CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-50.003458
Energy at 298.15K	-50.017084
Nuclear repulsion energy	148.247289

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 HF/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4089	3686	20.00
2	A	3316	2989	89.89
3	A	3290	2966	219.10
4	A	3280	2956	111.66
5	A	3276	2953	38.17
6	A	3262	2940	37.32
7	A	3257	2936	15.27
8	A	3226	2908	74.57
9	A	3215	2898	4.16
10	A	3202	2886	114.94
11	A	3196	2881	25.93
12	A	3195	2880	72.18
13	A	1646	1484	10.96
14	A	1645	1483	5.97
15	A	1635	1473	8.32
16	A	1632	1471	7.24
17	A	1626	1466	2.77
18	A	1618	1458	0.10
19	A	1562	1408	2.45
20	A	1557	1403	2.24
21	A	1554	1401	6.96
22	A	1517	1367	10.69
23	A	1510	1361	1.45
24	A	1434	1293	6.85
25	A	1431	1290	3.19
26	A	1395	1258	1.80
27	A	1341	1208	39.86
28	A	1275	1149	28.11
29	A	1245	1122	4.64
30	A	1178	1062	25.63
31	A	1152	1039	15.93
32	A	1142	1029	26.18
33	A	1114	1004	0.10
34	A	1043	940	66.28
35	A	999	901	10.82
36	A	931	839	6.46
37	A	842	759	0.82
38	A	832	750	2.12
39	A	524	472	4.76
40	A	493	445	11.52
41	A	416	375	3.79
42	A	325	293	13.50
43	A	285	257	134.48
44	A	238	215	62.96
45	A	223	201	8.06
46	A	200	180	0.63
47	A	107	97	2.46
48	A	93	84	0.13

Unscaled Zero Point Vibrational Energy (zpe) 38780.6 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 34956.8 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 HF/CEP-31G

A	B	C
0.24141	0.06194	0.05391

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

Geometric Data calculated at HF/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.015	0.216
C2	-1.288	-0.685	-0.268
C3	1.273	-0.718	-0.233
C4	-2.577	-0.033	0.277
C5	2.577	-0.044	0.254
O6	-0.053	1.361	-0.340
H7	-0.020	0.088	1.307
H8	-1.245	-1.733	0.032
H9	-1.294	-0.657	-1.358
H10	1.274	-0.778	-1.322
H11	1.234	-1.740	0.149
H12	-3.460	-0.560	-0.088
H13	-2.599	-0.063	1.369
H14	-2.641	1.006	-0.037
H15	3.447	-0.639	-0.027
H16	2.706	0.945	-0.187
H17	2.586	0.061	1.341
H18	0.566	1.967	0.064

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5369	1.5430	2.5701	2.5862	1.4568	1.0935	2.1502	2.1408	2.1529	2.1510	3.5126	2.8376	2.8247	3.5244	2.8969	2.8274	2.0403
C2	1.5369		2.5615	1.5437	3.9523	2.3906	2.1643	1.0918	1.0898	2.7709	2.7648	2.1830	2.1882	2.1776	4.7409	4.3141	4.2601	3.2526
C3	1.5430	2.5615		3.9437	1.5462	2.4684	2.1671	2.7287	2.8035	1.0900	1.0918	4.7379	4.2421	4.2817	2.1846	2.1954	2.1926	2.7925
C4	2.5701	1.5437	3.9437		5.1542	2.9488	2.7587	2.1731	2.1695	4.2349	4.1771	1.0908	1.0927	1.0871	6.0616	5.3927	5.2718	3.7318
C5	2.5862	3.9523	1.5462	5.1542		3.0408	2.8063	4.1850	4.2379	2.1724	2.1659	6.0686	5.2956	5.3311	1.0899	1.0911	1.0925	2.8510
O6	1.4568	2.3906	2.4684	2.9488	3.0408		2.0815	3.3372	2.5791	2.7016	3.3927	3.9192	3.3812	2.6303	4.0429	2.7942	3.3877	0.9557
H7	1.0935	2.1643	2.1671	2.7587	2.8063	2.0815		2.5385	3.0460	3.0551	2.5015	3.7676	2.5842	3.0846	3.7855	3.2250	2.6064	2.3281
H8	2.1502	1.0918	2.7287	2.1731	4.1850	3.3372	2.5385		1.7583	3.0151	2.4817	2.5089	2.5322	3.0748	4.8186	4.7786	4.4284	4.1204
H9	2.1408	1.0898	2.8035	2.1695	4.2379	2.5791	3.0460	1.7583		2.5706	3.1352	2.5122	3.0810	2.5150	4.9241	4.4651	4.7804	3.5170
H10	2.1529	2.7709	1.0900	4.2349	2.1724	2.7016	3.0551	3.0151	2.5706		1.7575	4.8961	4.7698	4.4896	2.5335	2.5112	3.0848	3.1551
H11	2.1510	2.7648	1.0918	4.1771	2.1659	3.3927	2.5015	2.4817	3.1352	1.7575		4.8451	4.3584	4.7525	2.4783	3.0806	2.5485	3.7678
H12	3.5126	2.1830	4.7379	1.0908	6.0686	3.9192	3.7676	2.5089	2.5122	4.8961	4.8451		1.7637	1.7671	6.9072	6.3474	6.2429	4.7557
H13	2.8376	2.1882	4.2421	1.0927	5.2956	3.3812	2.5842	2.5322	3.0810	4.7698	4.3584	1.7637		1.7659	6.2321	5.6202	5.1866	3.9806
H14	2.8247	2.1776	4.2817	1.0871	5.3311	2.6303	3.0846	3.0748	2.5150	4.4896	4.7525	1.7671	1.7659		6.3062	5.3497	5.4872	3.3500
H15	3.5244	4.7409	2.1846	6.0616	1.0899	4.0429	3.7855	4.8186	4.9241	2.5335	2.4783	6.9072	6.2321	6.3062		1.7557	1.7618	3.8855
H16	2.8969	4.3141	2.1954	5.3927	1.0911	2.7942	3.2250	4.7786	4.4651	2.5112	3.0806	6.3474	5.6202	5.3497	1.7557		1.7698	2.3847
H17	2.8274	4.2601	2.1926	5.2718	1.0925	3.3877	2.6064	4.4284	4.7804	3.0848	2.5485	6.2429	5.1866	5.4872	1.7618	1.7698		3.0565
H18	2.0403	3.2526	2.7925	3.7318	2.8510	0.9557	2.3281	4.1204	3.5170	3.1551	3.7678	4.7557	3.9806	3.3500	3.8855	2.3847	3.0565

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	113.084	C1	C2	H8	108.576
C1	C2	H9	107.964	C1	C3	C5	113.679
C1	C3	H10	108.472	C1	C3	H11	108.228
C1	O6	H18	113.882	C2	C1	C3	112.540
C2	C1	O6	105.953	C2	C1	H7	109.579
C2	C4	H12	110.743	C2	C4	H13	111.039
C2	C4	H14	110.533	C3	C1	O6	110.709
C3	C1	H7	109.373	C3	C5	H15	110.745
C3	C5	H16	111.532	C3	C5	H17	111.226
C4	C2	H8	109.900	C4	C2	H9	109.731
C5	C3	H10	109.774	C5	C3	H11	109.164
O6	C1	H7	108.573	H8	C2	H9	107.409
H10	C3	H11	107.321	H12	C4	H13	107.748
H12	C4	H14	108.461	H13	C4	H14	108.211
H15	C5	H16	107.219	H15	C5	H17	107.656
H16	C5	H17	108.285

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.005
2	C	-0.071
3	C	-0.075
4	C	-0.311
5	C	-0.316
6	O	-0.620
7	H	0.085
8	H	0.064
9	H	0.084
10	H	0.092
11	H	0.060
12	H	0.123
13	H	0.074
14	H	0.136
15	H	0.138
16	H	0.089
17	H	0.089
18	H	0.365

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

	x	y	z	Total
	1.367	-0.816	1.440	2.147
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.033	2.502	0.105
y	2.502	-39.412	2.178
z	0.105	2.178	-40.443

Traceless
	x	y	z
x	-0.105	2.502	0.105
y	2.502	0.826	2.178
z	0.105	2.178	-0.721

Polar
3z²-r²	-1.442
x²-y²	-0.621
xy	2.502
xz	0.105
yz	2.178

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

	x	y	z
x	9.070	0.208	0.113
y	0.208	7.618	0.038
z	0.113	0.038	7.003

<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: HF/CEP-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 (3-Pentanol)

using model chemistry: HF/CEP-31G

States and conformations

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