CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-271.299721
Energy at 298.15K	-271.313466
HF Energy	-271.299721
Nuclear repulsion energy	259.629977

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4194	3801	46.97
2	A	3244	2941	45.82
3	A	3218	2917	60.16
4	A	3214	2913	122.33
5	A	3209	2909	45.49
6	A	3192	2893	12.77
7	A	3181	2883	4.48
8	A	3164	2868	38.57
9	A	3157	2862	35.60
10	A	3154	2858	22.03
11	A	3151	2856	37.72
12	A	3104	2813	40.64
13	A	1627	1475	6.23
14	A	1625	1473	5.32
15	A	1616	1465	6.82
16	A	1612	1462	5.21
17	A	1605	1454	1.06
18	A	1596	1446	0.21
19	A	1565	1419	6.15
20	A	1541	1396	1.12
21	A	1532	1388	3.01
22	A	1527	1384	12.63
23	A	1493	1354	0.14
24	A	1437	1303	20.24
25	A	1425	1292	2.75
26	A	1389	1259	7.12
27	A	1357	1230	48.20
28	A	1272	1153	29.48
29	A	1252	1135	5.16
30	A	1174	1064	15.49
31	A	1136	1030	31.61
32	A	1121	1016	7.31
33	A	1092	990	0.02
34	A	1056	957	33.82
35	A	983	891	6.90
36	A	922	836	3.22
37	A	838	760	1.48
38	A	829	752	0.13
39	A	533	483	4.22
40	A	512	464	8.37
41	A	420	381	1.94
42	A	329	298	2.23
43	A	294	267	79.24
44	A	252	229	47.96
45	A	233	211	2.62
46	A	204	185	0.25
47	A	113	103	1.60
48	A	101	91	0.12

Unscaled Zero Point Vibrational Energy (zpe) 38397.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 34803.1 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/Def2TZVPP

A	B	C
0.24984	0.06320	0.05504

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.042	0.201
C2	-1.272	-0.669	-0.258
C3	1.252	-0.704	-0.227
C4	-2.557	-0.039	0.268
C5	2.550	-0.057	0.248
O6	-0.041	1.348	-0.332
H7	-0.021	0.102	1.289
H8	-1.218	-1.704	0.063
H9	-1.284	-0.675	-1.344
H10	1.258	-0.783	-1.309
H11	1.197	-1.715	0.166
H12	-3.424	-0.587	-0.082
H13	-2.579	-0.047	1.353
H14	-2.649	0.986	-0.062
H15	3.405	-0.662	-0.030
H16	2.694	0.922	-0.194
H17	2.564	0.052	1.328
H18	0.595	1.893	0.090

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5217	1.5259	2.5512	2.5604	1.4099	1.0899	2.1291	2.1277	2.1362	2.1308	3.4850	2.8188	2.8173	3.4925	2.8687	2.8084	1.9491
C2	1.5217		2.5251	1.5245	3.9040	2.3639	2.1336	1.0853	1.0854	2.7422	2.7148	2.1603	2.1659	2.1621	4.6831	4.2738	4.2139	3.1890
C3	1.5259	2.5251		3.8984	1.5257	2.4278	2.1374	2.6803	2.7715	1.0852	1.0855	4.6800	4.1959	4.2555	2.1622	2.1733	2.1704	2.6976
C4	2.5512	1.5245	3.8984		5.1071	2.9348	2.7369	2.1467	2.1500	4.1947	4.1120	1.0838	1.0853	1.0810	6.0019	5.3581	5.2306	3.7010
C5	2.5604	3.9040	1.5257	5.1071		3.0039	2.7788	4.1161	4.1969	2.1494	2.1414	6.0065	5.2467	5.3123	1.0831	1.0838	1.0857	2.7660
O6	1.4099	2.3639	2.4278	2.9348	3.0039		2.0442	3.2945	2.5805	2.6802	3.3403	3.9052	3.3502	2.6472	4.0004	2.7713	3.3495	0.9376
H7	1.0899	2.1336	2.1374	2.7369	2.7788	2.0442		2.4891	3.0210	3.0280	2.4586	3.7323	2.5625	3.0843	3.7501	3.2008	2.5866	2.2415
H8	2.1291	1.0853	2.6803	2.1467	4.1161	3.2945	2.4891		1.7441	2.9763	2.4165	2.4771	2.5031	3.0502	4.7398	4.7182	4.3578	4.0278
H9	2.1277	1.0854	2.7715	2.1500	4.1969	2.5805	3.0210	1.7441		2.5445	3.0844	2.4858	3.0568	2.5034	4.8696	4.4377	4.7408	3.4895
H10	2.1362	2.7422	1.0852	4.1947	2.1494	2.6802	3.0280	2.9763	2.5445		1.7454	4.8441	4.7277	4.4672	2.5021	2.4923	3.0590	3.0916
H11	2.1308	2.7148	1.0855	4.1120	2.1414	3.3403	2.4586	2.4165	3.0844	1.7454		4.7626	4.2950	4.7053	2.4547	3.0533	2.5187	3.6581
H12	3.4850	2.1603	4.6800	1.0838	6.0065	3.9052	3.7323	2.4771	2.4858	4.8441	4.7626		1.7509	1.7539	6.8297	6.3022	6.1851	4.7255
H13	2.8188	2.1659	4.1959	1.0853	5.2467	3.3502	2.5625	2.5031	3.0568	4.7277	4.2950	1.7509		1.7532	6.1725	5.5798	5.1442	3.9280
H14	2.8173	2.1621	4.2555	1.0810	5.3123	2.6472	3.0843	3.0502	2.5034	4.4672	4.7053	1.7539	1.7532		6.2749	5.3455	5.4760	3.3720
H15	3.4925	4.6831	2.1622	6.0019	1.0831	4.0004	3.7501	4.7398	4.8696	2.5021	2.4547	6.8297	6.1725	6.2749		1.7432	1.7494	3.7995
H16	2.8687	4.2738	2.1733	5.3581	1.0838	2.7713	3.2008	4.7182	4.4377	2.4923	3.0533	6.3022	5.5798	5.3455	1.7432		1.7575	2.3302
H17	2.8084	4.2139	2.1704	5.2306	1.0857	3.3495	2.5866	4.3578	4.7408	3.0590	2.5187	6.1851	5.1442	5.4760	1.7494	1.7575		2.9661
H18	1.9491	3.1890	2.6976	3.7010	2.7660	0.9376	2.2415	4.0278	3.4895	3.0916	3.6581	4.7255	3.9280	3.3720	3.7995	2.3302	2.9661

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	113.759	C1	C2	H8	108.350
C1	C2	H9	108.240	C1	C3	C5	114.076
C1	C3	H10	108.618	C1	C3	H11	108.180
C1	O6	H18	110.636	C2	C1	C3	111.903
C2	C1	O6	107.421	C2	C1	H7	108.439
C2	C4	H12	110.705	C2	C4	H13	111.062
C2	C4	H14	111.014	C3	C1	O6	111.509
C3	C1	H7	108.446	C3	C5	H15	110.808
C3	C5	H16	111.661	C3	C5	H17	111.308
C4	C2	H8	109.536	C4	C2	H9	109.791
C5	C3	H10	109.664	C5	C3	H11	109.021
O6	C1	H7	109.046	H8	C2	H9	106.930
H10	C3	H11	107.041	H12	C4	H13	107.650
H12	C4	H14	108.224	H13	C4	H14	108.057
H15	C5	H16	107.121	H15	C5	H17	107.534
H16	C5	H17	108.214

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.256
2	C	-0.044
3	C	-0.051
4	C	-0.195
5	C	-0.211
6	O	-0.434
7	H	0.019
8	H	0.028
9	H	0.037
10	H	0.039
11	H	0.028
12	H	0.057
13	H	0.038
14	H	0.075
15	H	0.065
16	H	0.044
17	H	0.054
18	H	0.193

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

	x	y	z	Total
	1.119	-0.575	0.981	1.596
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.033	2.125	0.211
y	2.125	-39.479	1.531
z	0.211	1.531	-40.370

Traceless
	x	y	z
x	-0.108	2.125	0.211
y	2.125	0.722	1.531
z	0.211	1.531	-0.614

Polar
3z²-r²	-1.228
x²-y²	-0.553
xy	2.125
xz	0.211
yz	1.531

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

	x	y	z
x	10.670	0.089	0.040
y	0.089	8.759	0.108
z	0.040	0.108	8.353

<r²> (average value of r²) Å²

<r²>	224.469
(<r²>)^1/2	14.982

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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

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