CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-272.943532
Energy at 298.15K	-272.956865
Nuclear repulsion energy	259.275169

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3902	3725	19.63
2	A	3162	3019	20.76
3	A	3141	2999	25.35
4	A	3137	2995	42.54
5	A	3130	2988	44.39
6	A	3104	2963	19.15
7	A	3096	2956	0.65
8	A	3062	2923	30.60
9	A	3059	2920	43.55
10	A	3052	2914	23.77
11	A	3051	2913	3.21
12	A	2964	2830	47.99
13	A	1514	1445	5.86
14	A	1511	1442	5.28
15	A	1501	1433	6.57
16	A	1497	1429	5.18
17	A	1482	1414	2.39
18	A	1470	1404	0.88
19	A	1445	1379	8.38
20	A	1412	1348	2.04
21	A	1403	1339	5.67
22	A	1402	1338	11.49
23	A	1369	1307	0.21
24	A	1334	1273	17.91
25	A	1310	1251	2.86
26	A	1286	1228	9.00
27	A	1261	1204	24.45
28	A	1184	1131	28.57
29	A	1165	1112	3.37
30	A	1105	1055	5.69
31	A	1082	1033	23.88
32	A	1043	996	2.77
33	A	1029	982	1.37
34	A	991	946	45.54
35	A	943	901	8.67
36	A	865	826	4.22
37	A	783	747	1.72
38	A	767	732	0.29
39	A	495	473	2.75
40	A	474	453	7.58
41	A	397	379	2.58
42	A	307	293	2.37
43	A	291	278	72.08
44	A	234	223	33.20
45	A	212	202	6.48
46	A	186	178	0.48
47	A	107	102	1.50
48	A	92	88	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36403.1 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 34754.0 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.24986	0.06350	0.05522

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.027	0.214
C2	-1.274	-0.680	-0.248
C3	1.254	-0.721	-0.208
C4	-2.550	-0.017	0.252
C5	2.542	-0.033	0.228
O6	-0.048	1.336	-0.330
H7	-0.026	0.084	1.317
H8	-1.231	-1.722	0.086
H9	-1.268	-0.699	-1.344
H10	1.243	-0.831	-1.299
H11	1.216	-1.731	0.214
H12	-3.438	-0.527	-0.129
H13	-2.601	-0.033	1.345
H14	-2.589	1.026	-0.068
H15	3.420	-0.619	-0.054
H16	2.651	0.949	-0.243
H17	2.573	0.106	1.314
H18	0.653	1.846	0.076

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5216	1.5278	2.5419	2.5520	1.4175	1.1045	2.1377	2.1314	2.1432	2.1431	3.4904	2.8288	2.7810	3.4998	2.8517	2.8077	1.9404
C2	1.5216		2.5292	1.5228	3.9001	2.3607	2.1430	1.0953	1.0961	2.7319	2.7423	2.1723	2.1723	2.1613	4.6988	4.2494	4.2263	3.1938
C3	1.5278	2.5292		3.8965	1.5238	2.4369	2.1481	2.6954	2.7664	1.0959	1.0960	4.6968	4.2132	4.2240	2.1738	2.1767	2.1771	2.6516
C4	2.5419	1.5228	3.8965		5.0925	2.9034	2.7414	2.1627	2.1586	4.1784	4.1383	1.0928	1.0945	1.0914	6.0085	5.3129	5.2338	3.7096
C5	2.5520	3.9001	1.5238	5.0925		2.9820	2.7923	4.1363	4.1754	2.1573	2.1548	6.0111	5.2633	5.2478	1.0925	1.0943	1.0951	2.6689
O6	1.4175	2.3607	2.4369	2.9034	2.9820		2.0690	3.3048	2.5804	2.7014	3.3613	3.8734	3.3467	2.5734	3.9904	2.7274	3.3292	0.9575
H7	1.1045	2.1430	2.1481	2.7414	2.7923	2.0690		2.4957	3.0397	3.0480	2.4605	3.7557	2.5778	3.0620	3.7750	3.2169	2.5995	2.2598
H8	2.1377	1.0953	2.6954	2.1627	4.1363	3.3048	2.4957		1.7588	2.9720	2.4501	2.5189	2.5131	3.0693	4.7820	4.7231	4.3955	4.0349
H9	2.1314	1.0961	2.7664	2.1586	4.1754	2.5804	3.0397	1.7588		2.5151	3.1086	2.4929	3.0750	2.5200	4.8633	4.3914	4.7402	3.4911
H10	2.1432	2.7319	1.0959	4.1784	2.1573	2.7014	3.0480	2.9720	2.5151		1.7607	4.8345	4.7335	4.4326	2.5167	2.5022	3.0775	3.0667
H11	2.1431	2.7423	1.0960	4.1383	2.1548	3.3613	2.4605	2.4501	3.1086	1.7607		4.8192	4.3281	4.7074	2.4834	3.0740	2.5351	3.6240
H12	3.4904	2.1723	4.6968	1.0928	6.0111	3.8734	3.7557	2.5189	2.4929	4.8345	4.8192		1.7660	1.7711	6.8591	6.2659	6.2143	4.7339
H13	2.8288	2.1723	4.2132	1.0945	5.2633	3.3467	2.5778	2.5131	3.0750	4.7335	4.3281	1.7660		1.7666	6.2094	5.5740	5.1764	3.9663
H14	2.7810	2.1613	4.2240	1.0914	5.2478	2.5734	3.0620	3.0693	2.5200	4.4326	4.7074	1.7711	1.7666		6.2303	5.2432	5.4227	3.3472
H15	3.4998	4.6988	2.1738	6.0085	1.0925	3.9904	3.7750	4.7820	4.8633	2.5167	2.4834	6.8591	6.2094	6.2303		1.7567	1.7643	3.7083
H16	2.8517	4.2494	2.1767	5.3129	1.0943	2.7274	3.2169	4.7231	4.3914	2.5022	3.0740	6.2659	5.5740	5.2432	1.7567		1.7722	2.2132
H17	2.8077	4.2263	2.1771	5.2338	1.0951	3.3292	2.5995	4.3955	4.7402	3.0775	2.5351	6.2143	5.1764	5.4227	1.7643	1.7722		2.8717
H18	1.9404	3.1938	2.6516	3.7096	2.6689	0.9575	2.2598	4.0349	3.4911	3.0667	3.6240	4.7339	3.9663	3.3472	3.7083	2.2132	2.8717

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	113.221	C1	C2	H8	108.449
C1	C2	H9	107.913	C1	C3	C5	113.496
C1	C3	H10	108.426	C1	C3	H11	108.411
C1	O6	H18	108.003	C2	C1	C3	112.076
C2	C1	O6	106.825	C2	C1	H7	108.332
C2	C4	H12	111.241	C2	C4	H13	111.139
C2	C4	H14	110.449	C3	C1	O6	111.608
C3	C1	H7	108.309	C3	C5	H15	111.303
C3	C5	H16	111.427	C3	C5	H17	111.415
C4	C2	H8	110.323	C4	C2	H9	109.949
C5	C3	H10	109.797	C5	C3	H11	109.595
O6	C1	H7	109.628	H8	C2	H9	106.749
H10	C3	H11	106.894	H12	C4	H13	107.680
H12	C4	H14	108.365	H13	C4	H14	107.837
H15	C5	H16	106.895	H15	C5	H17	107.508
H16	C5	H17	108.078

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.110
2	C	-0.231
3	C	-0.236
4	C	-0.455
5	C	-0.478
6	O	-0.466
7	H	0.087
8	H	0.122
9	H	0.133
10	H	0.132
11	H	0.124
12	H	0.135
13	H	0.133
14	H	0.161
15	H	0.148
16	H	0.138
17	H	0.139
18	H	0.303

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

	x	y	z	Total
	1.054	-0.416	0.839	1.410
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.837	1.985	0.247
y	1.985	-38.382	1.354
z	0.247	1.354	-39.322

Traceless
	x	y	z
x	0.015	1.985	0.247
y	1.985	0.697	1.354
z	0.247	1.354	-0.712

Polar
3z²-r²	-1.424
x²-y²	-0.454
xy	1.985
xz	0.247
yz	1.354

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

	x	y	z
x	10.372	0.130	0.047
y	0.130	8.349	0.089
z	0.047	0.089	7.884

<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: mPW1PW91/6-31G(2df,p)

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: mPW1PW91/6-31G(2df,p)

States and conformations

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