CCCBDB calculation results Page

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

Energy calculated at B1B95/CEP-31G

	hartrees
Energy at 0K	-51.284235
Energy at 298.15K	-51.297428
Nuclear repulsion energy	145.468013

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3746	3587	4.30
2	A	3167	3033	49.82
3	A	3158	3023	144.09
4	A	3154	3020	65.14
5	A	3147	3013	46.01
6	A	3140	3006	22.19
7	A	3102	2971	5.40
8	A	3075	2944	46.95
9	A	3060	2930	17.57
10	A	3056	2926	61.97
11	A	3055	2925	27.35
12	A	3027	2898	66.86
13	A	1516	1452	16.03
14	A	1506	1442	9.63
15	A	1504	1440	4.10
16	A	1503	1439	4.03
17	A	1495	1431	8.32
18	A	1490	1426	1.68
19	A	1425	1364	9.39
20	A	1422	1361	18.26
21	A	1415	1355	21.92
22	A	1387	1328	7.86
23	A	1362	1304	9.67
24	A	1317	1261	2.80
25	A	1306	1251	7.07
26	A	1277	1223	9.77
27	A	1233	1181	16.74
28	A	1181	1131	12.13
29	A	1144	1095	25.27
30	A	1117	1069	1.96
31	A	1091	1045	67.35
32	A	1060	1015	6.94
33	A	1010	967	4.16
34	A	963	922	4.69
35	A	915	876	37.35
36	A	877	839	1.31
37	A	841	806	0.10
38	A	747	716	8.16
39	A	468	448	8.96
40	A	432	413	0.77
41	A	393	377	12.72
42	A	301	288	12.31
43	A	278	266	163.85
44	A	243	233	0.81
45	A	226	216	0.15
46	A	166	159	2.52
47	A	110	105	0.01
48	A	75	72	1.21

Unscaled Zero Point Vibrational Energy (zpe) 36340.1 cm^-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 34795.7 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/CEP-31G

A	B	C
0.22603	0.05662	0.04869

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

Geometric Data calculated at B1B95/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.531	1.315	0.211
H2	-0.859	2.121	-0.127
H3	-2.549	1.568	-0.133
H4	-1.531	1.297	1.313
O5	-2.010	-1.110	0.085
H6	-2.924	-0.893	-0.191
C7	-1.081	-0.055	-0.339
H8	-1.057	-0.015	-1.447
C9	0.298	-0.501	0.176
H10	0.268	-0.528	1.279
C11	2.836	-0.163	0.147
H12	3.666	0.476	-0.198
H13	2.890	-0.225	1.247
H14	3.002	-1.178	-0.252
C15	1.465	0.390	-0.307
H16	1.444	0.464	-1.410
H17	1.343	1.418	0.079
H18	0.458	-1.539	-0.162

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.1023	1.1042	1.1021	2.4752	2.6418	1.5427	2.1773	2.5772	2.7872	4.6105	5.2793	4.7945	5.1933	3.1779	3.4927	2.8780	3.4983
H2	1.1023		1.7783	1.7897	3.4364	3.6543	2.1968	2.5182	2.8816	3.2029	4.3523	4.8146	4.6307	5.0794	2.9031	3.1133	2.3200	3.8895
H3	1.1042	1.7783		1.7889	2.7406	2.4901	2.1976	2.5412	3.5327	3.7838	5.6633	6.3100	5.8908	6.1938	4.1871	4.3349	3.9001	4.3239
H4	1.1021	1.7897	1.7889		2.7447	3.0002	2.1817	3.0924	2.8056	2.5623	4.7501	5.4736	4.6763	5.3963	3.5251	4.1181	3.1296	3.7650
O5	2.4752	3.4364	2.7406	2.7447		0.9799	1.4687	2.1106	2.3882	2.6366	4.9378	5.8994	5.1130	5.0229	3.8056	4.0792	4.1985	2.5169
H6	2.6418	3.6543	2.4901	3.0002	0.9799		2.0306	2.4160	3.2666	3.5333	5.8164	6.7307	6.0270	5.9331	4.5752	4.7339	4.8600	3.4439
C7	1.5427	2.1968	2.1976	2.1817	1.4687	2.0306		1.1086	1.5382	2.1591	3.9487	4.7782	4.2797	4.2353	2.5853	2.7911	2.8663	2.1458
H8	2.1773	2.5182	2.5412	3.0924	2.1106	2.4160	1.1086		2.1692	3.0738	4.2091	4.9093	4.7833	4.3877	2.7972	2.5462	3.1838	2.5041
C9	2.5772	2.8816	3.5327	2.8056	2.3882	3.2666	1.5382	2.1692		1.1039	2.5609	3.5265	2.8185	2.8199	1.5467	2.1821	2.1870	1.1030
H10	2.7872	3.2029	3.7838	2.5623	2.6366	3.5333	2.1591	3.0738	1.1039		2.8306	3.8385	2.6403	3.2004	2.1896	3.0983	2.5258	1.7707
C11	4.6105	4.3523	5.6633	4.7501	4.9378	5.8164	3.9487	4.2091	2.5609	2.8306		1.1022	1.1031	1.1032	1.5464	2.1810	2.1758	2.7645
H12	5.2793	4.8146	6.3100	5.4736	5.8994	6.7307	4.7782	4.9093	3.5265	3.8385	1.1022		1.7828	1.7832	2.2045	2.5312	2.5219	3.7878
H13	4.7945	4.6307	5.8908	4.6763	5.1130	6.0270	4.2797	4.7833	2.8185	2.6403	1.1031	1.7828		1.7799	2.1964	3.1028	2.5410	3.1025
H14	5.1933	5.0794	6.1938	5.3963	5.0229	5.9331	4.2353	4.3877	2.8199	3.2004	1.1032	1.7832	1.7799		2.1963	2.5428	3.0985	2.5703
C15	3.1779	2.9031	4.1871	3.5251	3.8056	4.5752	2.5853	2.7972	1.5467	2.1896	1.5464	2.2045	2.1964	2.1963		1.1056	1.1042	2.1814
H16	3.4927	3.1133	4.3349	4.1181	4.0792	4.7339	2.7911	2.5462	2.1821	3.0983	2.1810	2.5312	3.1028	2.5428	1.1056		1.7712	2.5579
H17	2.8780	2.3200	3.9001	3.1296	4.1985	4.8600	2.8663	3.1838	2.1870	2.5258	2.1758	2.5219	2.5410	3.0985	1.1042	1.7712		3.0953
H18	3.4983	3.8895	4.3239	3.7650	2.5169	3.4439	2.1458	2.5041	1.1030	1.7707	2.7645	3.7878	3.1025	2.5703	2.1814	2.5579	3.0953

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	110.536	C1	C7	H8	109.322
C1	C7	C9	113.547	H2	C1	H3	107.401
H2	C1	H4	108.564	H2	C1	C7	111.222
H3	C1	H4	108.347	H3	C1	C7	111.166
H4	C1	C7	110.036	O5	C7	H8	109.159
O5	C7	C9	105.143	H6	O5	C7	110.462
C7	C9	H10	108.490	C7	C9	C15	113.865
C7	C9	H18	107.523	H8	C7	C9	108.998
C9	C15	C11	111.777	C9	C15	H16	109.591
C9	C15	H17	110.055	H10	C9	C15	110.282
H10	C9	H18	106.710	C11	C15	H16	109.526
C11	C15	H17	109.203	H12	C11	H13	107.889
H12	C11	H14	107.914	H12	C11	C15	111.576
H13	C11	H14	107.558	H13	C11	C15	110.878
H14	C11	C15	110.864	C15	C9	H18	109.691
H16	C15	H17	106.547

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.489
2	H	0.148
3	H	0.149
4	H	0.158
5	O	-0.445
6	H	0.327
7	C	-0.027
8	H	0.122
9	C	-0.239
10	H	0.129
11	C	-0.413
12	H	0.163
13	H	0.128
14	H	0.125
15	C	-0.213
16	H	0.117
17	H	0.114
18	H	0.147

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

	x	y	z	Total
	-0.325	1.791	-0.939	2.048
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.919	-2.560	2.128
y	-2.560	-42.423	1.028
z	2.128	1.028	-38.895

Traceless
	x	y	z
x	5.740	-2.560	2.128
y	-2.560	-5.516	1.028
z	2.128	1.028	-0.224

Polar
3z²-r²	-0.448
x²-y²	7.504
xy	-2.560
xz	2.128
yz	1.028

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

	x	y	z
x	9.805	-0.068	0.071
y	-0.068	7.789	-0.117
z	0.071	-0.117	7.109

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-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/CEP-31G

States and conformations

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