4360	2.8032	2.5767	3.1169	2.1738	2.5113	3.0624	1.0849		1.7572	1.7569
H17	6.4921	7.2147	5.2386	5.4321	5.1397	4.2342	4.4360	4.7698	2.8032	3.1169	2.5767	2.1738	3.0624	2.5113	1.0849	1.7572		1.7569
H18	7.1096	7.9435	6.0174	6.1929	6.1929	4.7301	4.9091	4.9091	3.4987	3.7637	3.7637	2.1799	2.5018	2.5018	1.0844	1.7569	1.7569

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	111.138	O1	C3	H5	111.138
O1	C3	C6	106.571	H2	O1	C3	110.929
C3	C6	H7	108.171	C3	C6	H8	108.171
C3	C6	C9	112.127	H4	C3	H5	108.150
H4	C3	C6	109.922	H5	C3	C6	109.922
C6	C9	H10	109.532	C6	C9	H11	109.532
C6	C9	C12	112.406	H7	C6	H8	107.573
H7	C6	C9	110.325	H8	C6	C9	110.325
C9	C12	H13	109.181	C9	C12	H14	109.181
C9	C12	C15	111.980	H10	C9	H11	107.242
H10	C9	C12	108.995	H11	C9	C12	108.995
C12	C15	H16	110.574	C12	C15	H17	110.574
C12	C15	H18	111.088	H13	C12	H14	107.254
H13	C12	C15	109.564	H14	C12	C15	109.564
H16	C15	H17	108.164	H16	C15	H18	108.169
H17	C15	H18	108.169

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG
1	O	-0.683	-0.764
2	H	0.372	0.439
3	C	-0.064	0.431
4	H	0.180	-0.043
5	H	0.180	-0.043
6	C	-0.428	-0.151
7	H	0.224	0.065
8	H	0.224	0.065
9	C	-0.416	-0.095
10	H	0.201	0.026
11	H	0.201	0.026
12	C	-0.419	0.155
13	H	0.207	-0.019
14	H	0.207	-0.019
15	C	-0.583	-0.252
16	H	0.197	0.059
17	H	0.197	0.059
18	H	0.201	0.061

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

	x	y	z	Total
	1.538	0.992	0.000	1.830
CHELPG	1.549	0.996	0.000	1.841
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.324	-4.327	0.000
y	-4.327	-44.362	0.000
z	0.000	0.000	-39.979

Traceless
	x	y	z
x	7.847	-4.327	0.000
y	-4.327	-7.211	0.000
z	0.000	0.000	-0.635

Polar
3z²-r²	-1.271
x²-y²	10.039
xy	-4.327
xz	0.000
yz	0.000

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

	x	y	z
x	7.857	-1.063	0.000
y	-1.063	8.748	0.000
z	0.000	0.000	6.866

<r²> (average value of r²) Å²

<r²>	302.742
(<r²>)^1/2	17.399

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

using model chemistry: HF/3-21G*

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: HF/3-21G*

States and conformations

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