CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-272.942430
Energy at 298.15K	-272.955630
Nuclear repulsion energy	241.796434

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3684	3541	2.68
2	A'	3122	3000	61.15
3	A'	3053	2935	53.28
4	A'	3031	2913	16.97
5	A'	3029	2911	79.04
6	A'	3015	2898	36.35
7	A'	3001	2884	43.75
8	A'	1539	1479	14.84
9	A'	1531	1471	3.56
10	A'	1523	1464	3.76
11	A'	1516	1457	0.57
12	A'	1516	1457	0.29
13	A'	1455	1399	6.50
14	A'	1434	1378	9.71
15	A'	1405	1350	0.31
16	A'	1373	1319	3.28
17	A'	1308	1257	15.38
18	A'	1236	1188	31.63
19	A'	1132	1088	9.58
20	A'	1093	1050	0.28
21	A'	1064	1023	20.88
22	A'	1007	968	59.14
23	A'	1002	963	22.60
24	A'	904	869	9.56
25	A'	489	470	15.77
26	A'	361	347	0.15
27	A'	308	296	6.45
28	A'	134	128	2.50
29	A"	3123	3001	186.92
30	A"	3115	2994	11.23
31	A"	3079	2959	14.46
32	A"	3051	2932	9.83
33	A"	3047	2928	43.22
34	A"	1521	1462	11.73
35	A"	1331	1279	1.61
36	A"	1323	1271	0.73
37	A"	1301	1251	0.08
38	A"	1241	1193	0.39
39	A"	1186	1140	0.92
40	A"	997	959	0.96
41	A"	878	844	0.79
42	A"	796	765	0.08
43	A"	753	724	9.61
44	A"	276	265	170.06
45	A"	230	221	0.48
46	A"	137	132	2.44
47	A"	91	87	6.07
48	A"	69	67	2.58

Unscaled Zero Point Vibrational Energy (zpe) 36402.3 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 34989.9 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 B3LYP/LANL2DZ

A	B	C
0.51691	0.03727	0.03594

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.330	-2.831	0.000
H2	2.216	-3.251	0.000
C3	1.447	-1.369	0.000
H4	1.994	-1.026	0.894
H5	1.994	-1.026	-0.894
C6	0.027	-0.802	0.000
H7	-0.503	-1.187	-0.883
H8	-0.503	-1.187	0.883
C9	0.000	0.741	0.000
H10	0.540	1.122	0.883
H11	0.540	1.122	-0.883
C12	-1.434	1.315	0.000
H13	-1.975	0.936	0.881
H14	-1.975	0.936	-0.881
C15	-1.465	2.857	0.000
H16	-0.958	3.261	0.887
H17	-0.958	3.261	-0.887
H18	-2.495	3.237	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		0.9802	1.4669	2.1209	2.1209	2.4119	2.6157	2.6157	3.8124	4.1270	4.1270	4.9834	5.0883	5.0883	6.3383	6.5681	6.5681	7.1739
H2	0.9802		2.0331	2.4079	2.4079	3.2849	3.5256	3.5256	4.5662	4.7656	4.7656	5.8457	5.9890	5.9890	7.1317	7.2984	7.2984	8.0184
C3	1.4669	2.0331		1.1031	1.1031	1.5290	2.1476	2.1476	2.5586	2.7940	2.7940	3.9374	4.2183	4.2183	5.1322	5.2921	5.2921	6.0628
H4	2.1209	2.4079	1.1031		1.7885	2.1728	3.0689	2.5021	2.8108	2.5942	3.1444	4.2467	4.4274	4.7700	5.2771	5.2053	5.5017	6.2556
H5	2.1209	2.4079	1.1031	1.7885		2.1728	2.5021	3.0689	2.8108	3.1444	2.5942	4.2467	4.7700	4.4274	5.2771	5.5017	5.2053	6.2556
C6	2.4119	3.2849	1.5290	2.1728	2.1728		1.0991	1.0991	1.5438	2.1782	2.1782	2.5721	2.7932	2.7932	3.9518	4.2738	4.2738	4.7621
H7	2.6157	3.5256	2.1476	3.0689	2.5021	1.0991		1.7656	2.1801	3.0882	2.5337	2.8122	3.1283	2.5836	4.2503	4.8093	4.4717	4.9324
H8	2.6157	3.5256	2.1476	2.5021	3.0689	1.0991	1.7656		2.1801	2.5337	3.0882	2.8122	2.5836	3.1283	4.2503	4.4717	4.8093	4.9324
C9	3.8124	4.5662	2.5586	2.8108	2.8108	1.5438	2.1801	2.1801		1.1023	1.1023	1.5447	2.1711	2.1711	2.5736	2.8378	2.8378	3.5294
H10	4.1270	4.7656	2.7940	2.5942	3.1444	2.1782	3.0882	2.5337	1.1023		1.7654	2.1709	2.5213	3.0770	2.7947	2.6113	3.1545	3.8034
H11	4.1270	4.7656	2.7940	3.1444	2.5942	2.1782	2.5337	3.0882	1.1023	1.7654		2.1709	3.0770	2.5213	2.7947	3.1545	2.6113	3.8034
C12	4.9834	5.8457	3.9374	4.2467	4.2467	2.5721	2.8122	2.8122	1.5447	2.1709	2.1709		1.1009	1.1009	1.5427	2.1913	2.1913	2.1959
H13	5.0883	5.9890	4.2183	4.4274	4.7700	2.7932	3.1283	2.5836	2.1711	2.5213	3.0770	1.1009		1.7620	2.1744	2.5379	3.0931	2.5188
H14	5.0883	5.9890	4.2183	4.7700	4.4274	2.7932	2.5836	3.1283	2.1711	3.0770	2.5213	1.1009	1.7620		2.1744	3.0931	2.5379	2.5188
C15	6.3383	7.1317	5.1322	5.2771	5.2771	3.9518	4.2503	4.2503	2.5736	2.7947	2.7947	1.5427	2.1744	2.1744		1.0988	1.0988	1.0981
H16	6.5681	7.2984	5.2921	5.2053	5.5017	4.2738	4.8093	4.4717	2.8378	2.6113	3.1545	2.1913	2.5379	3.0931	1.0988		1.7743	1.7752
H17	6.5681	7.2984	5.2921	5.5017	5.2053	4.2738	4.4717	4.8093	2.8378	3.1545	2.6113	2.1913	3.0931	2.5379	1.0988	1.7743		1.7752
H18	7.1739	8.0184	6.0628	6.2556	6.2556	4.7621	4.9324	4.9324	3.5294	3.8034	3.8034	2.1959	2.5188	2.5188	1.0981	1.7752	1.7752

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	110.431	O1	C3	H5	110.431
O1	C3	C6	107.217	H2	O1	C3	110.795
C3	C6	H7	108.501	C3	C6	H8	108.501
C3	C6	C9	112.748	H4	C3	H5	108.317
H4	C3	C6	110.226	H5	C3	C6	110.226
C6	C9	H10	109.674	C6	C9	H11	109.674
C6	C9	C12	112.775	H7	C6	H8	106.875
H7	C6	C9	110.014	H8	C6	C9	110.014
C9	C12	H13	109.151	C9	C12	H14	109.151
C9	C12	C15	112.937	H10	C9	H11	106.407
H10	C9	C12	109.053	H11	C9	C12	109.053
C12	C15	H16	110.988	C12	C15	H17	110.988
C12	C15	H18	111.399	H13	C12	H14	106.311
H13	C12	C15	109.537	H14	C12	C15	109.537
H16	C15	H17	107.676	H16	C15	H18	107.814
H17	C15	H18	107.814

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	O	-0.488
2	H	0.343
3	C	-0.286
4	H	0.173
5	H	0.173
6	C	-0.311
7	H	0.192
8	H	0.192
9	C	-0.309
10	H	0.165
11	H	0.165
12	C	-0.304
13	H	0.178
14	H	0.178
15	C	-0.650
16	H	0.194
17	H	0.194
18	H	0.201

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

	x	y	z	Total
	1.537	1.115	0.000	1.899
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.331	-4.350	0.000
y	-4.350	-44.172	0.000
z	0.000	0.000	-39.022

Traceless
	x	y	z
x	8.266	-4.350	0.000
y	-4.350	-7.996	0.000
z	0.000	0.000	-0.271

Polar
3z²-r²	-0.542
x²-y²	10.841
xy	-4.350
xz	0.000
yz	0.000

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

	x	y	z
x	8.501	-1.252	0.000
y	-1.252	9.615	0.000
z	0.000	0.000	7.115

<r²> (average value of r²) Å²

<r²>	307.262
(<r²>)^1/2	17.529

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

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ

States and conformations

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