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	-272.910973
Energy at 298.15K	-272.924443
Nuclear repulsion energy	254.961171

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	3814	3616	10.10
2	A	3163	3000	27.12
3	A	3152	2989	35.57
4	A	3148	2985	59.62
5	A	3140	2978	30.87
6	A	3119	2958	32.08
7	A	3092	2932	3.21
8	A	3072	2913	43.33
9	A	3068	2909	19.21
10	A	3067	2909	36.10
11	A	3057	2899	9.03
12	A	2992	2837	57.87
13	A	1543	1464	6.24
14	A	1534	1455	4.32
15	A	1534	1454	2.45
16	A	1532	1452	8.25
17	A	1527	1448	1.42
18	A	1515	1437	0.45
19	A	1459	1383	20.18
20	A	1446	1371	3.44
21	A	1441	1367	21.62
22	A	1417	1344	9.17
23	A	1400	1327	3.96
24	A	1348	1278	1.29
25	A	1332	1263	23.45
26	A	1304	1237	5.86
27	A	1265	1199	16.44
28	A	1204	1142	16.52
29	A	1174	1113	37.19
30	A	1121	1063	47.80
31	A	1115	1057	0.88
32	A	1068	1013	2.44
33	A	1021	969	4.58
34	A	984	934	8.35
35	A	932	884	19.22
36	A	889	843	0.84
37	A	854	810	0.31
38	A	756	717	3.49
39	A	494	469	8.68
40	A	452	429	1.24
41	A	415	394	9.42
42	A	322	306	0.70
43	A	312	296	121.95
44	A	268	254	1.13
45	A	250	237	0.58
46	A	185	175	1.63
47	A	116	110	0.01
48	A	83	78	0.52

Unscaled Zero Point Vibrational Energy (zpe) 36746.6 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 34846.8 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
0.23416	0.05785	0.04988

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	-1.528	1.287	0.206
H2	-0.865	2.093	-0.122
H3	-2.535	1.530	-0.151
H4	-1.549	1.274	1.300
O5	-1.973	-1.092	0.083
H6	-2.858	-0.841	-0.210
C7	-1.078	-0.068	-0.326
H8	-1.043	-0.022	-1.428
C9	0.295	-0.493	0.177
H10	0.269	-0.517	1.274
C11	2.808	-0.149	0.143
H12	3.623	0.492	-0.208
H13	2.872	-0.202	1.235
H14	2.985	-1.157	-0.247
C15	1.450	0.382	-0.303
H16	1.426	0.449	-1.399
H17	1.325	1.406	0.068
H18	0.456	-1.526	-0.151

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0939	1.0964	1.0945	2.4235	2.5436	1.5231	2.1489	2.5477	2.7614	4.5675	5.2276	4.7572	5.1514	3.1530	3.4639	2.8581	3.4608
H2	1.0939		1.7631	1.7780	3.3787	3.5479	2.1807	2.4919	2.8499	3.1702	4.3112	4.7655	4.5905	5.0396	2.8840	3.0952	2.3028	3.8532
H3	1.0964	1.7631		1.7731	2.6915	2.3929	2.1695	2.5034	3.4944	3.7535	5.6085	6.2452	5.8445	6.1399	4.1498	4.2915	3.8684	4.2767
H4	1.0945	1.7780	1.7731		2.6943	2.9094	2.1602	3.0624	2.7898	2.5526	4.7271	5.4433	4.6612	5.3717	3.5151	4.1003	3.1293	3.7374
O5	2.4235	3.3787	2.6915	2.6943		0.9654	1.4209	2.0727	2.3485	2.6038	4.8738	5.8232	5.0591	4.9694	3.7469	4.0156	4.1377	2.4792
H6	2.5436	3.5479	2.3929	2.9094	0.9654		1.9445	2.3351	3.1964	3.4770	5.7192	6.6166	5.9438	5.8517	4.4792	4.6295	4.7566	3.3854
C7	1.5231	2.1807	2.1695	2.1602	1.4209	1.9445		1.1035	1.5231	2.1398	3.9149	4.7352	4.2492	4.2068	2.5674	2.7723	2.8463	2.1243
H8	2.1489	2.4919	2.5034	3.0624	2.0727	2.3351	1.1035		2.1423	3.0447	4.1607	4.8496	4.7378	4.3478	2.7643	2.5132	3.1438	2.4784
C9	2.5477	2.8499	3.4944	2.7898	2.3485	3.1964	1.5231	2.1423		1.0976	2.5362	3.4911	2.8002	2.8023	1.5257	2.1558	2.1628	1.0965
H10	2.7614	3.1702	3.7535	2.5526	2.6038	3.4770	2.1398	3.0447	1.0976		2.8034	3.8023	2.6216	3.1771	2.1652	3.0683	2.5035	1.7562
C11	4.5675	4.3112	5.6085	4.7271	4.8738	5.7192	3.9149	4.1607	2.5362	2.8034		1.0942	1.0951	1.0950	1.5249	2.1548	2.1504	2.7412
H12	5.2276	4.7655	6.2452	5.4433	5.8232	6.6166	4.7352	4.8496	3.4911	3.8023	1.0942		1.7680	1.7684	2.1778	2.4992	2.4885	3.7554
H13	4.7572	4.5905	5.8445	4.6612	5.0591	5.9438	4.2492	4.7378	2.8002	2.6216	1.0951	1.7680		1.7661	2.1744	3.0740	2.5182	3.0836
H14	5.1514	5.0396	6.1399	5.3717	4.9694	5.8517	4.2068	4.3478	2.8023	3.1771	1.0950	1.7684	1.7661		2.1744	2.5171	3.0700	2.5570
C15	3.1530	2.8840	4.1498	3.5151	3.7469	4.4792	2.5674	2.7643	1.5257	2.1652	1.5249	2.1778	2.1744	2.1744		1.0981	1.0966	2.1569
H16	3.4639	3.0952	4.2915	4.1003	4.0156	4.6295	2.7723	2.5132	2.1558	3.0683	2.1548	2.4992	3.0740	2.5171	1.0981		1.7547	2.5296
H17	2.8581	2.3028	3.8684	3.1293	4.1377	4.7566	2.8463	3.1438	2.1628	2.5035	2.1504	2.4885	2.5182	3.0700	1.0966	1.7547		3.0665
H18	3.4608	3.8532	4.2767	3.7374	2.4792	3.3854	2.1243	2.4784	1.0965	1.7562	2.7412	3.7554	3.0836	2.5570	2.1569	2.5296	3.0665

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	110.763	C1	C7	H8	108.737
C1	C7	C9	113.508	H2	C1	H3	107.222
H2	C1	H4	108.681	H2	C1	C7	111.830
H3	C1	H4	108.055	H3	C1	C7	110.776
H4	C1	C7	110.148	O5	C7	H8	109.745
O5	C7	C9	105.775	H6	O5	C7	107.615
C7	C9	H10	108.379	C7	C9	C15	114.722
C7	C9	H18	107.247	H8	C7	C9	108.229
C9	C15	C11	112.478	C9	C15	H16	109.418
C9	C15	H17	110.049	H10	C9	C15	110.186
H10	C9	H18	106.344	C11	C15	H16	109.398
C11	C15	H17	109.134	H12	C11	H13	107.719
H12	C11	H14	107.762	H12	C11	C15	111.453
H13	C11	H14	107.486	H13	C11	C15	111.119
H14	C11	C15	111.120	C15	C9	H18	109.595
H16	C15	H17	106.164

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.540
2	H	0.174
3	H	0.159
4	H	0.181
5	O	-0.643
6	H	0.402
7	C	0.106
8	H	0.137
9	C	-0.313
10	H	0.167
11	C	-0.516
12	H	0.170
13	H	0.170
14	H	0.171
15	C	-0.327
16	H	0.161
17	H	0.164
18	H	0.176

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

	x	y	z	Total
	-0.410	1.301	-0.729	1.547
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.170	-1.735	1.807
y	-1.735	-41.780	0.772
z	1.807	0.772	-39.220

Traceless
	x	y	z
x	5.330	-1.735	1.807
y	-1.735	-4.585	0.772
z	1.807	0.772	-0.745

Polar
3z²-r²	-1.491
x²-y²	6.610
xy	-1.735
xz	1.807
yz	0.772

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>	238.207
(<r²>)^1/2	15.434

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)