CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-49.999412
Energy at 298.15K	-50.013022
Nuclear repulsion energy	140.662550

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4077	3675	21.68
2	A'	3274	2952	114.38
3	A'	3234	2915	58.79
4	A'	3210	2893	148.20
5	A'	3207	2891	29.10
6	A'	3194	2879	94.98
7	A'	3188	2873	14.63
8	A'	1667	1502	4.27
9	A'	1649	1487	9.44
10	A'	1640	1478	0.10
11	A'	1634	1473	0.17
12	A'	1631	1470	1.69
13	A'	1583	1427	11.95
14	A'	1557	1404	3.45
15	A'	1542	1390	1.44
16	A'	1490	1343	2.39
17	A'	1414	1274	10.95
18	A'	1315	1185	58.58
19	A'	1214	1094	9.54
20	A'	1158	1044	14.10
21	A'	1147	1034	81.31
22	A'	1099	990	32.47
23	A'	1070	965	4.22
24	A'	965	870	5.35
25	A'	521	470	17.06
26	A'	386	348	0.26
27	A'	331	298	7.91
28	A'	143	129	2.86
29	A"	3298	2973	272.50
30	A"	3279	2955	93.48
31	A"	3250	2930	34.44
32	A"	3247	2927	29.27
33	A"	3221	2903	7.18
34	A"	1634	1473	8.59
35	A"	1445	1302	0.78
36	A"	1435	1294	1.14
37	A"	1407	1268	0.01
38	A"	1339	1207	1.55
39	A"	1281	1155	2.64
40	A"	1072	966	1.24
41	A"	935	843	0.00
42	A"	839	756	0.23
43	A"	791	713	3.95
44	A"	290	261	209.14
45	A"	249	225	1.13
46	A"	153	138	3.13
47	A"	103	93	7.13
48	A"	78	70	4.15

Unscaled Zero Point Vibrational Energy (zpe) 38942.7 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 35102.9 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/CEP-31G

A	B	C
0.52174	0.03737	0.03603

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

Geometric Data calculated at HF/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.300	-2.838	0.000
H2	2.143	-3.290	0.000
C3	1.418	-1.394	0.000
H4	1.967	-1.068	0.886
H5	1.967	-1.068	-0.886
C6	0.001	-0.814	0.000
H7	-0.527	-1.190	-0.876
H8	-0.527	-1.190	0.876
C9	0.000	0.731	0.000
H10	0.541	1.099	0.877
H11	0.541	1.099	-0.877
C12	-1.426	1.329	0.000
H13	-1.969	0.966	0.876
H14	-1.969	0.966	-0.876
C15	-1.421	2.874	0.000
H16	-0.909	3.263	0.882
H17	-0.909	3.263	-0.882
H18	-2.437	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		0.9564	1.4486	2.0888	2.0888	2.4048	2.6117	2.6117	3.7989	4.1045	4.1045	4.9796	5.0915	5.0915	6.3275	6.5487	6.5487	7.1631
H2	0.9564		2.0296	2.3988	2.3988	3.2737	3.5079	3.5079	4.5569	4.7541	4.7541	5.8373	5.9823	5.9823	7.1207	7.2829	7.2829	8.0030
C3	1.4486	2.0296		1.0916	1.0916	1.5315	2.1433	2.1433	2.5555	2.7849	2.7849	3.9380	4.2204	4.2204	5.1270	5.2810	5.2810	6.0536
H4	2.0888	2.3988	1.0916		1.7711	2.1710	3.0558	2.4969	2.8089	2.5940	3.1360	4.2475	4.4302	4.7675	5.2730	5.1990	5.4912	6.2465
H5	2.0888	2.3988	1.0916	1.7711		2.1710	2.4969	3.0558	2.8089	3.1360	2.5940	4.2475	4.7675	4.4302	5.2730	5.4912	5.1990	6.2465
C6	2.4048	3.2737	1.5315	2.1710	2.1710		1.0898	1.0898	1.5458	2.1730	2.1730	2.5750	2.7959	2.7959	3.9535	4.2702	4.2702	4.7592
H7	2.6117	3.5079	2.1433	3.0558	2.4969	1.0898		1.7524	2.1767	3.0748	2.5262	2.8147	3.1301	2.5939	4.2531	4.8034	4.4701	4.9332
H8	2.6117	3.5079	2.1433	2.4969	3.0558	1.0898	1.7524		2.1767	2.5262	3.0748	2.8147	2.5939	3.1301	4.2531	4.4701	4.8034	4.9332
C9	3.7989	4.5569	2.5555	2.8089	2.8089	1.5458	2.1767	2.1767		1.0938	1.0938	1.5463	2.1676	2.1676	2.5715	2.8311	2.8311	3.5210
H10	4.1045	4.7541	2.7849	2.5940	3.1360	2.1730	3.0748	2.5262	1.0938		1.7533	2.1659	2.5135	3.0640	2.7876	2.6050	3.1430	3.7895
H11	4.1045	4.7541	2.7849	3.1360	2.5940	2.1730	2.5262	3.0748	1.0938	1.7533		2.1659	3.0640	2.5135	2.7876	3.1430	2.6050	3.7895
C12	4.9796	5.8373	3.9380	4.2475	4.2475	2.5750	2.8147	2.8147	1.5463	2.1659	2.1659		1.0922	1.0922	1.5455	2.1883	2.1883	2.1912
H13	5.0915	5.9823	4.2204	4.4302	4.7675	2.7959	3.1301	2.5939	2.1676	2.5135	3.0640	1.0922		1.7512	2.1699	2.5304	3.0809	2.5117
H14	5.0915	5.9823	4.2204	4.7675	4.4302	2.7959	2.5939	3.1301	2.1676	3.0640	2.5135	1.0922	1.7512		2.1699	3.0809	2.5304	2.5117
C15	6.3275	7.1207	5.1270	5.2730	5.2730	3.9535	4.2531	4.2531	2.5715	2.7876	2.7876	1.5455	2.1699	2.1699		1.0918	1.0918	1.0907
H16	6.5487	7.2829	5.2810	5.1990	5.4912	4.2702	4.8034	4.4701	2.8311	2.6050	3.1430	2.1883	2.5304	3.0809	1.0918		1.7639	1.7640
H17	6.5487	7.2829	5.2810	5.4912	5.1990	4.2702	4.4701	4.8034	2.8311	3.1430	2.6050	2.1883	3.0809	2.5304	1.0918	1.7639		1.7640
H18	7.1631	8.0030	6.0536	6.2465	6.2465	4.7592	4.9332	4.9332	3.5210	3.7895	3.7895	2.1912	2.5117	2.5117	1.0907	1.7640	1.7640

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	109.826	O1	C3	H5	109.826
O1	C3	C6	107.562	H2	O1	C3	113.522
C3	C6	H7	108.526	C3	C6	H8	108.526
C3	C6	C9	112.284	H4	C3	H5	108.432
H4	C3	C6	110.596	H5	C3	C6	110.596
C6	C9	H10	109.629	C6	C9	H11	109.629
C6	C9	C12	112.762	H7	C6	H8	107.031
H7	C6	C9	110.156	H8	C6	C9	110.156
C9	C12	H13	109.265	C9	C12	H14	109.265
C9	C12	C15	112.547	H10	C9	H11	106.539
H10	C9	C12	109.043	H11	C9	C12	109.043
C12	C15	H16	110.972	C12	C15	H17	110.972
C12	C15	H18	111.271	H13	C12	H14	106.580
H13	C12	C15	109.503	H14	C12	C15	109.503
H16	C15	H17	107.764	H16	C15	H18	107.854
H17	C15	H18	107.854

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	O	-0.578
2	H	0.368
3	C	-0.055
4	H	0.085
5	H	0.085
6	C	-0.030
7	H	0.083
8	H	0.083
9	C	-0.225
10	H	0.061
11	H	0.061
12	C	-0.083
13	H	0.068
14	H	0.068
15	C	-0.289
16	H	0.086
17	H	0.086
18	H	0.127

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

	x	y	z	Total
	1.698	1.262	0.000	2.115
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.906	-4.692	0.000
y	-4.692	-45.895	0.000
z	0.000	0.000	-39.504

Traceless
	x	y	z
x	8.794	-4.692	0.000
y	-4.692	-9.190	0.000
z	0.000	0.000	0.396

Polar
3z²-r²	0.793
x²-y²	11.989
xy	-4.692
xz	0.000
yz	0.000

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

	x	y	z
x	7.975	-1.106	0.000
y	-1.106	9.156	0.000
z	0.000	0.000	6.737

<r²> (average value of r²) Å²

<r²>	249.031
(<r²>)^1/2	15.781

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

using model chemistry: HF/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: HF/CEP-31G

States and conformations

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