CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-273.004860
Energy at 298.15K	-273.018390
HF Energy	-273.004860
Nuclear repulsion energy	259.255618

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3916	3743	24.86
2	A	3143	3005	25.43
3	A	3124	2986	54.09
4	A	3123	2985	30.11
5	A	3116	2978	51.30
6	A	3095	2959	13.51
7	A	3087	2951	0.57
8	A	3056	2921	48.00
9	A	3053	2919	30.68
10	A	3049	2915	4.74
11	A	3043	2909	29.01
12	A	2973	2842	46.76
13	A	1526	1459	6.26
14	A	1517	1451	6.85
15	A	1509	1443	8.17
16	A	1503	1437	6.42
17	A	1492	1427	4.07
18	A	1478	1413	1.02
19	A	1441	1378	8.58
20	A	1419	1356	2.39
21	A	1413	1350	6.38
22	A	1401	1339	11.70
23	A	1374	1314	0.31
24	A	1336	1277	16.80
25	A	1315	1257	0.82
26	A	1287	1230	8.30
27	A	1264	1209	26.53
28	A	1183	1131	27.98
29	A	1167	1115	3.36
30	A	1107	1058	6.44
31	A	1077	1030	23.38
32	A	1050	1004	2.90
33	A	1033	988	0.34
34	A	993	949	51.76
35	A	942	901	7.79
36	A	871	832	3.87
37	A	791	756	1.16
38	A	778	744	0.49
39	A	505	482	2.32
40	A	481	460	8.83
41	A	404	386	5.15
42	A	328	314	40.24
43	A	307	294	30.85
44	A	256	245	39.61
45	A	225	215	0.79
46	A	190	182	0.78
47	A	122	116	2.10
48	A	96	92	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36478.5 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 34873.5 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 wB97X-D/cc-pVTZ

A	B	C
0.24713	0.06351	0.05525

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.035	0.207
C2	-1.270	-0.672	-0.259
C3	1.249	-0.719	-0.215
C4	-2.548	-0.030	0.264
C5	2.539	-0.046	0.238
O6	-0.039	1.347	-0.335
H7	-0.028	0.090	1.305
H8	-1.218	-1.715	0.061
H9	-1.272	-0.673	-1.352
H10	1.244	-0.815	-1.304
H11	1.200	-1.729	0.198
H12	-3.428	-0.561	-0.100
H13	-2.575	-0.048	1.355
H14	-2.617	1.007	-0.058
H15	3.409	-0.640	-0.041
H16	2.658	0.936	-0.223
H17	2.558	0.081	1.323
H18	0.614	1.885	0.109

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5199	1.5260	2.5414	2.5489	1.4190	1.0997	2.1327	2.1283	2.1380	2.1390	3.4846	2.8134	2.7963	3.4918	2.8469	2.7991	1.9536
C2	1.5199		2.5201	1.5231	3.8923	2.3656	2.1380	1.0921	1.0928	2.7257	2.7259	2.1664	2.1682	2.1622	4.6839	4.2447	4.2103	3.1973
C3	1.5260	2.5201		3.8890	1.5240	2.4374	2.1438	2.6750	2.7663	1.0925	1.0927	4.6810	4.1885	4.2369	2.1679	2.1733	2.1725	2.7000
C4	2.5414	1.5231	3.8890		5.0873	2.9239	2.7294	2.1560	2.1573	4.1775	4.1162	1.0900	1.0918	1.0885	5.9957	5.3175	5.2161	3.6997
C5	2.5489	3.8923	1.5240	5.0873		2.9859	2.7830	4.1150	4.1773	2.1556	2.1511	5.9986	5.2348	5.2707	1.0896	1.0911	1.0923	2.7299
O6	1.4190	2.3656	2.4374	2.9239	2.9859		2.0662	3.3044	2.5756	2.6934	3.3589	3.8959	3.3516	2.6146	3.9902	2.7307	3.3312	0.9558
H7	1.0997	2.1380	2.1438	2.7294	2.7830	2.0662		2.4940	3.0316	3.0396	2.4582	3.7358	2.5514	3.0663	3.7620	3.2037	2.5861	2.2501
H8	2.1327	1.0921	2.6750	2.1560	4.1150	3.3044	2.4940		1.7567	2.9552	2.4225	2.4978	2.5091	3.0628	4.7509	4.7044	4.3678	4.0392
H9	2.1283	1.0928	2.7663	2.1573	4.1773	2.5756	3.0316	1.7567		2.5204	3.1038	2.4955	3.0692	2.5113	4.8612	4.3946	4.7326	3.4980
H10	2.1380	2.7257	1.0925	4.1775	2.1556	2.6934	3.0396	2.9552	2.5204		1.7589	4.8307	4.7161	4.4468	2.5124	2.4965	3.0707	3.1114
H11	2.1390	2.7259	1.0927	4.1162	2.1511	3.3589	2.4582	2.4225	3.1038	1.7589		4.7826	4.2920	4.7039	2.4736	3.0667	2.5271	3.6626
H12	3.4846	2.1664	4.6810	1.0900	5.9986	3.8959	3.7358	2.4978	2.4955	4.8307	4.7826		1.7630	1.7664	6.8371	6.2685	6.1861	4.7286
H13	2.8134	2.1682	4.1885	1.0918	5.2348	3.3516	2.5514	2.5091	3.0692	4.7161	4.2920	1.7630		1.7643	6.1729	5.5538	5.1350	3.9313
H14	2.7963	2.1622	4.2369	1.0885	5.2707	2.6146	3.0663	3.0628	2.5113	4.4468	4.7039	1.7664	1.7643		6.2467	5.2780	5.4356	3.3517
H15	3.4918	4.6839	2.1679	5.9957	1.0896	3.9902	3.7620	4.7509	4.8612	2.5124	2.4736	6.8371	6.1729	6.2467		1.7551	1.7617	3.7698
H16	2.8469	4.2447	2.1733	5.3175	1.0911	2.7307	3.2037	4.7044	4.3946	2.4965	3.0667	6.2685	5.5538	5.2780	1.7551		1.7691	2.2785
H17	2.7991	4.2103	2.1725	5.2161	1.0923	3.3312	2.5861	4.3678	4.7326	3.0707	2.5271	6.1861	5.1350	5.4356	1.7617	1.7691		2.9167
H18	1.9536	3.1973	2.7000	3.6997	2.7299	0.9558	2.2501	4.0392	3.4980	3.1114	3.6626	4.7286	3.9313	3.3517	3.7698	2.2785	2.9167

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	113.263	C1	C2	H8	108.356
C1	C2	H9	107.985	C1	C3	C5	113.378
C1	C3	H10	108.334	C1	C3	H11	108.404
C1	O6	H18	109.140	C2	C1	C3	111.662
C2	C1	O6	107.156	C2	C1	H7	108.332
C2	C4	H12	110.915	C2	C4	H13	110.950
C2	C4	H14	110.665	C3	C1	O6	111.665
C3	C1	H7	108.376	C3	C5	H15	110.994
C3	C5	H16	111.344	C3	C5	H17	111.206
C4	C2	H8	109.963	C4	C2	H9	110.028
C5	C3	H10	109.841	C5	C3	H11	109.482
O6	C1	H7	109.588	H8	C2	H9	107.031
H10	C3	H11	107.205	H12	C4	H13	107.811
H12	C4	H14	108.345	H13	C4	H14	108.039
H15	C5	H16	107.192	H15	C5	H17	107.689
H16	C5	H17	108.241

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.096
2	C	-0.166
3	C	-0.155
4	C	-0.287
5	C	-0.313
6	O	-0.342
7	H	0.068
8	H	0.090
9	H	0.092
10	H	0.093
11	H	0.087
12	H	0.090
13	H	0.078
14	H	0.102
15	H	0.100
16	H	0.084
17	H	0.092
18	H	0.190

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

	x	y	z	Total
	1.039	-0.518	0.945	1.497
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.511	1.981	0.303
y	1.981	-39.175	1.504
z	0.303	1.504	-40.100

Traceless
	x	y	z
x	0.127	1.981	0.303
y	1.981	0.630	1.504
z	0.303	1.504	-0.757

Polar
3z²-r²	-1.514
x²-y²	-0.336
xy	1.981
xz	0.303
yz	1.504

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

	x	y	z
x	11.314	0.094	0.049
y	0.094	9.151	0.147
z	0.049	0.147	8.729

<r²> (average value of r²) Å²

<r²>	223.741
(<r²>)^1/2	14.958

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

using model chemistry: wB97X-D/cc-pVTZ

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: wB97X-D/cc-pVTZ

States and conformations

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