CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-272.899938
Energy at 298.15K	-272.913387
HF Energy	-272.899938
Nuclear repulsion energy

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3861	3662	17.14
2	A	3169	3006	25.34
3	A	3147	2985	33.80
4	A	3146	2984	52.53
5	A	3139	2978	52.97
6	A	3116	2956	19.50
7	A	3109	2949	0.99
8	A	3073	2914	24.29
9	A	3072	2913	53.53
10	A	3066	2908	2.46
11	A	3063	2905	30.72
12	A	2982	2828	54.57
13	A	1556	1476	6.63
14	A	1541	1462	7.58
15	A	1539	1460	7.31
16	A	1531	1452	5.57
17	A	1521	1442	2.57
18	A	1505	1428	0.70
19	A	1469	1393	6.44
20	A	1447	1373	2.28
21	A	1438	1364	6.98
22	A	1427	1353	15.44
23	A	1392	1320	0.20
24	A	1356	1286	21.46
25	A	1328	1260	2.72
26	A	1303	1236	12.38
27	A	1280	1214	25.82
28	A	1197	1136	28.56
29	A	1179	1119	3.72
30	A	1117	1059	7.81
31	A	1089	1033	26.77
32	A	1060	1006	3.69
33	A	1041	987	0.28
34	A	1006	954	47.74
35	A	951	902	8.27
36	A	879	833	5.09
37	A	796	755	1.35
38	A	782	742	0.42
39	A	507	481	2.42
40	A	483	459	11.51
41	A	408	387	11.46
42	A	351	332	65.83
43	A	310	294	21.82
44	A	251	238	34.16
45	A	214	203	0.79
46	A	191	181	1.27
47	A	106	100	1.20
48	A	84	80	0.49

Unscaled Zero Point Vibrational Energy (zpe) 36787.9 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 34893.3 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/6-31G*

A	B	C
0.24845	0.06326	0.05500

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.029	0.215
C2	-1.274	-0.682	-0.249
C3	1.256	-0.725	-0.206
C4	-2.554	-0.017	0.253
C5	2.547	-0.031	0.227
O6	-0.045	1.337	-0.337
H7	-0.028	0.089	1.318
H8	-1.233	-1.724	0.092
H9	-1.269	-0.702	-1.346
H10	1.245	-0.836	-1.298
H11	1.222	-1.735	0.222
H12	-3.440	-0.550	-0.109
H13	-2.590	-0.011	1.349
H14	-2.609	1.019	-0.094
H15	3.424	-0.624	-0.051
H16	2.652	0.948	-0.255
H17	2.575	0.116	1.314
H18	0.612	1.875	0.116

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5246	1.5316	2.5466	2.5564	1.4195	1.1048	2.1422	2.1360	2.1464	2.1509	3.4951	2.8198	2.7992	3.5042	2.8536	2.8082	1.9496
C2	1.5246		2.5312	1.5274	3.9058	2.3653	2.1460	1.0972	1.0974	2.7328	2.7499	2.1742	2.1760	2.1674	4.7030	4.2513	4.2302	3.1985
C3	1.5316	2.5312		3.9028	1.5286	2.4413	2.1528	2.6986	2.7707	1.0972	1.0977	4.7004	4.2097	4.2415	2.1759	2.1796	2.1810	2.6975
C4	2.5466	1.5274	3.9028		5.1017	2.9116	2.7443	2.1650	2.1631	4.1840	4.1488	1.0951	1.0966	1.0933	6.0169	5.3193	5.2392	3.6913
C5	2.5564	3.9058	1.5286	5.1017		2.9842	2.7991	4.1443	4.1820	2.1609	2.1590	6.0191	5.2584	5.2714	1.0945	1.0959	1.0972	2.7178
O6	1.4195	2.3653	2.4413	2.9116	2.9842		2.0727	3.3111	2.5835	2.7027	3.3692	3.8908	3.3370	2.5950	3.9949	2.7258	3.3278	0.9623
H7	1.1048	2.1460	2.1528	2.7443	2.7991	2.0727		2.4988	3.0442	3.0523	2.4674	3.7535	2.5646	3.0855	3.7810	3.2237	2.6022	2.2463
H8	2.1422	1.0972	2.6986	2.1650	4.1443	3.3111	2.4988		1.7647	2.9763	2.4582	2.5081	2.5213	3.0742	4.7873	4.7280	4.4020	4.0445
H9	2.1360	1.0974	2.7707	2.1631	4.1820	2.5835	3.0442	1.7647		2.5176	3.1197	2.5036	3.0800	2.5151	4.8694	4.3920	4.7454	3.5095
H10	2.1464	2.7328	1.0972	4.1840	2.1609	2.7027	3.0523	2.9763	2.5176		1.7666	4.8415	4.7316	4.4425	2.5201	2.5002	3.0815	3.1213
H11	2.1509	2.7499	1.0977	4.1488	2.1590	3.3692	2.4674	2.4582	3.1197	1.7666		4.8215	4.3326	4.7282	2.4817	3.0777	2.5394	3.6623
H12	3.4951	2.1742	4.7004	1.0951	6.0191	3.8908	3.7535	2.5081	2.5036	4.8415	4.8215		1.7713	1.7754	6.8647	6.2752	6.2163	4.7277
H13	2.8198	2.1760	4.2097	1.0966	5.2584	3.3370	2.5646	2.5213	3.0800	4.7316	4.3326	1.7713		1.7723	6.2052	5.5650	5.1663	3.9158
H14	2.7992	2.1674	4.2415	1.0933	5.2714	2.5950	3.0855	3.0742	2.5151	4.4425	4.7282	1.7754	1.7723		6.2526	5.2636	5.4462	3.3395
H15	3.5042	4.7030	2.1759	6.0169	1.0945	3.9949	3.7810	4.7873	4.8694	2.5201	2.4817	6.8647	6.2052	6.2526		1.7634	1.7696	3.7652
H16	2.8536	4.2513	2.1796	5.3193	1.0959	2.7258	3.2237	4.7280	4.3920	2.5002	3.0777	6.2752	5.5650	5.2636	1.7634		1.7771	2.2705
H17	2.8082	4.2302	2.1810	5.2392	1.0972	3.3278	2.6022	4.4020	4.7454	3.0815	2.5394	6.2163	5.1663	5.4462	1.7696	1.7771		2.8944
H18	1.9496	3.1985	2.6975	3.6913	2.7178	0.9623	2.2463	4.0445	3.5095	3.1213	3.6623	4.7277	3.9158	3.3395	3.7652	2.2705	2.8944

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	113.113	C1	C2	H8	108.492
C1	C2	H9	107.995	C1	C3	C5	113.306
C1	C3	H10	108.340	C1	C3	H11	108.655
C1	O6	H18	108.352	C2	C1	C3	111.835
C2	C1	O6	106.864	C2	C1	H7	108.350
C2	C4	H12	110.931	C2	C4	H13	110.979
C2	C4	H14	110.497	C3	C1	O6	111.578
C3	C1	H7	108.395	C3	C5	H15	111.016
C3	C5	H16	111.222	C3	C5	H17	111.260
C4	C2	H8	110.076	C4	C2	H9	109.910
C5	C3	H10	109.668	C5	C3	H11	109.489
O6	C1	H7	109.763	H8	C2	H9	107.049
H10	C3	H11	107.193	H12	C4	H13	107.833
H12	C4	H14	108.440	H13	C4	H14	108.052
H15	C5	H16	107.235	H15	C5	H17	107.686
H16	C5	H17	108.249

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.117
2	C	-0.300
3	C	-0.296
4	C	-0.500
5	C	-0.521
6	O	-0.645
7	H	0.121
8	H	0.149
9	H	0.163
10	H	0.162
11	H	0.150
12	H	0.160
13	H	0.152
14	H	0.187
15	H	0.174
16	H	0.159
17	H	0.158
18	H	0.409

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

	x	y	z	Total
	1.088	-0.412	1.007	1.539
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.946	2.066	0.293
y	2.066	-38.510	1.690
z	0.293	1.690	-39.656

Traceless
	x	y	z
x	0.137	2.066	0.293
y	2.066	0.791	1.690
z	0.293	1.690	-0.927

Polar
3z²-r²	-1.855
x²-y²	-0.436
xy	2.066
xz	0.293
yz	1.690

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

	x	y	z
x	9.729	0.150	0.078
y	0.150	8.071	0.049
z	0.078	0.049	7.710

<r²> (average value of r²) Å²

<r²>	224.108
(<r²>)^1/2	14.970

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

using model chemistry: wB97X-D/6-31G*

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: wB97X-D/6-31G*

States and conformations

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