CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-272.909415
Energy at 298.15K	-272.922778
Nuclear repulsion energy	256.525332

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3652	3513	3.02
2	A	3146	3027	25.63
3	A	3120	3001	35.69
4	A	3111	2993	96.23
5	A	3109	2991	31.74
6	A	3082	2965	18.61
7	A	3073	2956	2.66
8	A	3042	2927	24.34
9	A	3040	2924	61.29
10	A	3035	2920	28.67
11	A	3032	2916	5.78
12	A	2972	2859	45.65
13	A	1556	1497	8.84
14	A	1555	1496	7.27
15	A	1545	1486	7.86
16	A	1540	1482	6.23
17	A	1531	1473	3.40
18	A	1521	1463	0.01
19	A	1457	1401	3.71
20	A	1454	1399	9.82
21	A	1435	1380	1.77
22	A	1412	1358	2.30
23	A	1408	1355	6.64
24	A	1346	1295	4.79
25	A	1344	1293	4.30
26	A	1313	1263	1.95
27	A	1267	1219	27.86
28	A	1186	1141	16.45
29	A	1166	1122	1.85
30	A	1107	1065	13.88
31	A	1076	1035	6.77
32	A	1066	1025	17.40
33	A	1047	1007	0.44
34	A	955	918	45.00
35	A	940	904	38.94
36	A	883	849	7.13
37	A	798	767	0.68
38	A	780	750	3.01
39	A	496	477	3.91
40	A	473	455	8.96
41	A	400	385	4.01
42	A	312	300	8.85
43	A	291	280	108.63
44	A	232	223	43.15
45	A	215	207	2.95
46	A	191	184	1.25
47	A	107	103	2.78
48	A	91	87	0.04

Unscaled Zero Point Vibrational Energy (zpe) 36454.0 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 35068.7 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 B3LYP/6-31G

A	B	C
0.24185	0.06234	0.05413

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.008	0.221
C2	-1.285	-0.687	-0.257
C3	1.271	-0.719	-0.227
C4	-2.569	-0.027	0.264
C5	2.567	-0.040	0.242
O6	-0.060	1.366	-0.333
H7	-0.020	0.068	1.324
H8	-1.243	-1.739	0.057
H9	-1.280	-0.679	-1.356
H10	1.261	-0.786	-1.323
H11	1.236	-1.748	0.159
H12	-3.459	-0.532	-0.129
H13	-2.618	-0.066	1.360
H14	-2.603	1.023	-0.040
H15	3.448	-0.610	-0.074
H16	2.665	0.967	-0.184
H17	2.601	0.045	1.336
H18	0.632	1.923	0.075

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5304	1.5374	2.5622	2.5757	1.4676	1.1043	2.1459	2.1392	2.1501	2.1525	3.5108	2.8488	2.7989	3.5227	2.8681	2.8370	2.0246
C2	1.5304		2.5559	1.5353	3.9380	2.3916	2.1610	1.0991	1.0983	2.7614	2.7667	2.1836	2.1859	2.1698	4.7368	4.2823	4.2629	3.2551
C3	1.5374	2.5559		3.9327	1.5371	2.4753	2.1657	2.7279	2.7895	1.0981	1.0992	4.7345	4.2506	4.2514	2.1852	2.1879	2.1900	2.7349
C4	2.5622	1.5353	3.9327		5.1369	2.9316	2.7628	2.1756	2.1702	4.2146	4.1780	1.0960	1.0979	1.0936	6.0548	5.3463	5.2807	3.7532
C5	2.5757	3.9380	1.5371	5.1369		3.0341	2.8066	4.1766	4.2145	2.1706	2.1672	6.0580	5.3049	5.2859	1.0954	1.0970	1.0980	2.7615
O6	1.4676	2.3916	2.4753	2.9316	3.0341		2.1046	3.3456	2.5915	2.7115	3.4080	3.8988	3.3854	2.5828	4.0338	2.7572	3.4064	0.9772
H7	1.1043	2.1610	2.1657	2.7628	2.8066	2.1046		2.5234	3.0537	3.0618	2.4967	3.7814	2.6020	3.0731	3.7999	3.2075	2.6209	2.3292
H8	2.1459	1.0991	2.7279	2.1756	4.1766	3.3456	2.5234		1.7667	3.0139	2.4817	2.5300	2.5271	3.0802	4.8269	4.7594	4.4269	4.1144
H9	2.1392	1.0983	2.7895	2.1702	4.2145	2.5915	3.0537	1.7667		2.5432	3.1252	2.5050	3.0886	2.5253	4.8990	4.4318	4.7780	3.5315
H10	2.1501	2.7614	1.0981	4.2146	2.1706	2.7115	3.0618	3.0139	2.5432		1.7667	4.8752	4.7708	4.4547	2.5247	2.5177	3.0912	3.1122
H11	2.1525	2.7667	1.0992	4.1780	2.1672	3.4080	2.4967	2.4817	3.1252	1.7667		4.8587	4.3736	4.7388	2.4980	3.0865	2.5426	3.7212
H12	3.5108	2.1836	4.7345	1.0960	6.0580	3.8988	3.7814	2.5300	2.5050	4.8752	4.8587		1.7722	1.7778	6.9076	6.3048	6.2612	4.7757
H13	2.8488	2.1859	4.2506	1.0979	5.3049	3.3854	2.6020	2.5271	3.0886	4.7708	4.3736	1.7722		1.7738	6.2568	5.5998	5.2203	4.0213
H14	2.7989	2.1698	4.2514	1.0936	5.2859	2.5828	3.0731	3.0802	2.5253	4.4547	4.7388	1.7778	1.7738		6.2672	5.2697	5.4705	3.3596
H15	3.5227	4.7368	2.1852	6.0548	1.0954	4.0338	3.7999	4.8269	4.8990	2.5247	2.4980	6.9076	6.2568	6.2672		1.7639	1.7705	3.7903
H16	2.8681	4.2823	2.1879	5.3463	1.0970	2.7572	3.2075	4.7594	4.4318	2.5177	3.0865	6.3048	5.5998	5.2697	1.7639		1.7783	2.2612
H17	2.8370	4.2629	2.1900	5.2807	1.0980	3.4064	2.6209	4.4269	4.7780	3.0912	2.5426	6.2612	5.2203	5.4705	1.7705	1.7783		2.9984
H18	2.0246	3.2551	2.7349	3.7532	2.7615	0.9772	2.3292	4.1144	3.5315	3.1122	3.7212	4.7757	4.0213	3.3596	3.7903	2.2612	2.9984

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	113.393	C1	C2	H8	108.271
C1	C2	H9	107.803	C1	C3	C5	113.813
C1	C3	H10	108.185	C1	C3	H11	108.310
C1	O6	H18	110.202	C2	C1	C3	112.848
C2	C1	O6	105.810	C2	C1	H7	109.140
C2	C4	H12	111.069	C2	C4	H13	111.138
C2	C4	H14	110.120	C3	C1	O6	110.901
C3	C1	H7	109.031	C3	C5	H15	111.110
C3	C5	H16	111.224	C3	C5	H17	111.329
C4	C2	H8	110.250	C4	C2	H9	109.871
C5	C3	H10	109.796	C5	C3	H11	109.466
O6	C1	H7	109.014	H8	C2	H9	107.023
H10	C3	H11	107.039	H12	C4	H13	107.763
H12	C4	H14	108.567	H13	C4	H14	108.079
H15	C5	H16	107.133	H15	C5	H17	107.644
H16	C5	H17	108.217

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.109
2	C	-0.226
3	C	-0.233
4	C	-0.407
5	C	-0.425
6	O	-0.615
7	H	0.108
8	H	0.119
9	H	0.140
10	H	0.140
11	H	0.123
12	H	0.125
13	H	0.121
14	H	0.164
15	H	0.142
16	H	0.127
17	H	0.132
18	H	0.356

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

	x	y	z	Total
	1.299	-0.596	1.129	1.821
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.088	2.337	0.149
y	2.337	-39.101	1.908
z	0.149	1.908	-40.266

Traceless
	x	y	z
x	0.596	2.337	0.149
y	2.337	0.575	1.908
z	0.149	1.908	-1.171

Polar
3z²-r²	-2.342
x²-y²	0.014
xy	2.337
xz	0.149
yz	1.908

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

	x	y	z
x	9.680	0.205	0.118
y	0.205	8.142	0.017
z	0.118	0.017	7.578

<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: B3LYP/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: B3LYP/6-31G

States and conformations

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