CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-271.485800
Energy at 298.15K	-271.499169
Nuclear repulsion energy	242.467402

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3470	3348	1.95
2	A'	3110	3001	37.00
3	A'	3064	2956	34.13
4	A'	3045	2938	37.26
5	A'	3042	2935	15.00
6	A'	3026	2920	11.29
7	A'	2976	2872	46.17
8	A'	1592	1536	3.13
9	A'	1573	1518	7.55
10	A'	1564	1509	3.24
11	A'	1552	1498	0.18
12	A'	1547	1493	0.02
13	A'	1472	1420	5.20
14	A'	1461	1409	4.50
15	A'	1405	1356	0.55
16	A'	1386	1338	5.38
17	A'	1332	1285	17.26
18	A'	1256	1212	35.42
19	A'	1139	1099	5.23
20	A'	1055	1018	0.10
21	A'	1026	990	28.76
22	A'	1018	983	11.53
23	A'	985	950	39.90
24	A'	899	867	3.78
25	A'	490	473	13.46
26	A'	366	353	0.21
27	A'	307	297	6.30
28	A'	135	130	2.06
29	A"	3114	3005	107.30
30	A"	3107	2998	0.27
31	A"	3075	2968	5.55
32	A"	3050	2943	2.71
33	A"	3000	2894	62.15
34	A"	1568	1513	8.22
35	A"	1375	1327	0.87
36	A"	1360	1312	1.18
37	A"	1336	1289	0.51
38	A"	1261	1217	0.08
39	A"	1194	1152	0.35
40	A"	1030	994	1.72
41	A"	896	864	0.02
42	A"	805	777	0.33
43	A"	756	730	5.56
44	A"	294	284	133.28
45	A"	248	239	0.74
46	A"	151	146	1.93
47	A"	104	100	5.04
48	A"	74	71	0.92

Unscaled Zero Point Vibrational Energy (zpe) 36545.2 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 35262.5 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/3-21G

A	B	C
0.51268	0.03766	0.03628

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.308	-2.820	0.000
H2	2.222	-3.213	0.000
C3	1.447	-1.366	0.000
H4	1.984	-1.000	0.890
H5	1.984	-1.000	-0.890
C6	0.023	-0.805	0.000
H7	-0.496	-1.193	-0.884
H8	-0.496	-1.193	0.884
C9	0.000	0.736	0.000
H10	0.535	1.110	0.884
H11	0.535	1.110	-0.884
C12	-1.435	1.308	0.000
H13	-1.970	0.935	0.883
H14	-1.970	0.935	-0.883
C15	-1.446	2.851	0.000
H16	-0.932	3.239	0.888
H17	-0.932	3.239	-0.888
H18	-2.470	3.240	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		0.9951	1.4609	2.1358	2.1358	2.3894	2.5846	2.5846	3.7886	4.1020	4.1020	4.9559	5.0616	5.0616	6.3044	6.5205	6.5205	7.1410
H2	0.9951		2.0033	2.3971	2.3971	3.2607	3.4995	3.4995	4.5311	4.7244	4.7244	5.8148	5.9628	5.9628	7.0873	7.2365	7.2365	7.9785
C3	1.4609	2.0033		1.1021	1.1021	1.5302	2.1414	2.1414	2.5515	2.7830	2.7830	3.9311	4.2126	4.2126	5.1139	5.2585	5.2585	6.0461
H4	2.1358	2.3971	1.1021		1.7803	2.1624	3.0554	2.4874	2.7826	2.5602	3.1151	4.2200	4.4019	4.7457	5.2337	5.1454	5.4438	6.2138
H5	2.1358	2.3971	1.1021	1.7803		2.1624	2.4874	3.0554	2.7826	3.1151	2.5602	4.2200	4.7457	4.4019	5.2337	5.4438	5.1454	6.2138
C6	2.3894	3.2607	1.5302	2.1624	2.1624		1.0962	1.0962	1.5412	2.1709	2.1709	2.5674	2.7892	2.7892	3.9407	4.2494	4.2494	4.7518
H7	2.5846	3.4995	2.1414	3.0554	2.4874	1.0962		1.7684	2.1792	3.0816	2.5236	2.8144	3.1346	2.5888	4.2479	4.7934	4.4539	4.9329
H8	2.5846	3.4995	2.1414	2.4874	3.0554	1.0962	1.7684		2.1792	2.5236	3.0816	2.8144	2.5888	3.1346	4.2479	4.4539	4.7934	4.9329
C9	3.7886	4.5311	2.5515	2.7826	2.7826	1.5412	2.1792	2.1792		1.0993	1.0993	1.5445	2.1677	2.1677	2.5625	2.8148	2.8148	3.5174
H10	4.1020	4.7244	2.7830	2.5602	3.1151	2.1709	3.0816	2.5236	1.0993		1.7687	2.1679	2.5104	3.0703	2.7814	2.5852	3.1342	3.7877
H11	4.1020	4.7244	2.7830	3.1151	2.5602	2.1709	2.5236	3.0816	1.0993	1.7687		2.1679	3.0703	2.5104	2.7814	3.1342	2.5852	3.7877
C12	4.9559	5.8148	3.9311	4.2200	4.2200	2.5674	2.8144	2.8144	1.5445	2.1679	2.1679		1.0980	1.0980	1.5434	2.1839	2.1839	2.1918
H13	5.0616	5.9628	4.2126	4.4019	4.7457	2.7892	3.1346	2.5888	2.1677	2.5104	3.0703	1.0980		1.7664	2.1742	2.5270	3.0857	2.5185
H14	5.0616	5.9628	4.2126	4.7457	4.4019	2.7892	2.5888	3.1346	2.1677	3.0703	2.5104	1.0980	1.7664		2.1742	3.0857	2.5270	2.5185
C15	6.3044	7.0873	5.1139	5.2337	5.2337	3.9407	4.2479	4.2479	2.5625	2.7814	2.7814	1.5434	2.1742	2.1742		1.0963	1.0963	1.0956
H16	6.5205	7.2365	5.2585	5.1454	5.4438	4.2494	4.7934	4.4539	2.8148	2.5852	3.1342	2.1839	2.5270	3.0857	1.0963		1.7750	1.7759
H17	6.5205	7.2365	5.2585	5.4438	5.1454	4.2494	4.4539	4.7934	2.8148	3.1342	2.5852	2.1839	3.0857	2.5270	1.0963	1.7750		1.7759
H18	7.1410	7.9785	6.0461	6.2138	6.2138	4.7518	4.9329	4.9329	3.5174	3.7877	3.7877	2.1918	2.5185	2.5185	1.0956	1.7759	1.7759

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	112.129	O1	C3	H5	112.129
O1	C3	C6	106.016	H2	O1	C3	107.806
C3	C6	H7	108.107	C3	C6	H8	108.107
C3	C6	C9	112.351	H4	C3	H5	107.743
H4	C3	C6	109.392	H5	C3	C6	109.392
C6	C9	H10	109.471	C6	C9	H11	109.471
C6	C9	C12	112.615	H7	C6	H8	107.528
H7	C6	C9	110.295	H8	C6	C9	110.295
C9	C12	H13	109.062	C9	C12	H14	109.062
C9	C12	C15	112.163	H10	C9	H11	107.126
H10	C9	C12	109.002	H11	C9	C12	109.002
C12	C15	H16	110.504	C12	C15	H17	110.504
C12	C15	H18	111.174	H13	C12	H14	107.110
H13	C12	C15	109.654	H14	C12	C15	109.654
H16	C15	H17	108.099	H16	C15	H18	108.230
H17	C15	H18	108.230

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	O	-0.552	-0.625
2	H	0.331	0.393
3	C	-0.130	0.231
4	H	0.165	-0.007
5	H	0.165	-0.007
6	C	-0.379	-0.084
7	H	0.200	0.060
8	H	0.200	0.060
9	C	-0.369	-0.187
10	H	0.181	0.058
11	H	0.181	0.058
12	C	-0.374	0.137
13	H	0.187	-0.002
14	H	0.187	-0.002
15	C	-0.552	-0.346
16	H	0.185	0.088
17	H	0.185	0.088
18	H	0.186	0.088

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

	x	y	z	Total
	1.401	0.763	0.000	1.595
CHELPG
AIM
ESP	1.409	0.769	0.000	1.605

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.203	-4.253	0.000
y	-4.253	-42.686	0.000
z	0.000	0.000	-39.538

Traceless
	x	y	z
x	6.909	-4.253	0.000
y	-4.253	-5.816	0.000
z	0.000	0.000	-1.093

Polar
3z²-r²	-2.187
x²-y²	8.483
xy	-4.253
xz	0.000
yz	0.000

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

	x	y	z
x	8.247	-1.221	0.000
y	-1.221	9.271	0.000
z	0.000	0.000	7.027

<r²> (average value of r²) Å²

<r²>	304.560
(<r²>)^1/2	17.452

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

using model chemistry: B3LYP/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: B3LYP/3-21G

States and conformations

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