CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-272.940586
Energy at 298.15K	-272.954037
Nuclear repulsion energy	254.767107

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3812	3669	5.75
2	A	3119	3003	34.88
3	A	3107	2991	48.14
4	A	3104	2988	78.82
5	A	3096	2981	34.82
6	A	3080	2965	27.21
7	A	3051	2937	3.99
8	A	3036	2923	58.40
9	A	3032	2919	22.04
10	A	3030	2917	32.64
11	A	3021	2908	12.13
12	A	2962	2852	56.37
13	A	1522	1465	10.48
14	A	1514	1458	6.93
15	A	1512	1456	9.16
16	A	1511	1454	3.69
17	A	1505	1449	1.70
18	A	1492	1437	0.85
19	A	1438	1385	17.03
20	A	1423	1370	8.07
21	A	1418	1365	23.61
22	A	1398	1346	7.58
23	A	1381	1329	2.62
24	A	1339	1289	1.57
25	A	1320	1270	25.05
26	A	1294	1246	5.02
27	A	1251	1204	17.36
28	A	1189	1145	14.53
29	A	1153	1110	31.79
30	A	1111	1069	46.90
31	A	1098	1057	5.81
32	A	1052	1012	4.14
33	A	1012	974	4.26
34	A	970	934	10.67
35	A	921	886	22.75
36	A	880	847	0.66
37	A	843	811	0.14
38	A	747	719	3.67
39	A	491	472	9.69
40	A	450	433	1.80
41	A	413	398	10.63
42	A	321	309	12.87
43	A	313	302	116.17
44	A	265	255	1.70
45	A	247	238	0.80
46	A	182	175	1.79
47	A	114	110	0.01
48	A	82	79	0.53

Unscaled Zero Point Vibrational Energy (zpe) 36309.3 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 34955.0 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 B3PW91/6-311G*

A	B	C
0.23378	0.05772	0.04975

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.533	1.287	0.205
H2	-0.877	2.099	-0.122
H3	-2.542	1.526	-0.152
H4	-1.558	1.277	1.299
O5	-1.974	-1.095	0.084
H6	-2.857	-0.859	-0.214
C7	-1.077	-0.065	-0.326
H8	-1.048	-0.023	-1.428
C9	0.296	-0.491	0.175
H10	0.269	-0.523	1.272
C11	2.811	-0.150	0.142
H12	3.627	0.490	-0.206
H13	2.880	-0.209	1.233
H14	2.990	-1.156	-0.251
C15	1.452	0.384	-0.300
H16	1.429	0.459	-1.395
H17	1.330	1.407	0.075
H18	0.454	-1.524	-0.156

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0936	1.0961	1.0942	2.4258	2.5563	1.5229	2.1491	2.5509	2.7682	4.5761	5.2373	4.7717	5.1608	3.1596	3.4671	2.8685	3.4611
H2	1.0936		1.7606	1.7771	3.3835	3.5608	2.1834	2.4979	2.8586	3.1831	4.3278	4.7834	4.6126	5.0563	2.8982	3.1034	2.3214	3.8597
H3	1.0961	1.7606		1.7704	2.6925	2.4066	2.1698	2.5019	3.4965	3.7583	5.6165	6.2550	5.8584	6.1482	4.1567	4.2955	3.8801	4.2748
H4	1.0942	1.7771	1.7704		2.6969	2.9215	2.1613	3.0634	2.7969	2.5646	4.7394	5.4559	4.6804	5.3854	3.5234	4.1047	3.1393	3.7423
O5	2.4258	3.3835	2.6925	2.6969		0.9621	1.4253	2.0717	2.3502	2.6010	4.8773	5.8277	5.0659	4.9750	3.7513	4.0226	4.1443	2.4765
H6	2.5563	3.5608	2.4066	2.9215	0.9621		1.9522	2.3339	3.1983	3.4772	5.7235	6.6231	5.9526	5.8549	4.4863	4.6376	4.7700	3.3777
C7	1.5229	2.1834	2.1698	2.1613	1.4253	1.9522		1.1035	1.5221	2.1384	3.9171	4.7383	4.2555	4.2114	2.5694	2.7750	2.8503	2.1211
H8	2.1491	2.4979	2.5019	3.0634	2.0717	2.3339	1.1035		2.1433	3.0450	4.1679	4.8590	4.7480	4.3557	2.7731	2.5238	3.1560	2.4748
C9	2.5509	2.8586	3.4965	2.7969	2.3502	3.1983	1.5221	2.1433		1.0975	2.5384	3.4934	2.8066	2.8075	1.5260	2.1568	2.1637	1.0962
H10	2.7682	3.1831	3.7583	2.5646	2.6010	3.4772	2.1384	3.0450	1.0975		2.8071	3.8065	2.6306	3.1818	2.1667	3.0698	2.5070	1.7531
C11	4.5761	4.3278	5.6165	4.7394	4.8773	5.7235	3.9171	4.1679	2.5384	2.8071		1.0939	1.0948	1.0947	1.5251	2.1545	2.1500	2.7445
H12	5.2373	4.7834	6.2550	5.4559	5.8277	6.6231	4.7383	4.8590	3.4934	3.8065	1.0939		1.7655	1.7658	2.1791	2.4988	2.4890	3.7586
H13	4.7717	4.6126	5.8584	4.6804	5.0659	5.9526	4.2555	4.7480	2.8066	2.6306	1.0948	1.7655		1.7641	2.1768	3.0751	2.5205	3.0896
H14	5.1608	5.0563	6.1482	5.3854	4.9750	5.8549	4.2114	4.3557	2.8075	3.1818	1.0947	1.7658	1.7641		2.1767	2.5204	3.0711	2.5644
C15	3.1596	2.8982	4.1567	3.5234	3.7513	4.4863	2.5694	2.7731	1.5260	2.1667	1.5251	2.1791	2.1768	2.1767		1.0980	1.0965	2.1582
H16	3.4671	3.1034	4.2955	4.1047	4.0226	4.6376	2.7750	2.5238	2.1568	3.0698	2.1545	2.4988	3.0751	2.5204	1.0980		1.7523	2.5333
H17	2.8685	2.3214	3.8801	3.1393	4.1443	4.7700	2.8503	3.1560	2.1637	2.5070	2.1500	2.4890	2.5205	3.0711	1.0965	1.7523		3.0678
H18	3.4611	3.8597	4.2748	3.7423	2.4765	3.3777	2.1211	2.4748	1.0962	1.7531	2.7445	3.7586	3.0896	2.5644	2.1582	2.5333	3.0678

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	110.691	C1	C7	H8	108.775
C1	C7	C9	113.802	H2	C1	H3	107.027
H2	C1	H4	108.635	H2	C1	C7	112.075
H3	C1	H4	107.854	H3	C1	C7	110.828
H4	C1	C7	110.267	O5	C7	H8	109.362
O5	C7	C9	105.717	H6	O5	C7	108.145
C7	C9	H10	108.346	C7	C9	C15	114.907
C7	C9	H18	107.093	H8	C7	C9	108.386
C9	C15	C11	112.601	C9	C15	H16	109.479
C9	C15	H17	110.116	H10	C9	C15	110.285
H10	C9	H18	106.103	C11	C15	H16	109.356
C11	C15	H17	109.094	H12	C11	H13	107.530
H12	C11	H14	107.570	H12	C11	C15	111.551
H13	C11	H14	107.350	H13	C11	C15	111.311
H14	C11	C15	111.314	C15	C9	H18	109.698
H16	C15	H17	105.976

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.666
2	H	0.224
3	H	0.207
4	H	0.227
5	O	-0.573
6	H	0.385
7	C	0.007
8	H	0.188
9	C	-0.441
10	H	0.218
11	C	-0.647
12	H	0.220
13	H	0.219
14	H	0.220
15	C	-0.447
16	H	0.212
17	H	0.219
18	H	0.230

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

	x	y	z	Total
	-0.462	1.330	-0.817	1.628
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.795	-1.614	1.946
y	-1.614	-42.630	0.861
z	1.946	0.861	-39.848

Traceless
	x	y	z
x	5.444	-1.614	1.946
y	-1.614	-4.809	0.861
z	1.946	0.861	-0.635

Polar
3z²-r²	-1.270
x²-y²	6.835
xy	-1.614
xz	1.946
yz	0.861

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>	239.188
(<r²>)^1/2	15.466

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

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