CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-51.394259
Energy at 298.15K	-51.407488
Nuclear repulsion energy	147.134029

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3668	3574	5.37
2	A	3098	3019	42.67
3	A	3070	2992	54.26
4	A	3066	2987	157.24
5	A	3062	2984	30.31
6	A	3039	2962	11.41
7	A	3029	2952	3.36
8	A	2992	2916	49.60
9	A	2984	2908	28.33
10	A	2980	2904	34.37
11	A	2976	2900	54.43
12	A	2936	2861	49.33
13	A	1534	1495	9.16
14	A	1531	1492	7.80
15	A	1521	1482	8.45
16	A	1517	1479	7.82
17	A	1504	1465	4.74
18	A	1493	1455	0.18
19	A	1430	1393	3.41
20	A	1427	1390	11.88
21	A	1412	1376	1.72
22	A	1385	1350	10.72
23	A	1379	1343	0.32
24	A	1317	1283	4.13
25	A	1310	1277	2.67
26	A	1285	1252	3.29
27	A	1238	1207	27.80
28	A	1166	1136	16.03
29	A	1145	1116	3.14
30	A	1088	1060	13.39
31	A	1059	1032	15.97
32	A	1050	1023	12.14
33	A	1028	1002	0.44
34	A	940	916	57.50
35	A	923	900	25.45
36	A	861	839	6.20
37	A	778	758	0.73
38	A	762	743	2.83
39	A	481	469	4.55
40	A	459	447	9.09
41	A	385	375	3.27
42	A	297	290	3.06
43	A	276	269	113.34
44	A	226	220	45.33
45	A	209	204	2.99
46	A	184	179	0.10
47	A	96	94	2.33
48	A	81	79	0.21

Unscaled Zero Point Vibrational Energy (zpe) 35837.9 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 34924.0 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 B3LYP/CEP-121G

A	B	C
0.23702	0.06120	0.05318

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.009	0.218
C2	-1.299	-0.682	-0.276
C3	1.280	-0.726	-0.230
C4	-2.593	-0.036	0.279
C5	2.590	-0.048	0.251
O6	-0.055	1.385	-0.334
H7	-0.025	0.073	1.323
H8	-1.253	-1.745	0.008
H9	-1.303	-0.641	-1.375
H10	1.277	-0.793	-1.328
H11	1.240	-1.755	0.158
H12	-3.484	-0.533	-0.126
H13	-2.635	-0.113	1.376
H14	-2.633	1.025	0.010
H15	3.466	-0.644	-0.036
H16	2.717	0.949	-0.194
H17	2.605	0.059	1.346
H18	0.655	1.935	0.059

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5437	1.5509	2.5839	2.6006	1.4843	1.1067	2.1597	2.1527	2.1660	2.1631	3.5334	2.8716	2.8205	3.5461	2.9138	2.8479	2.0436
C2	1.5437		2.5801	1.5488	3.9753	2.4136	2.1792	1.1012	1.1000	2.7852	2.7910	2.1956	2.1997	2.1848	4.7716	4.3352	4.2919	3.2825
C3	1.5509	2.5801		3.9667	1.5509	2.4999	2.1806	2.7413	2.8273	1.0998	1.1014	4.7698	4.2762	4.2935	2.1962	2.2064	2.2035	2.7481
C4	2.5839	1.5488	3.9667		5.1826	2.9731	2.7735	2.1877	2.1831	4.2585	4.2027	1.0986	1.1003	1.0954	6.0976	5.4210	5.3066	3.8049
C5	2.6006	3.9753	1.5509	5.1826		3.0646	2.8290	4.2079	4.2607	2.1843	2.1781	6.1053	5.3450	5.3372	1.0978	1.0992	1.1004	2.7775
O6	1.4843	2.4136	2.4999	2.9731	3.0646		2.1145	3.3693	2.5977	2.7402	3.4329	3.9357	3.4392	2.6259	4.0747	2.8094	3.4138	0.9795
H7	1.1067	2.1792	2.1806	2.7735	2.8290	2.1145		2.5571	3.0698	3.0782	2.5101	3.7990	2.6168	3.0708	3.8149	3.2542	2.6302	2.3509
H8	2.1597	1.1012	2.7413	2.1877	4.2079	3.3693	2.5571		1.7708	3.0160	2.4982	2.5422	2.5383	3.0940	4.8467	4.8019	4.4642	4.1449
H9	2.1527	1.1000	2.8273	2.1831	4.2607	2.5977	3.0698	1.7708		2.5857	3.1725	2.5159	3.1020	2.5417	4.9540	4.4816	4.8134	3.5388
H10	2.1660	2.7852	1.0998	4.2585	2.1843	2.7402	3.0782	3.0160	2.5857		1.7710	4.9182	4.8045	4.5150	2.5460	2.5282	3.1048	3.1230
H11	2.1631	2.7910	1.1014	4.2027	2.1781	3.4329	2.5101	2.4982	3.1725	1.7710		4.8885	4.3818	4.7700	2.4959	3.1010	2.5626	3.7376
H12	3.5334	2.1956	4.7698	1.0986	6.1053	3.9357	3.7990	2.5422	2.5159	4.9182	4.8885		1.7761	1.7810	6.9523	6.3765	6.2926	4.8226
H13	2.8716	2.1997	4.2762	1.1003	5.3450	3.4392	2.6168	2.5383	3.1020	4.8045	4.3818	1.7761		1.7777	6.2852	5.6777	5.2426	4.0923
H14	2.8205	2.1848	4.2935	1.0954	5.3372	2.6259	3.0708	3.0940	2.5417	4.5150	4.7700	1.7810	1.7777		6.3234	5.3543	5.4908	3.4113
H15	3.5461	4.7716	2.1962	6.0976	1.0978	4.0747	3.8149	4.8467	4.9540	2.5460	2.4959	6.9523	6.2852	6.3234		1.7666	1.7743	3.8160
H16	2.9138	4.3352	2.2064	5.4210	1.0992	2.8094	3.2542	4.8019	4.4816	2.5282	3.1010	6.3765	5.6777	5.3543	1.7666		1.7820	2.3001
H17	2.8479	4.2919	2.2035	5.3066	1.1004	3.4138	2.6302	4.4642	4.8134	3.1048	2.5626	6.2926	5.2426	5.4908	1.7743	1.7820		2.9960
H18	2.0436	3.2825	2.7481	3.8049	2.7775	0.9795	2.3509	4.1449	3.5388	3.1230	3.7376	4.8226	4.0923	3.4113	3.8160	2.3001	2.9960

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	113.339	C1	C2	H8	108.320
C1	C2	H9	107.854	C1	C3	C5	113.950
C1	C3	H10	108.401	C1	C3	H11	108.085
C1	O6	H18	110.409	C2	C1	C3	112.975
C2	C1	O6	105.694	C2	C1	H7	109.508
C2	C4	H12	110.919	C2	C4	H13	111.138
C2	C4	H14	110.254	C3	C1	O6	110.887
C3	C1	H7	109.132	C3	C5	H15	110.862
C3	C5	H16	111.592	C3	C5	H17	111.289
C4	C2	H8	110.141	C4	C2	H9	109.847
C5	C3	H10	109.808	C5	C3	H11	109.237
O6	C1	H7	108.521	H8	C2	H9	107.123
H10	C3	H11	107.127	H12	C4	H13	107.757
H12	C4	H14	108.545	H13	C4	H14	108.124
H15	C5	H16	107.045	H15	C5	H17	107.642
H16	C5	H17	108.220

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.081
2	C	-0.208
3	C	-0.206
4	C	-0.485
5	C	-0.510
6	O	-0.492
7	H	0.097
8	H	0.118
9	H	0.135
10	H	0.137
11	H	0.121
12	H	0.141
13	H	0.128
14	H	0.174
15	H	0.157
16	H	0.135
17	H	0.144
18	H	0.330

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

	x	y	z	Total
	1.350	-0.784	1.156	1.942
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.700	2.456	0.172
y	2.456	-39.961	1.871
z	0.172	1.871	-40.887

Traceless
	x	y	z
x	0.724	2.456	0.172
y	2.456	0.333	1.871
z	0.172	1.871	-1.057

Polar
3z²-r²	-2.113
x²-y²	0.260
xy	2.456
xz	0.172
yz	1.871

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

	x	y	z
x	10.856	0.168	0.088
y	0.168	9.082	0.056
z	0.088	0.056	8.574

<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/CEP-121G

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/CEP-121G

States and conformations

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