CCCBDB calculation results Page

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

Energy calculated at G4

	hartrees
Energy at 0K	-272.774155
Energy at 298.15K	-272.765033
HF Energy	-273.007520
Nuclear repulsion energy	254.025719

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3816	3682	9.80
2	A	3113	3004	28.75
3	A	3102	2994	35.21
4	A	3098	2990	64.01
5	A	3091	2983	29.37
6	A	3070	2962	30.22
7	A	3043	2936	3.24
8	A	3031	2925	39.14
9	A	3027	2921	20.05
10	A	3024	2918	37.47
11	A	3014	2908	6.04
12	A	2942	2839	52.56
13	A	1513	1460	3.24
14	A	1501	1449	2.82
15	A	1501	1448	2.53
16	A	1498	1445	5.29
17	A	1494	1441	1.44
18	A	1482	1430	0.48
19	A	1427	1377	17.67
20	A	1414	1365	5.47
21	A	1408	1358	13.41
22	A	1392	1343	6.80
23	A	1377	1328	3.28
24	A	1327	1281	0.62
25	A	1315	1269	16.75
26	A	1283	1238	7.36
27	A	1249	1206	16.33
28	A	1188	1146	12.68
29	A	1147	1107	29.26
30	A	1098	1060	46.26
31	A	1085	1047	3.05
32	A	1038	1002	3.53
33	A	1003	968	4.30
34	A	962	928	12.06
35	A	912	880	19.43
36	A	876	846	0.44
37	A	836	806	0.13
38	A	747	721	2.44
39	A	489	472	6.32
40	A	446	431	1.33
41	A	409	395	7.91
42	A	319	308	0.95
43	A	289	279	100.14
44	A	260	251	1.14
45	A	243	235	0.83
46	A	183	176	1.30
47	A	112	109	0.01
48	A	80	77	0.44

Unscaled Zero Point Vibrational Energy (zpe) 36135.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34870.7 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 B3LYP/6-31G(2df,p)

A	B	C
0.23249	0.05725	0.04942

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.544	1.291	0.208
H2	-0.881	2.099	-0.115
H3	-2.550	1.529	-0.158
H4	-1.574	1.278	1.303
O5	-1.978	-1.101	0.076
H6	-2.867	-0.842	-0.185
C7	-1.082	-0.066	-0.326
H8	-1.043	-0.016	-1.429
C9	0.297	-0.489	0.183
H10	0.276	-0.497	1.281
C11	2.822	-0.144	0.149
H12	3.637	0.487	-0.218
H13	2.885	-0.167	1.243
H14	3.000	-1.163	-0.212
C15	1.459	0.376	-0.316
H16	1.438	0.416	-1.413
H17	1.332	1.410	0.029
H18	0.454	-1.529	-0.129

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0942	1.0966	1.0950	2.4347	2.5404	1.5295	2.1535	2.5605	2.7671	4.5961	5.2602	4.7756	5.1812	3.1820	3.5053	2.8839	3.4717
H2	1.0942		1.7641	1.7787	3.3887	3.5495	2.1848	2.4952	2.8591	3.1661	4.3376	4.7981	4.5998	5.0710	2.9125	3.1460	2.3222	3.8656
H3	1.0966	1.7641		1.7744	2.7017	2.3919	2.1739	2.5044	3.5059	3.7626	5.6347	6.2743	5.8626	6.1685	4.1738	4.3265	3.8880	4.2861
H4	1.0950	1.7787	1.7744		2.7073	2.8950	2.1683	3.0687	2.8064	2.5635	4.7622	5.4857	4.6872	5.4013	3.5537	4.1464	3.1757	3.7467
O5	2.4347	3.3887	2.7017	2.7073		0.9624	1.4271	2.0778	2.3586	2.6267	4.8954	5.8433	5.0873	4.9871	3.7614	4.0241	4.1553	2.4778
H6	2.5404	3.5495	2.3919	2.8950	0.9624		1.9514	2.3571	3.2051	3.4857	5.7418	6.6390	5.9648	5.8763	4.4960	4.6506	4.7697	3.3919
C7	1.5295	2.1848	2.1739	2.1683	1.4271	1.9514		1.1043	1.5298	2.1478	3.9339	4.7530	4.2670	4.2287	2.5790	2.7869	2.8518	2.1302
H8	2.1535	2.4952	2.5044	3.0687	2.0778	2.3571	1.1043		2.1487	3.0517	4.1767	4.8604	4.7523	4.3753	2.7659	2.5186	3.1300	2.4937
C9	2.5605	2.8591	3.5059	2.8064	2.3586	3.2051	1.5298	2.1487		1.0981	2.5488	3.5031	2.8147	2.8139	1.5319	2.1610	2.1682	1.0967
H10	2.7671	3.1661	3.7626	2.5635	2.6267	3.4857	2.1478	3.0517	1.0981		2.8085	3.8094	2.6295	3.1770	2.1701	3.0728	2.5136	1.7561
C11	4.5961	4.3376	5.6347	4.7622	4.8954	5.7418	3.9339	4.1767	2.5488	2.8085		1.0945	1.0956	1.0956	1.5317	2.1609	2.1565	2.7573
H12	5.2602	4.7981	6.2743	5.4857	5.8433	6.6390	4.7530	4.8604	3.5031	3.8094	1.0945		1.7687	1.7692	2.1836	2.5038	2.4952	3.7691
H13	4.7756	4.5998	5.8626	4.6872	5.0873	5.9648	4.2670	4.7523	2.8147	2.6295	1.0956	1.7687		1.7667	2.1811	3.0799	2.5243	3.1053
H14	5.1812	5.0710	6.1685	5.4013	4.9871	5.8763	4.2287	4.3753	2.8139	3.1770	1.0956	1.7692	1.7667		2.1810	2.5252	3.0760	2.5738
C15	3.1820	2.9125	4.1738	3.5537	3.7614	4.4960	2.5790	2.7659	1.5319	2.1701	1.5317	2.1836	2.1811	2.1810		1.0984	1.0970	2.1617
H16	3.5053	3.1460	4.3265	4.1464	4.0241	4.6506	2.7869	2.5186	2.1610	3.0728	2.1609	2.5038	3.0799	2.5252	1.0984		1.7543	2.5301
H17	2.8839	2.3222	3.8880	3.1757	4.1553	4.7697	2.8518	3.1300	2.1682	2.5136	2.1565	2.4952	2.5243	3.0760	1.0970	1.7543		3.0711
H18	3.4717	3.8656	4.2861	3.7467	2.4778	3.3919	2.1302	2.4937	1.0967	1.7561	2.7573	3.7691	3.1053	2.5738	2.1617	2.5301	3.0711

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	110.985	C1	C7	H8	108.420
C1	C7	C9	113.417	H2	C1	H3	107.357
H2	C1	H4	108.702	H2	C1	C7	111.887
H3	C1	H4	108.056	H3	C1	C7	110.460
H4	C1	C7	110.252	O5	C7	H8	110.097
O5	C7	C9	105.841	H6	O5	C7	108.451
C7	C9	H10	108.377	C7	C9	C15	114.780
C7	C9	H18	107.330	H8	C7	C9	108.016
C9	C15	C11	112.535	C9	C15	H16	109.403
C9	C15	H17	109.996	H10	C9	C15	110.044
H10	C9	H18	106.409	C11	C15	H16	109.379
C11	C15	H17	109.109	H12	C11	H13	107.729
H12	C11	H14	107.787	H12	C11	C15	111.375
H13	C11	H14	107.527	H13	C11	C15	111.113
H14	C11	C15	111.133	C15	C9	H18	109.541
H16	C15	H17	106.219

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.400
2	H	0.119
3	H	0.102
4	H	0.122
5	O	-0.440
6	H	0.277
7	C	0.133
8	H	0.059
9	C	-0.149
10	H	0.096
11	C	-0.377
12	H	0.110
13	H	0.115
14	H	0.115
15	C	-0.173
16	H	0.094
17	H	0.097
18	H	0.102

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

	x	y	z	Total
	-0.370	1.209	-0.610	1.404
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	240.382
(<r²>)^1/2	15.504

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

using model chemistry: G4

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: G4

States and conformations

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