CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-271.535370
Energy at 298.15K	-271.548716
Nuclear repulsion energy	256.564918

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3726	3657	7.97
2	A	3077	3020	33.16
3	A	3077	3020	2.62
4	A	3064	3007	28.84
5	A	3059	3001	22.18
6	A	3024	2968	30.41
7	A	2997	2941	2.39
8	A	2984	2928	28.20
9	A	2975	2919	13.42
10	A	2969	2913	39.16
11	A	2958	2903	2.28
12	A	2860	2806	60.40
13	A	1455	1427	8.15
14	A	1447	1420	1.88
15	A	1442	1415	8.57
16	A	1438	1411	9.84
17	A	1435	1408	2.07
18	A	1422	1396	1.30
19	A	1388	1362	22.73
20	A	1363	1338	9.05
21	A	1359	1334	33.13
22	A	1336	1311	2.35
23	A	1322	1297	5.40
24	A	1272	1248	0.81
25	A	1251	1228	38.16
26	A	1234	1211	2.09
27	A	1199	1177	7.55
28	A	1156	1135	26.95
29	A	1144	1122	14.43
30	A	1103	1082	0.31
31	A	1075	1054	68.93
32	A	1061	1042	4.20
33	A	980	961	2.28
34	A	942	925	2.12
35	A	907	890	17.59
36	A	855	839	1.56
37	A	834	818	0.86
38	A	732	719	5.04
39	A	480	471	7.46
40	A	438	430	0.32
41	A	409	401	13.15
42	A	321	315	6.57
43	A	302	297	105.97
44	A	273	268	1.65
45	A	251	246	0.69
46	A	182	179	1.69
47	A	121	119	0.01
48	A	83	82	0.49

Unscaled Zero Point Vibrational Energy (zpe) 35389.5 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 34727.8 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 LSDA/6-31G**

A	B	C
0.23709	0.05914	0.05098

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.480	1.279	0.205
H2	-0.786	2.076	-0.112
H3	-2.487	1.562	-0.153
H4	-1.502	1.250	1.308
O5	-1.971	-1.073	0.081
H6	-2.868	-0.768	-0.150
C7	-1.069	-0.071	-0.330
H8	-1.021	-0.014	-1.445
C9	0.289	-0.502	0.166
H10	0.254	-0.538	1.274
C11	2.775	-0.151	0.142
H12	3.603	0.493	-0.194
H13	2.832	-0.223	1.242
H14	2.953	-1.164	-0.259
C15	1.428	0.376	-0.296
H16	1.397	0.461	-1.401
H17	1.287	1.405	0.087
H18	0.453	-1.544	-0.170

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.1032	1.1049	1.1040	2.4056	2.4981	1.5091	2.1459	2.5107	2.7301	4.4891	5.1594	4.6827	5.0826	3.0865	3.3952	2.7727	3.4416
H2	1.1032		1.7772	1.7921	3.3696	3.5242	2.1759	2.4898	2.8065	3.1358	4.2069	4.6665	4.4951	4.9489	2.7975	3.0057	2.1878	3.8257
H3	1.1049	1.7772		1.7892	2.6945	2.3604	2.1694	2.5097	3.4733	3.7360	5.5407	6.1831	5.7809	6.0848	4.0930	4.2251	3.7846	4.2759
H4	1.1040	1.7921	1.7892		2.6685	2.8395	2.1485	3.0676	2.7536	2.5070	4.6491	5.3757	4.5783	5.3037	3.4536	4.0459	3.0490	3.7165
O5	2.4056	3.3696	2.6945	2.6685		0.9748	1.4095	2.0863	2.3327	2.5810	4.8348	5.7967	5.0140	4.9364	3.7142	3.9867	4.0931	2.4822
H6	2.4981	3.5242	2.3604	2.8395	0.9748		1.9375	2.3778	3.1837	3.4393	5.6834	6.5928	5.8925	5.8349	4.4478	4.6112	4.6945	3.4102
C7	1.5091	2.1759	2.1694	2.1485	1.4095	1.9375		1.1178	1.5085	2.1309	3.8731	4.7080	4.2084	4.1680	2.5368	2.7406	2.8109	2.1237
H8	2.1459	2.4898	2.5097	3.0676	2.0863	2.3778	1.1178		2.1336	3.0487	4.1167	4.8177	4.7025	4.3039	2.7333	2.4650	3.1127	2.4778
C9	2.5107	2.8065	3.4733	2.7536	2.3327	3.1837	1.5085	2.1336		1.1084	2.5103	3.4791	2.7752	2.7774	1.5106	2.1474	2.1536	1.1067
H10	2.7301	3.1358	3.7360	2.5070	2.5810	3.4393	2.1309	3.0487	1.1084		2.7894	3.7988	2.5968	3.1653	2.1627	3.0752	2.4998	1.7704
C11	4.4891	4.2069	5.5407	4.6491	4.8348	5.6834	3.8731	4.1167	2.5103	2.7894		1.1019	1.1039	1.1039	1.5108	2.1571	2.1530	2.7252
H12	5.1594	4.6665	6.1831	5.3757	5.7967	6.5928	4.7080	4.8177	3.4791	3.7988	1.1019		1.7805	1.7811	2.1808	2.5150	2.5051	3.7513
H13	4.6827	4.4951	5.7809	4.5783	5.0140	5.8925	4.2084	4.7025	2.7752	2.5968	1.1039	1.7805		1.7754	2.1672	3.0843	2.5241	3.0655
H14	5.0826	4.9489	6.0848	5.3037	4.9364	5.8349	4.1680	4.3039	2.7774	3.1653	1.1039	1.7811	1.7754		2.1669	2.5229	3.0808	2.5299
C15	3.0865	2.7975	4.0930	3.4536	3.7142	4.4478	2.5368	2.7333	1.5106	2.1627	1.5108	2.1808	2.1672	2.1669		1.1082	1.1073	2.1563
H16	3.3952	3.0057	4.2251	4.0459	3.9867	4.6112	2.7406	2.4650	2.1474	3.0752	2.1571	2.5150	3.0843	2.5229	1.1082		1.7654	2.5347
H17	2.7727	2.1878	3.7846	3.0490	4.0931	4.6945	2.8109	3.1127	2.1536	2.4998	2.1530	2.5051	2.5241	3.0808	1.1073	1.7654		3.0747
H18	3.4416	3.8257	4.2759	3.7165	2.4822	3.4102	2.1237	2.4778	1.1067	1.7704	2.7252	3.7513	3.0655	2.5299	2.1563	2.5347	3.0747

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	110.976	C1	C7	H8	108.637
C1	C7	C9	112.612	H2	C1	H3	107.196
H2	C1	H4	108.570	H2	C1	C7	111.872
H3	C1	H4	108.199	H3	C1	C7	111.243
H4	C1	C7	109.639	O5	C7	H8	110.746
O5	C7	C9	106.093	H6	O5	C7	107.292
C7	C9	H10	108.053	C7	C9	C15	114.329
C7	C9	H18	107.602	H8	C7	C9	107.729
C9	C15	C11	112.376	C9	C15	H16	109.210
C9	C15	H17	109.739	H10	C9	C15	110.394
H10	C9	H18	106.108	C11	C15	H16	109.952
C11	C15	H17	109.682	H12	C11	H13	107.645
H12	C11	H14	107.694	H12	C11	C15	112.220
H13	C11	H14	107.059	H13	C11	C15	111.011
H14	C11	C15	110.986	C15	C9	H18	109.991
H16	C15	H17	105.661

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.435
2	H	0.138
3	H	0.124
4	H	0.148
5	O	-0.513
6	H	0.316
7	C	0.096
8	H	0.096
9	C	-0.226
10	H	0.127
11	C	-0.426
12	H	0.135
13	H	0.140
14	H	0.140
15	C	-0.247
16	H	0.126
17	H	0.126
18	H	0.135

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

	x	y	z	Total
	-0.474	1.254	-0.553	1.450
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.026	-1.805	1.360
y	-1.805	-41.903	0.601
z	1.360	0.601	-39.684

Traceless
	x	y	z
x	5.768	-1.805	1.360
y	-1.805	-4.548	0.601
z	1.360	0.601	-1.220

Polar
3z²-r²	-2.439
x²-y²	6.878
xy	-1.805
xz	1.360
yz	0.601

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

	x	y	z
x	10.595	-0.156	0.020
y	-0.156	8.470	-0.084
z	0.020	-0.084	7.991

<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: LSDA/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: LSDA/6-31G**

States and conformations

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