CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-272.756145
Energy at 298.15K	-272.769534
Nuclear repulsion energy	254.025050

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3678	3508	2.09
2	A	3162	3015	26.62
3	A	3147	3001	40.35
4	A	3143	2998	68.28
5	A	3139	2993	28.02
6	A	3120	2975	25.66
7	A	3084	2941	5.74
8	A	3064	2922	43.12
9	A	3058	2916	17.57
10	A	3057	2916	33.18
11	A	3044	2903	18.33
12	A	3001	2862	51.04
13	A	1552	1480	9.99
14	A	1542	1470	9.03
15	A	1540	1468	2.21
16	A	1539	1467	4.70
17	A	1531	1460	6.36
18	A	1526	1455	0.94
19	A	1457	1389	3.95
20	A	1446	1379	3.93
21	A	1440	1373	30.44
22	A	1413	1348	9.34
23	A	1393	1328	4.59
24	A	1346	1283	0.67
25	A	1335	1273	8.05
26	A	1303	1243	6.00
27	A	1265	1206	15.93
28	A	1214	1158	15.13
29	A	1160	1106	18.23
30	A	1123	1071	13.91
31	A	1106	1055	48.39
32	A	1064	1015	3.08
33	A	1030	983	5.21
34	A	977	931	8.42
35	A	926	883	41.24
36	A	903	862	1.15
37	A	857	817	0.63
38	A	770	734	4.34
39	A	483	461	10.40
40	A	447	426	0.31
41	A	403	385	12.80
42	A	314	299	15.08
43	A	300	286	146.26
44	A	255	243	0.25
45	A	236	225	0.12
46	A	173	165	2.31
47	A	112	107	0.03
48	A	78	74	0.81

Unscaled Zero Point Vibrational Energy (zpe) 36624.4 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 34928.7 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 B1B95/6-31G

A	B	C
0.23138	0.05762	0.04963

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

Geometric Data calculated at B1B95/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.521	1.297	0.209
H2	-0.846	2.101	-0.097
H3	-2.523	1.553	-0.155
H4	-1.552	1.263	1.302
O5	-1.988	-1.099	0.084
H6	-2.897	-0.876	-0.188
C7	-1.070	-0.051	-0.337
H8	-1.042	-0.009	-1.437
C9	0.294	-0.494	0.172
H10	0.261	-0.517	1.269
C11	2.812	-0.157	0.148
H12	3.631	0.479	-0.199
H13	2.867	-0.210	1.240
H14	2.982	-1.167	-0.241
C15	1.454	0.381	-0.305
H16	1.434	0.447	-1.401
H17	1.329	1.405	0.068
H18	0.447	-1.527	-0.158

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0935	1.0957	1.0937	2.4444	2.6025	1.5225	2.1554	2.5504	2.7557	4.5710	5.2328	4.7533	5.1527	3.1558	3.4711	2.8555	3.4625
H2	1.0935		1.7647	1.7773	3.4022	3.6160	2.1760	2.5068	2.8469	3.1540	4.3056	4.7629	4.5735	5.0347	2.8798	3.1037	2.2893	3.8522
H3	1.0957	1.7647		1.7749	2.7158	2.4577	2.1710	2.5044	3.4970	3.7503	5.6098	6.2466	5.8398	6.1399	4.1487	4.2925	3.8605	4.2787
H4	1.0937	1.7773	1.7749		2.6929	2.9333	2.1546	3.0626	2.7874	2.5414	4.7318	5.4526	4.6586	5.3701	3.5212	4.1094	3.1371	3.7303
O5	2.4444	3.4022	2.7158	2.6929		0.9750	1.4556	2.0966	2.3622	2.6078	4.8912	5.8427	5.0691	4.9804	3.7668	4.0374	4.1554	2.4843
H6	2.6025	3.6160	2.4577	2.9333	0.9750		2.0104	2.3981	3.2338	3.4967	5.7633	6.6669	5.9756	5.8860	4.5307	4.6877	4.8086	3.4072
C7	1.5225	2.1760	2.1710	2.1546	1.4556	2.0104		1.1016	1.5218	2.1372	3.9130	4.7324	4.2440	4.2036	2.5610	2.7655	2.8344	2.1248
H8	2.1554	2.5068	2.5044	3.0626	2.0966	2.3981	1.1016		2.1475	3.0464	4.1698	4.8590	4.7426	4.3548	2.7690	2.5179	3.1441	2.4819
C9	2.5504	2.8469	3.4970	2.7874	2.3622	3.2338	1.5218	2.1475		1.0971	2.5401	3.4956	2.8003	2.8013	1.5296	2.1587	2.1648	1.0959
H10	2.7557	3.1540	3.7503	2.5414	2.6078	3.4967	2.1372	3.0464	1.0971		2.8088	3.8079	2.6239	3.1782	2.1695	3.0712	2.5051	1.7583
C11	4.5710	4.3056	5.6098	4.7318	4.8912	5.7633	3.9130	4.1698	2.5401	2.8088		1.0938	1.0949	1.0948	1.5287	2.1595	2.1555	2.7495
H12	5.2328	4.7629	6.2466	5.4526	5.8427	6.6669	4.7324	4.8590	3.4956	3.8079	1.0938		1.7689	1.7693	2.1813	2.5048	2.4959	3.7631
H13	4.7533	4.5735	5.8398	4.6586	5.0691	5.9756	4.2440	4.7426	2.8003	2.6239	1.0949	1.7689		1.7669	2.1754	3.0761	2.5196	3.0897
H14	5.1527	5.0347	6.1399	5.3701	4.9804	5.8860	4.2036	4.3548	2.8013	3.1782	1.0948	1.7693	1.7669		2.1751	2.5190	3.0725	2.5612
C15	3.1558	2.8798	4.1487	3.5212	3.7668	4.5307	2.5610	2.7690	1.5296	2.1695	1.5287	2.1813	2.1754	2.1751		1.0984	1.0970	2.1625
H16	3.4711	3.1037	4.2925	4.1094	4.0374	4.6877	2.7655	2.5179	2.1587	3.0712	2.1595	2.5048	3.0761	2.5190	1.0984		1.7571	2.5326
H17	2.8555	2.2893	3.8605	3.1371	4.1554	4.8086	2.8344	3.1441	2.1648	2.5051	2.1555	2.4959	2.5196	3.0725	1.0970	1.7571		3.0700
H18	3.4625	3.8522	4.2787	3.7303	2.4843	3.4072	2.1248	2.4819	1.0959	1.7583	2.7495	3.7631	3.0897	2.5612	2.1625	2.5326	3.0700

picture of 2-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	O5	110.308	C1	C7	H8	109.401
C1	C7	C9	113.815	H2	C1	H3	107.428
H2	C1	H4	108.697	H2	C1	C7	111.518
H3	C1	H4	108.321	H3	C1	C7	110.980
H4	C1	C7	109.796	O5	C7	H8	109.362
O5	C7	C9	104.979	H6	O5	C7	110.031
C7	C9	H10	108.300	C7	C9	C15	114.131
C7	C9	H18	107.410	H8	C7	C9	108.836
C9	C15	C11	112.317	C9	C15	H16	109.362
C9	C15	H17	109.917	H10	C9	C15	110.286
H10	C9	H18	106.602	C11	C15	H16	109.486
C11	C15	H17	109.252	H12	C11	H13	107.844
H12	C11	H14	107.881	H12	C11	C15	111.486
H13	C11	H14	107.589	H13	C11	C15	110.947
H14	C11	C15	110.932	C15	C9	H18	109.801
H16	C15	H17	106.328

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.466
2	H	0.158
3	H	0.143
4	H	0.169
5	O	-0.621
6	H	0.360
7	C	0.061
8	H	0.139
9	C	-0.259
10	H	0.156
11	C	-0.455
12	H	0.150
13	H	0.153
14	H	0.154
15	C	-0.305
16	H	0.147
17	H	0.149
18	H	0.168

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

	x	y	z	Total
	-0.378	1.607	-0.851	1.857
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.879	-2.257	2.026
y	-2.257	-42.407	0.940
z	2.026	0.940	-39.477

Traceless
	x	y	z
x	6.063	-2.257	2.026
y	-2.257	-5.229	0.940
z	2.026	0.940	-0.833

Polar
3z²-r²	-1.667
x²-y²	7.528
xy	-2.257
xz	2.026
yz	0.940

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

	x	y	z
x	9.873	-0.013	0.041
y	-0.013	7.964	-0.107
z	0.041	-0.107	7.480

<r²> (average value of r²) Å²

<r²>	239.447
(<r²>)^1/2	15.474

All results from a given calculation for C₅H₁₂O (2-Pentanol)

using model chemistry: B1B95/6-31G

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 (2-Pentanol)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₅H₁₂O (2-Pentanol)