CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-271.257688
Energy at 298.15K	-271.271408
Nuclear repulsion energy	245.335048

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4187	3804	54.21
2	A'	3217	2923	68.24
3	A'	3169	2879	59.33
4	A'	3155	2866	31.77
5	A'	3150	2861	57.63
6	A'	3139	2851	51.59
7	A'	3126	2840	26.27
8	A'	1655	1504	3.47
9	A'	1630	1481	6.11
10	A'	1621	1473	0.23
11	A'	1612	1464	1.50
12	A'	1608	1461	0.87
13	A'	1599	1453	6.60
14	A'	1544	1403	1.06
15	A'	1533	1393	2.45
16	A'	1479	1343	10.22
17	A'	1404	1276	34.04
18	A'	1335	1213	54.42
19	A'	1210	1099	1.67
20	A'	1182	1074	99.83
21	A'	1132	1029	0.40
22	A'	1098	998	0.54
23	A'	1072	974	10.33
24	A'	958	870	2.13
25	A'	532	483	12.76
26	A'	387	352	0.15
27	A'	337	306	4.86
28	A'	145	132	1.73
29	A"	3218	2924	206.02
30	A"	3209	2916	10.09
31	A"	3178	2888	7.22
32	A"	3155	2866	20.42
33	A"	3150	2862	33.11
34	A"	1615	1467	6.39
35	A"	1444	1312	0.50
36	A"	1431	1300	0.27
37	A"	1409	1280	0.36
38	A"	1342	1220	1.21
39	A"	1293	1175	2.60
40	A"	1061	964	1.27
41	A"	928	843	0.24
42	A"	830	754	0.46
43	A"	786	714	1.72
44	A"	297	269	132.50
45	A"	262	238	0.95
46	A"	165	150	1.64
47	A"	105	96	4.33
48	A"	83	76	2.09

Unscaled Zero Point Vibrational Energy (zpe) 38588.7 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 35057.8 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/6-311G**

A	B	C
0.53524	0.03817	0.03683

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

Geometric Data calculated at HF/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.309	-2.787	0.000
H2	2.169	-3.166	0.000
C3	1.412	-1.386	0.000
H4	1.956	-1.043	0.880
H5	1.956	-1.043	-0.880
C6	0.011	-0.805	0.000
H7	-0.516	-1.183	-0.873
H8	-0.516	-1.183	0.873
C9	0.000	0.723	0.000
H10	0.540	1.091	0.872
H11	0.540	1.091	-0.872
C12	-1.410	1.314	0.000
H13	-1.951	0.950	0.871
H14	-1.951	0.950	-0.871
C15	-1.420	2.842	0.000
H16	-0.915	3.237	0.878
H17	-0.915	3.237	-0.878
H18	-2.435	3.228	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		0.9396	1.4039	2.0575	2.0575	2.3689	2.5815	2.5815	3.7459	4.0480	4.0480	4.9204	5.0347	5.0347	6.2551	6.4811	6.4811	7.0851
H2	0.9396		1.9337	2.3080	2.3080	3.1983	3.4499	3.4499	4.4529	4.6404	4.6404	5.7341	5.8883	5.8883	6.9980	7.1612	7.1612	7.8792
C3	1.4039	1.9337		1.0901	1.0901	1.5168	2.1261	2.1261	2.5386	2.7673	2.7673	3.9062	4.1868	4.1868	5.0891	5.2503	5.2503	6.0081
H4	2.0575	2.3080	1.0901		1.7599	2.1480	3.0335	2.4761	2.7785	2.5609	3.1028	4.2026	4.3863	4.7229	5.2215	5.1541	5.4456	6.1888
H5	2.0575	2.3080	1.0901	1.7599		2.1480	2.4761	3.0335	2.7785	3.1028	2.5609	4.2026	4.7229	4.3863	5.2215	5.4456	5.1541	6.1888
C6	2.3689	3.1983	1.5168	2.1480	2.1480		1.0873	1.0873	1.5279	2.1527	2.1527	2.5516	2.7729	2.7729	3.9175	4.2388	4.2388	4.7172
H7	2.5815	3.4499	2.1261	3.0335	2.4761	1.0873		1.7452	2.1586	3.0542	2.5069	2.7921	3.1061	2.5705	4.2161	4.7707	4.4380	4.8890
H8	2.5815	3.4499	2.1261	2.4761	3.0335	1.0873	1.7452		2.1586	2.5069	3.0542	2.7921	2.5705	3.1061	4.2161	4.4380	4.7707	4.8890
C9	3.7459	4.4529	2.5386	2.7785	2.7785	1.5279	2.1586	2.1586		1.0898	1.0898	1.5288	2.1488	2.1488	2.5505	2.8159	2.8159	3.4936
H10	4.0480	4.6404	2.7673	2.5609	3.1028	2.1527	3.0542	2.5069	1.0898		1.7439	2.1479	2.4956	3.0440	2.7692	2.5932	3.1283	3.7658
H11	4.0480	4.6404	2.7673	3.1028	2.5609	2.1527	2.5069	3.0542	1.0898	1.7439		2.1479	3.0440	2.4956	2.7692	3.1283	2.5932	3.7658
C12	4.9204	5.7341	3.9062	4.2026	4.2026	2.5516	2.7921	2.7921	1.5288	2.1479	2.1479		1.0884	1.0884	1.5275	2.1710	2.1710	2.1713
H13	5.0347	5.8883	4.1868	4.3863	4.7229	2.7729	3.1061	2.5705	2.1488	2.4956	3.0440	1.0884		1.7419	2.1497	2.5115	3.0603	2.4870
H14	5.0347	5.8883	4.1868	4.7229	4.3863	2.7729	2.5705	3.1061	2.1488	3.0440	2.4956	1.0884	1.7419		2.1497	3.0603	2.5115	2.4870
C15	6.2551	6.9980	5.0891	5.2215	5.2215	3.9175	4.2161	4.2161	2.5505	2.7692	2.7692	1.5275	2.1497	2.1497		1.0871	1.0871	1.0861
H16	6.4811	7.1612	5.2503	5.1541	5.4456	4.2388	4.7707	4.4380	2.8159	2.5932	3.1283	2.1710	2.5115	3.0603	1.0871		1.7555	1.7551
H17	6.4811	7.1612	5.2503	5.4456	5.1541	4.2388	4.4380	4.7707	2.8159	3.1283	2.5932	2.1710	3.0603	2.5115	1.0871	1.7555		1.7551
H18	7.0851	7.8792	6.0081	6.1888	6.1888	4.7172	4.8890	4.8890	3.4936	3.7658	3.7658	2.1713	2.4870	2.4870	1.0861	1.7551	1.7551

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	110.543	O1	C3	H5	110.543
O1	C3	C6	108.338	H2	O1	C3	109.607
C3	C6	H7	108.333	C3	C6	H8	108.333
C3	C6	C9	112.975	H4	C3	H5	107.647
H4	C3	C6	109.885	H5	C3	C6	109.885
C6	C9	H10	109.503	C6	C9	H11	109.503
C6	C9	C12	113.179	H7	C6	H8	106.754
H7	C6	C9	110.115	H8	C6	C9	110.115
C9	C12	H13	109.217	C9	C12	H14	109.217
C9	C12	C15	113.127	H10	C9	H11	106.284
H10	C9	C12	109.069	H11	C9	C12	109.069
C12	C15	H16	111.147	C12	C15	H17	111.147
C12	C15	H18	111.229	H13	C12	H14	106.297
H13	C12	C15	109.377	H14	C12	C15	109.377
H16	C15	H17	107.686	H16	C15	H18	107.730
H17	C15	H18	107.730

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.482
2	H	0.244
3	C	0.138
4	H	0.063
5	H	0.063
6	C	-0.209
7	H	0.098
8	H	0.098
9	C	-0.197
10	H	0.085
11	H	0.085
12	C	-0.194
13	H	0.089
14	H	0.089
15	C	-0.232
16	H	0.085
17	H	0.085
18	H	0.092

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

	x	y	z	Total
	1.364	0.820	0.000	1.591
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.882	-4.037	0.000
y	-4.037	-44.107	0.000
z	0.000	0.000	-39.762

Traceless
	x	y	z
x	7.052	-4.037	0.000
y	-4.037	-6.785	0.000
z	0.000	0.000	-0.267

Polar
3z²-r²	-0.535
x²-y²	9.225
xy	-4.037
xz	0.000
yz	0.000

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

	x	y	z
x	8.822	-0.991	0.000
y	-0.991	9.719	0.000
z	0.000	0.000	7.703

<r²> (average value of r²) Å²

<r²>	300.827
(<r²>)^1/2	17.344

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

using model chemistry: HF/6-311G**

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/6-311G**

States and conformations

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