CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.955267
Energy at 298.15K	-272.968582
Nuclear repulsion energy	258.641042

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3886	3724	22.88
2	A	3156	3024	24.73
3	A	3138	3007	30.50
4	A	3132	3002	50.05
5	A	3125	2995	52.45
6	A	3104	2974	14.04
7	A	3096	2967	0.74
8	A	3059	2932	48.80
9	A	3056	2929	33.65
10	A	3052	2924	4.86
11	A	3047	2920	28.44
12	A	2979	2854	46.21
13	A	1489	1427	7.95
14	A	1486	1424	6.85
15	A	1477	1416	7.97
16	A	1474	1413	7.05
17	A	1464	1403	3.32
18	A	1454	1393	0.65
19	A	1435	1375	9.35
20	A	1400	1341	1.90
21	A	1390	1332	5.28
22	A	1386	1328	11.23
23	A	1355	1299	0.27
24	A	1319	1264	15.09
25	A	1299	1245	1.12
26	A	1274	1221	10.81
27	A	1250	1198	25.32
28	A	1179	1129	26.92
29	A	1155	1107	4.49
30	A	1101	1055	3.83
31	A	1086	1041	21.16
32	A	1039	996	2.40
33	A	1028	985	2.23
34	A	983	942	50.42
35	A	943	903	8.64
36	A	863	827	3.81
37	A	778	745	1.58
38	A	763	731	0.25
39	A	495	474	3.27
40	A	474	454	6.33
41	A	397	380	1.04
42	A	306	293	8.00
43	A	267	256	83.16
44	A	237	227	21.66
45	A	210	201	0.73
46	A	188	181	0.13
47	A	103	99	1.62
48	A	93	89	0.50

Unscaled Zero Point Vibrational Energy (zpe) 36231.8 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 34720.9 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/aug-cc-pVDZ

A	B	C
0.24697	0.06321	0.05498

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.031	0.207
C2	-1.274	-0.672	-0.257
C3	1.254	-0.707	-0.228
C4	-2.555	-0.033	0.263
C5	2.546	-0.052	0.244
O6	-0.054	1.356	-0.319
H7	-0.020	0.083	1.313
H8	-1.219	-1.721	0.066
H9	-1.276	-0.677	-1.357
H10	1.251	-0.786	-1.325
H11	1.201	-1.732	0.166
H12	-3.438	-0.574	-0.099
H13	-2.584	-0.044	1.361
H14	-2.634	1.009	-0.066
H15	3.420	-0.648	-0.047
H16	2.685	0.946	-0.195
H17	2.565	0.050	1.339
H18	0.698	1.847	0.020

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5204	1.5260	2.5481	2.5561	1.4265	1.1070	2.1344	2.1339	2.1450	2.1383	3.4960	2.8233	2.8155	3.5039	2.8726	2.8106	1.9577
C2	1.5204		2.5289	1.5227	3.9026	2.3670	2.1461	1.0993	1.0998	2.7442	2.7260	2.1715	2.1745	2.1702	4.6990	4.2771	4.2193	3.2109
C3	1.5260	2.5289		3.8996	1.5238	2.4446	2.1507	2.6894	2.7704	1.0995	1.0998	4.6958	4.2071	4.2535	2.1741	2.1864	2.1787	2.6257
C4	2.5481	1.5227	3.8996		5.1012	2.9194	2.7459	2.1616	2.1620	4.1922	4.1236	1.0971	1.0987	1.0956	6.0145	5.3501	5.2319	3.7652
C5	2.5561	3.9026	1.5238	5.1012		3.0101	2.7834	4.1227	4.1906	2.1632	2.1539	6.0165	5.2503	5.2970	1.0967	1.0990	1.0991	2.6591
O6	1.4265	2.3670	2.4446	2.9194	3.0101		2.0702	3.3125	2.5885	2.7019	3.3686	3.9019	3.3442	2.6157	4.0194	2.7721	3.3628	0.9602
H7	1.1070	2.1461	2.1507	2.7459	2.7834	2.0702		2.4994	3.0464	3.0546	2.4700	3.7556	2.5671	3.0971	3.7708	3.2150	2.5852	2.3024
H8	2.1344	1.0993	2.6894	2.1616	4.1227	3.3125	2.4994		1.7654	2.9853	2.4224	2.5027	2.5208	3.0776	4.7632	4.7352	4.3676	4.0508
H9	2.1339	1.0998	2.7704	2.1620	4.1906	2.5885	3.0464	1.7654		2.5293	3.0933	2.5033	3.0822	2.5203	4.8751	4.4351	4.7478	3.4871
H10	2.1450	2.7442	1.0995	4.1922	2.1632	2.7019	3.0546	2.9853	2.5293		1.7674	4.8511	4.7407	4.4609	2.5215	2.5164	3.0854	3.0074
H11	2.1383	2.7260	1.0998	4.1236	2.1539	3.3686	2.4700	2.4224	3.0933	1.7674		4.7884	4.3133	4.7198	2.4793	3.0830	2.5321	3.6173
H12	3.4960	2.1715	4.6958	1.0971	6.0165	3.9019	3.7556	2.5027	2.5033	4.8511	4.7884		1.7730	1.7759	6.8584	6.3093	6.2036	4.7942
H13	2.8233	2.1745	4.2071	1.0987	5.2503	3.3442	2.5671	2.5208	3.0822	4.7407	4.3133	1.7730		1.7745	6.1963	5.5821	5.1493	4.0183
H14	2.8155	2.1702	4.2535	1.0956	5.2970	2.6157	3.0971	3.0776	2.5203	4.4609	4.7198	1.7759	1.7745		6.2767	5.3210	5.4698	3.4373
H15	3.5039	4.6990	2.1741	6.0145	1.0967	4.0194	3.7708	4.7632	4.8751	2.5215	2.4793	6.8584	6.1963	6.2767		1.7609	1.7715	3.6924
H16	2.8726	4.2771	2.1864	5.3501	1.0990	2.7721	3.2150	4.7352	4.4351	2.5164	3.0830	6.3093	5.5821	5.3210	1.7609		1.7795	2.1918
H17	2.8106	4.2193	2.1787	5.2319	1.0991	3.3628	2.5852	4.3676	4.7478	3.0854	2.5321	6.2036	5.1493	5.4698	1.7715	1.7795		2.9067
H18	1.9577	3.2109	2.6257	3.7652	2.6591	0.9602	2.3024	4.0508	3.4871	3.0074	3.6173	4.7942	4.0183	3.4373	3.6924	2.1918	2.9067

picture of 3-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.726	C1	C2	H8	108.049
C1	C2	H9	107.984	C1	C3	C5	113.879
C1	C3	H10	108.471	C1	C3	H11	107.945
C1	O6	H18	108.637	C2	C1	C3	112.225
C2	C1	O6	106.838	C2	C1	H7	108.517
C2	C4	H12	110.926	C2	C4	H13	111.067
C2	C4	H14	110.913	C3	C1	O6	111.738
C3	C1	H7	108.485	C3	C5	H15	111.077
C3	C5	H16	111.929	C3	C5	H17	111.297
C4	C2	H8	110.007	C4	C2	H9	110.016
C5	C3	H10	110.043	C5	C3	H11	109.298
O6	C1	H7	108.948	H8	C2	H9	106.799
H10	C3	H11	106.958	H12	C4	H13	107.691
H12	C4	H14	108.176	H13	C4	H14	107.931
H15	C5	H16	106.638	H15	C5	H17	107.561
H16	C5	H17	108.110

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.726
2	C	0.621
3	C	0.510
4	C	0.404
5	C	0.452
6	O	-0.588
7	H	-0.450
8	H	-0.266
9	H	-0.270
10	H	-0.272
11	H	-0.255
12	H	-0.111
13	H	-0.124
14	H	-0.093
15	H	-0.138
16	H	-0.142
17	H	-0.114
18	H	0.109

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

	x	y	z	Total
	1.177	-0.701	0.822	1.598
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.449	2.165	0.194
y	2.165	-39.826	1.217
z	0.194	1.217	-40.446

Traceless
	x	y	z
x	0.687	2.165	0.194
y	2.165	0.122	1.217
z	0.194	1.217	-0.809

Polar
3z²-r²	-1.618
x²-y²	0.377
xy	2.165
xz	0.194
yz	1.217

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

	x	y	z
x	12.028	0.052	0.015
y	0.052	9.763	0.131
z	0.015	0.131	9.243

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₂O (3-Pentanol)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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 (3-Pentanol)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₂O (3-Pentanol)