CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-272.931063
Energy at 298.15K	-272.944533
Nuclear repulsion energy	255.061541

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3886	3697	12.00
2	A	3162	3009	25.58
3	A	3151	2998	33.59
4	A	3146	2994	55.19
5	A	3140	2988	30.13
6	A	3118	2967	31.30
7	A	3091	2941	3.21
8	A	3067	2919	46.67
9	A	3064	2915	21.54
10	A	3063	2914	28.12
11	A	3054	2905	8.24
12	A	2986	2841	56.59
13	A	1526	1452	5.88
14	A	1517	1444	1.56
15	A	1516	1443	5.14
16	A	1514	1440	7.42
17	A	1509	1436	1.22
18	A	1498	1426	0.38
19	A	1446	1376	18.60
20	A	1431	1361	3.49
21	A	1428	1359	24.79
22	A	1404	1336	6.72
23	A	1390	1322	3.28
24	A	1337	1272	0.87
25	A	1320	1256	24.65
26	A	1294	1231	5.70
27	A	1255	1194	15.61
28	A	1196	1138	17.02
29	A	1169	1112	36.88
30	A	1113	1059	49.96
31	A	1110	1057	1.81
32	A	1064	1012	2.38
33	A	1015	965	4.67
34	A	979	931	7.48
35	A	928	883	19.10
36	A	884	841	0.85
37	A	850	809	0.33
38	A	753	716	3.58
39	A	493	469	8.52
40	A	452	430	1.23
41	A	415	395	9.14
42	A	322	307	0.68
43	A	307	292	118.97
44	A	267	254	1.20
45	A	249	237	0.60
46	A	184	175	1.59
47	A	116	110	0.01
48	A	83	79	0.51

Unscaled Zero Point Vibrational Energy (zpe) 36630.4 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 34853.8 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 mPW1PW91/6-31G**

A	B	C
0.23433	0.05787	0.04990

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.526	1.287	0.206
H2	-0.862	2.091	-0.121
H3	-2.532	1.532	-0.153
H4	-1.550	1.274	1.299
O5	-1.974	-1.091	0.083
H6	-2.855	-0.845	-0.212
C7	-1.078	-0.068	-0.326
H8	-1.042	-0.020	-1.428
C9	0.295	-0.493	0.176
H10	0.269	-0.518	1.273
C11	2.808	-0.149	0.143
H12	3.622	0.491	-0.207
H13	2.872	-0.201	1.234
H14	2.985	-1.156	-0.245
C15	1.449	0.381	-0.303
H16	1.425	0.448	-1.398
H17	1.324	1.405	0.067
H18	0.455	-1.526	-0.152

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0928	1.0952	1.0935	2.4229	2.5471	1.5229	2.1476	2.5471	2.7608	4.5662	5.2257	4.7558	5.1503	3.1521	3.4626	2.8561	3.4594
H2	1.0928		1.7612	1.7763	3.3770	3.5502	2.1796	2.4899	2.8472	3.1673	4.3076	4.7618	4.5863	5.0361	2.8814	3.0929	2.2990	3.8499
H3	1.0952	1.7612		1.7715	2.6921	2.3999	2.1685	2.5015	3.4930	3.7524	5.6057	6.2414	5.8419	6.1377	4.1472	4.2881	3.8642	4.2747
H4	1.0935	1.7763	1.7715		2.6924	2.9119	2.1592	3.0606	2.7899	2.5533	4.7270	5.4426	4.6613	5.3712	3.5151	4.0993	3.1289	3.7364
O5	2.4229	3.3770	2.6921	2.6924		0.9616	1.4200	2.0737	2.3481	2.6023	4.8738	5.8221	5.0591	4.9701	3.7463	4.0147	4.1356	2.4784
H6	2.5471	3.5502	2.3999	2.9119	0.9616		1.9428	2.3341	3.1936	3.4745	5.7165	6.6133	5.9417	5.8484	4.4768	4.6262	4.7545	3.3798
C7	1.5229	2.1796	2.1685	2.1592	1.4200	1.9428		1.1035	1.5230	2.1388	3.9150	4.7347	4.2491	4.2073	2.5674	2.7720	2.8449	2.1232
H8	2.1476	2.4899	2.5015	3.0606	2.0737	2.3341	1.1035		2.1410	3.0429	4.1593	4.8474	4.7362	4.3476	2.7625	2.5112	3.1401	2.4771
C9	2.5471	2.8472	3.4930	2.7899	2.3481	3.1936	1.5230	2.1410		1.0969	2.5363	3.4904	2.8005	2.8024	1.5252	2.1545	2.1616	1.0957
H10	2.7608	3.1673	3.7524	2.5533	2.6023	3.4745	2.1388	3.0429	1.0969		2.8033	3.8015	2.6224	3.1762	2.1646	3.0666	2.5031	1.7547
C11	4.5662	4.3076	5.6057	4.7270	4.8738	5.7165	3.9150	4.1593	2.5363	2.8033		1.0930	1.0941	1.0940	1.5245	2.1542	2.1497	2.7423
H12	5.2257	4.7618	6.2414	5.4426	5.8221	6.6133	4.7347	4.8474	3.4904	3.8015	1.0930		1.7660	1.7665	2.1772	2.4986	2.4881	3.7553
H13	4.7558	4.5863	5.8419	4.6613	5.0591	5.9417	4.2491	4.7362	2.8005	2.6224	1.0941	1.7660		1.7640	2.1734	3.0724	2.5175	3.0848
H14	5.1503	5.0361	6.1377	5.3712	4.9701	5.8484	4.2073	4.3476	2.8024	3.1762	1.0940	1.7665	1.7640		2.1734	2.5167	3.0685	2.5588
C15	3.1521	2.8814	4.1472	3.5151	3.7463	4.4768	2.5674	2.7625	1.5252	2.1646	1.5245	2.1772	2.1734	2.1734		1.0973	1.0959	2.1562
H16	3.4626	3.0929	4.2881	4.0993	4.0147	4.6262	2.7720	2.5112	2.1545	3.0666	2.1542	2.4986	3.0724	2.5167	1.0973		1.7528	2.5283
H17	2.8561	2.2990	3.8642	3.1289	4.1356	4.7545	2.8449	3.1401	2.1616	2.5031	2.1497	2.4881	2.5175	3.0685	1.0959	1.7528		3.0649
H18	3.4594	3.8499	4.2747	3.7364	2.4784	3.3798	2.1232	2.4771	1.0957	1.7547	2.7423	3.7553	3.0848	2.5588	2.1562	2.5283	3.0649

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	110.782	C1	C7	H8	108.666
C1	C7	C9	113.488	H2	C1	H3	107.213
H2	C1	H4	108.668	H2	C1	C7	111.821
H3	C1	H4	108.073	H3	C1	C7	110.791
H4	C1	C7	110.146	O5	C7	H8	109.887
O5	C7	C9	105.797	H6	O5	C7	107.768
C7	C9	H10	108.347	C7	C9	C15	114.758
C7	C9	H18	107.216	H8	C7	C9	108.144
C9	C15	C11	112.539	C9	C15	H16	109.394
C9	C15	H17	110.029	H10	C9	C15	110.208
H10	C9	H18	106.315	C11	C15	H16	109.420
C11	C15	H17	109.149	H12	C11	H13	107.695
H12	C11	H14	107.740	H12	C11	C15	111.499
H13	C11	H14	107.450	H13	C11	C15	111.134
H14	C11	C15	111.136	C15	C9	H18	109.624
H16	C15	H17	106.104

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.406
2	H	0.132
3	H	0.118
4	H	0.142
5	O	-0.560
6	H	0.314
7	C	0.128
8	H	0.101
9	C	-0.228
10	H	0.128
11	C	-0.395
12	H	0.128
13	H	0.132
14	H	0.132
15	C	-0.252
16	H	0.124
17	H	0.126
18	H	0.137

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

	x	y	z	Total
	-0.402	1.273	-0.718	1.515
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.151	-1.701	1.794
y	-1.701	-41.668	0.762
z	1.794	0.762	-39.208

Traceless
	x	y	z
x	5.286	-1.701	1.794
y	-1.701	-4.488	0.762
z	1.794	0.762	-0.798

Polar
3z²-r²	-1.596
x²-y²	6.517
xy	-1.701
xz	1.794
yz	0.762

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>	238.077
(<r²>)^1/2	15.430

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

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

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