CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-272.992806
Energy at 298.15K	-273.006266
Nuclear repulsion energy	255.229214

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3893	3724	18.83
2	A	3137	3001	28.79
3	A	3126	2991	37.08
4	A	3122	2986	68.02
5	A	3116	2981	30.26
6	A	3096	2962	28.02
7	A	3068	2935	2.90
8	A	3050	2918	53.16
9	A	3046	2915	20.92
10	A	3045	2914	28.21
11	A	3036	2904	8.35
12	A	2977	2848	51.08
13	A	1512	1447	8.68
14	A	1502	1437	7.52
15	A	1502	1437	1.14
16	A	1499	1434	8.02
17	A	1496	1431	2.28
18	A	1485	1421	0.78
19	A	1435	1373	17.19
20	A	1416	1355	8.62
21	A	1414	1353	23.87
22	A	1393	1333	4.18
23	A	1380	1320	2.07
24	A	1332	1274	1.29
25	A	1316	1259	25.39
26	A	1290	1235	6.05
27	A	1251	1196	13.45
28	A	1190	1138	14.27
29	A	1158	1108	33.05
30	A	1112	1064	44.92
31	A	1105	1057	8.55
32	A	1058	1012	4.00
33	A	1011	967	4.35
34	A	973	931	8.38
35	A	924	884	20.78
36	A	880	842	0.60
37	A	847	810	0.13
38	A	750	717	3.50
39	A	492	471	8.33
40	A	450	430	1.77
41	A	415	397	9.99
42	A	321	307	3.77
43	A	299	286	110.02
44	A	264	253	0.66
45	A	245	235	0.34
46	A	182	174	1.62
47	A	114	109	0.01
48	A	81	77	0.46

Unscaled Zero Point Vibrational Energy (zpe) 36401.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34824.9 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 mPW1PW91/6-311G**

A	B	C
0.23481	0.05790	0.04995

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.529	1.285	0.206
H2	-0.865	2.091	-0.116
H3	-2.533	1.526	-0.157
H4	-1.558	1.268	1.298
O5	-1.972	-1.091	0.082
H6	-2.852	-0.843	-0.206
C7	-1.076	-0.066	-0.325
H8	-1.041	-0.022	-1.426
C9	0.295	-0.490	0.177
H10	0.269	-0.512	1.273
C11	2.807	-0.148	0.145
H12	3.621	0.488	-0.210
H13	2.870	-0.191	1.235
H14	2.983	-1.158	-0.235
C15	1.450	0.379	-0.306
H16	1.427	0.438	-1.400
H17	1.324	1.404	0.057
H18	0.452	-1.524	-0.148

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0921	1.0943	1.0928	2.4210	2.5402	1.5209	2.1466	2.5456	2.7568	4.5664	5.2272	4.7530	5.1493	3.1551	3.4688	2.8594	3.4553
H2	1.0921		1.7609	1.7762	3.3755	3.5451	2.1776	2.4926	2.8456	3.1608	4.3087	4.7649	4.5814	5.0377	2.8859	3.1047	2.3015	3.8478
H3	1.0943	1.7609		1.7703	2.6875	2.3916	2.1646	2.4962	3.4892	3.7479	5.6036	6.2404	5.8377	6.1342	4.1471	4.2904	3.8648	4.2674
H4	1.0928	1.7762	1.7703		2.6867	2.8976	2.1557	3.0577	2.7896	2.5507	4.7311	5.4498	4.6628	5.3714	3.5225	4.1082	3.1408	3.7316
O5	2.4210	3.3755	2.6875	2.6867		0.9582	1.4217	2.0697	2.3478	2.6033	4.8716	5.8190	5.0588	4.9656	3.7448	4.0112	4.1349	2.4734
H6	2.5402	3.5451	2.3916	2.8976	0.9582		1.9426	2.3327	3.1900	3.4695	5.7120	6.6081	5.9369	5.8432	4.4733	4.6234	4.7501	3.3739
C7	1.5209	2.1776	2.1646	2.1557	1.4217	1.9426		1.1017	1.5206	2.1356	3.9115	4.7303	4.2452	4.2037	2.5646	2.7699	2.8405	2.1192
H8	2.1466	2.4926	2.4962	3.0577	2.0697	2.3327	1.1017		2.1386	3.0392	4.1575	4.8442	4.7334	4.3470	2.7603	2.5104	3.1349	2.4732
C9	2.5456	2.8456	3.4892	2.7896	2.3478	3.1900	1.5206	2.1386		1.0961	2.5349	3.4880	2.7999	2.7997	1.5239	2.1518	2.1595	1.0946
H10	2.7568	3.1608	3.7479	2.5507	2.6033	3.4695	2.1356	3.0392	1.0961		2.8010	3.7992	2.6213	3.1712	2.1633	3.0639	2.5027	1.7537
C11	4.5664	4.3087	5.6036	4.7311	4.8716	5.7120	3.9115	4.1575	2.5349	2.8010		1.0922	1.0933	1.0932	1.5235	2.1523	2.1479	2.7427
H12	5.2272	4.7649	6.2404	5.4498	5.8190	6.6081	4.7303	4.8442	3.4880	3.7992	1.0922		1.7648	1.7652	2.1756	2.4960	2.4868	3.7537
H13	4.7530	4.5814	5.8377	4.6628	5.0588	5.9369	4.2452	4.7334	2.7999	2.6213	1.0933	1.7648		1.7632	2.1718	3.0698	2.5145	3.0880
H14	5.1493	5.0377	6.1342	5.3714	4.9656	5.8432	4.2037	4.3470	2.7997	3.1712	1.0932	1.7652	1.7632		2.1717	2.5146	3.0659	2.5584
C15	3.1551	2.8859	4.1471	3.5225	3.7448	4.4733	2.5646	2.7603	1.5239	2.1633	1.5235	2.1756	2.1718	2.1717		1.0963	1.0948	2.1542
H16	3.4688	3.1047	4.2904	4.1082	4.0112	4.6234	2.7699	2.5104	2.1518	3.0639	2.1523	2.4960	3.0698	2.5146	1.0963		1.7517	2.5231
H17	2.8594	2.3015	3.8648	3.1408	4.1349	4.7501	2.8405	3.1349	2.1595	2.5027	2.1479	2.4868	2.5145	3.0659	1.0948	1.7517		3.0620
H18	3.4553	3.8478	4.2674	3.7316	2.4734	3.3739	2.1192	2.4732	1.0946	1.7537	2.7427	3.7537	3.0880	2.5584	2.1542	2.5231	3.0620

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	110.674	C1	C7	H8	108.826
C1	C7	C9	113.646	H2	C1	H3	107.292
H2	C1	H4	108.771	H2	C1	C7	111.847
H3	C1	H4	108.080	H3	C1	C7	110.673
H4	C1	C7	110.056	O5	C7	H8	109.555
O5	C7	C9	105.818	H6	O5	C7	107.831
C7	C9	H10	108.315	C7	C9	C15	114.783
C7	C9	H18	107.133	H8	C7	C9	108.224
C9	C15	C11	112.575	C9	C15	H16	109.335
C9	C15	H17	110.022	H10	C9	C15	110.250
H10	C9	H18	106.365	C11	C15	H16	109.401
C11	C15	H17	109.146	H12	C11	H13	107.698
H12	C11	H14	107.744	H12	C11	C15	111.490
H13	C11	H14	107.487	H13	C11	C15	111.121
H14	C11	C15	111.117	C15	C9	H18	109.621
H16	C15	H17	106.156

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.319
2	H	0.120
3	H	0.108
4	H	0.127
5	O	-0.401
6	H	0.235
7	C	0.003
8	H	0.109
9	C	-0.243
10	H	0.126
11	C	-0.326
12	H	0.120
13	H	0.119
14	H	0.120
15	C	-0.278
16	H	0.121
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
	-0.387	1.299	-0.758	1.553
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.898	-1.678	1.790
y	-1.678	-42.315	0.775
z	1.790	0.775	-39.728

Traceless
	x	y	z
x	5.124	-1.678	1.790
y	-1.678	-4.502	0.775
z	1.790	0.775	-0.622

Polar
3z²-r²	-1.243
x²-y²	6.417
xy	-1.678
xz	1.790
yz	0.775

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

	x	y	z
x	10.789	-0.193	0.065
y	-0.193	8.798	-0.087
z	0.065	-0.087	8.241

<r²> (average value of r²) Å²

<r²>	238.288
(<r²>)^1/2	15.437

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

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

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