CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G*

	hartrees
Energy at 0K	-271.335418
Energy at 298.15K	-271.348877
Nuclear repulsion energy	254.143898

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 B1B95/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3520	3361	1.29
2	A	3160	3017	21.15
3	A	3143	3001	65.21
4	A	3140	2999	31.93
5	A	3133	2991	19.81
6	A	3125	2984	7.80
7	A	3092	2953	3.15
8	A	3075	2937	30.67
9	A	3063	2925	20.22
10	A	3062	2924	22.93
11	A	3057	2920	5.75
12	A	2998	2863	48.94
13	A	1566	1496	14.22
14	A	1562	1492	6.29
15	A	1560	1489	8.67
16	A	1554	1484	4.79
17	A	1548	1478	1.55
18	A	1536	1467	1.11
19	A	1457	1391	6.35
20	A	1449	1384	8.41
21	A	1441	1376	24.96
22	A	1406	1342	9.64
23	A	1390	1327	1.99
24	A	1363	1302	0.90
25	A	1337	1277	16.70
26	A	1309	1250	4.45
27	A	1266	1209	20.08
28	A	1208	1154	18.19
29	A	1155	1103	17.67
30	A	1113	1063	42.91
31	A	1098	1049	2.01
32	A	1041	994	1.56
33	A	1034	987	3.61
34	A	972	928	11.98
35	A	925	883	27.23
36	A	906	865	6.10
37	A	851	813	0.43
38	A	766	731	5.21
39	A	469	448	9.04
40	A	444	424	0.38
41	A	393	376	11.09
42	A	328	313	0.65
43	A	302	288	136.17
44	A	269	257	0.02
45	A	247	236	0.10
46	A	188	180	2.75
47	A	120	115	0.03
48	A	84	80	0.69

Unscaled Zero Point Vibrational Energy (zpe) 36612.1 cm^-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 34960.9 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 B1B95/3-21G*

A	B	C
0.23003	0.05800	0.05000

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

Geometric Data calculated at B1B95/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.500	1.301	-0.219
H2	0.794	2.089	0.053
H3	2.488	1.589	0.156
H4	1.549	1.221	-1.309
O5	1.986	-1.098	-0.089
H6	2.901	-0.827	0.179
C7	1.072	-0.050	0.352
H8	1.031	0.008	1.451
C9	-0.289	-0.497	-0.171
H10	-0.250	-0.493	-1.267
C11	-2.802	-0.158	-0.163
H12	-3.626	0.466	0.194
H13	-2.831	-0.175	-1.257
H14	-2.963	-1.180	0.197
C15	-1.447	0.374	0.328
H16	-1.436	0.397	1.425
H17	-1.313	1.405	-0.021
H18	-0.437	-1.534	0.148

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0930	1.0960	1.0935	2.4514	2.5783	1.5276	2.1635	2.5363	2.7156	4.5426	5.2099	4.6918	5.1222	3.1372	3.4843	2.8221	3.4528
H2	1.0930		1.7702	1.7832	3.4064	3.5999	2.1781	2.5183	2.8126	3.0819	4.2457	4.7108	4.4705	4.9816	2.8354	3.1176	2.2169	3.8279
H3	1.0960	1.7702		1.7784	2.7444	2.4502	2.1745	2.5097	3.4884	3.7221	5.5803	6.2170	5.7799	6.1137	4.1222	4.2934	3.8105	4.2788
H4	1.0935	1.7832	1.7784		2.6569	2.8694	2.1452	3.0590	2.7613	2.4853	4.7063	5.4420	4.5982	5.3280	3.5178	4.1311	3.1447	3.6960
O5	2.4514	3.4064	2.7444	2.6569		0.9914	1.4588	2.1233	2.3544	2.5987	4.8798	5.8330	5.0422	4.9574	3.7586	4.0297	4.1419	2.4731
H6	2.5783	3.5999	2.4502	2.8694	0.9914		1.9942	2.4108	3.2258	3.4828	5.7520	6.6540	5.9452	5.8741	4.5131	4.6755	4.7727	3.4120
C7	1.5276	2.1781	2.1745	2.1452	1.4588	1.9942		1.1015	1.5252	2.1364	3.9097	4.7295	4.2241	4.1929	2.5549	2.7647	2.8190	2.1264
H8	2.1635	2.5183	2.5097	3.0590	2.1233	2.4108	1.1015		2.1515	3.0459	4.1620	4.8455	4.7206	4.3511	2.7452	2.4978	3.1002	2.4960
C9	2.5363	2.8126	3.4884	2.7613	2.3544	3.2258	1.5252	2.1515		1.0960	2.5357	3.4927	2.7833	2.7839	1.5325	2.1592	2.1651	1.0955
H10	2.7156	3.0819	3.7221	2.4853	2.5987	3.4828	2.1364	3.0459	1.0960		2.8004	3.8015	2.6009	3.1577	2.1739	3.0727	2.5066	1.7668
C11	4.5426	4.2457	5.5803	4.7063	4.8798	5.7520	3.9097	4.1620	2.5357	2.8004		1.0939	1.0947	1.0946	1.5359	2.1662	2.1627	2.7538
H12	5.2099	4.7108	6.2170	5.4420	5.8330	6.6540	4.7295	4.8455	3.4927	3.8015	1.0939		1.7742	1.7743	2.1853	2.5130	2.5051	3.7650
H13	4.6918	4.4705	5.7799	4.5982	5.0422	5.9452	4.2241	4.7206	2.7833	2.6009	1.0947	1.7742		1.7717	2.1746	3.0764	2.5155	3.0913
H14	5.1222	4.9816	6.1137	5.3280	4.9574	5.8741	4.1929	4.3511	2.7839	3.1577	1.0946	1.7743	1.7717		2.1742	2.5144	3.0731	2.5510
C15	3.1372	2.8354	4.1222	3.5178	3.7586	4.5131	2.5549	2.7452	1.5325	2.1739	1.5359	2.1853	2.1746	2.1742		1.0972	1.0960	2.1664
H16	3.4843	3.1176	4.2934	4.1311	4.0297	4.6755	2.7647	2.4978	2.1592	3.0727	2.1662	2.5130	3.0764	2.5144	1.0972		1.7661	2.5212
H17	2.8221	2.2169	3.8105	3.1447	4.1419	4.7727	2.8190	3.1002	2.1651	2.5066	2.1627	2.5051	2.5155	3.0731	1.0960	1.7661		3.0713
H18	3.4528	3.8279	4.2788	3.6960	2.4731	3.4120	2.1264	2.4960	1.0955	1.7668	2.7538	3.7650	3.0913	2.5510	2.1664	2.5212	3.0713

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	110.314	C1	C7	H8	109.692
C1	C7	C9	112.360	H2	C1	H3	107.933
H2	C1	H4	109.280	H2	C1	C7	111.349
H3	C1	H4	108.627	H3	C1	C7	110.880
H4	C1	C7	108.722	O5	C7	H8	111.296
O5	C7	C9	104.165	H6	O5	C7	107.416
C7	C9	H10	108.066	C7	C9	C15	113.349
C7	C9	H18	107.326	H8	C7	C9	108.920
C9	C15	C11	111.458	C9	C15	H16	109.267
C9	C15	H17	109.799	H10	C9	C15	110.489
H10	C9	H18	107.458	C11	C15	H16	109.578
C11	C15	H17	109.376	H12	C11	H13	108.326
H12	C11	H14	108.342	H12	C11	C15	111.284
H13	C11	H14	108.046	H13	C11	C15	110.387
H14	C11	C15	110.359	C15	C9	H18	109.933
H16	C15	H17	107.268

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.615
2	H	0.207
3	H	0.194
4	H	0.219
5	O	-0.561
6	H	0.339
7	C	-0.016
8	H	0.189
9	C	-0.386
10	H	0.213
11	C	-0.595
12	H	0.203
13	H	0.205
14	H	0.205
15	C	-0.442
16	H	0.205
17	H	0.208
18	H	0.225

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

	x	y	z	Total
	0.464	1.392	0.728	1.638
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.867	1.992	1.743
y	1.992	-42.048	-0.761
z	1.743	-0.761	-39.348

Traceless
	x	y	z
x	5.831	1.992	1.743
y	1.992	-4.941	-0.761
z	1.743	-0.761	-0.890

Polar
3z²-r²	-1.780
x²-y²	7.181
xy	1.992
xz	1.743
yz	-0.761

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

	x	y	z
x	9.604	0.059	0.034
y	0.059	7.567	0.100
z	0.034	0.100	7.108

<r²> (average value of r²) Å²

<r²>	237.986
(<r²>)^1/2	15.427

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

using model chemistry: B1B95/3-21G*

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 (2-Pentanol)

using model chemistry: B1B95/3-21G*

States and conformations

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