CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G

	hartrees
Energy at 0K	-271.444276
Energy at 298.15K	-271.457623
Nuclear repulsion energy	259.657184

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 LSDA/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3554	3482	2.44
2	A	3098	3035	12.25
3	A	3083	3021	18.19
4	A	3074	3012	34.82
5	A	3057	2995	43.04
6	A	3028	2967	17.01
7	A	3021	2960	0.91
8	A	2985	2925	30.10
9	A	2977	2916	48.40
10	A	2972	2912	6.26
11	A	2969	2909	11.46
12	A	2871	2813	53.42
13	A	1493	1462	14.20
14	A	1491	1461	13.86
15	A	1477	1447	13.25
16	A	1472	1442	11.09
17	A	1459	1429	9.63
18	A	1447	1417	0.06
19	A	1405	1377	15.87
20	A	1388	1360	14.63
21	A	1382	1354	14.27
22	A	1354	1327	10.66
23	A	1347	1319	0.83
24	A	1290	1264	6.32
25	A	1282	1256	0.38
26	A	1260	1235	2.45
27	A	1225	1200	14.48
28	A	1169	1145	19.66
29	A	1144	1121	3.46
30	A	1109	1087	0.29
31	A	1083	1061	31.85
32	A	1046	1025	12.81
33	A	1027	1006	4.45
34	A	959	940	18.50
35	A	942	923	80.57
36	A	864	846	10.11
37	A	777	761	3.19
38	A	769	754	1.03
39	A	490	480	4.79
40	A	469	460	9.45
41	A	405	396	7.98
42	A	326	319	68.30
43	A	307	300	53.02
44	A	232	228	34.85
45	A	217	213	14.13
46	A	188	184	0.39
47	A	114	112	3.40
48	A	95	93	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35595.7 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 34873.1 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 LSDA/6-31G

A	B	C
0.25051	0.06469	0.05606

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

Geometric Data calculated at LSDA/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	-0.014	0.237
C2	-1.271	-0.698	-0.235
C3	1.251	-0.735	-0.195
C4	-2.522	0.017	0.230
C5	2.515	-0.000	0.207
O6	-0.058	1.318	-0.319
H7	-0.027	0.045	1.354
H8	-1.251	-1.749	0.115
H9	-1.234	-0.726	-1.343
H10	1.213	-0.857	-1.296
H11	1.241	-1.753	0.243
H12	-3.437	-0.438	-0.185
H13	-2.604	-0.001	1.333
H14	-2.471	1.073	-0.087
H15	3.424	-0.550	-0.090
H16	2.566	0.991	-0.283
H17	2.559	0.153	1.302
H18	0.701	1.848	0.026

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5095	1.5168	2.5112	2.5259	1.4446	1.1184	2.1362	2.1213	2.1354	2.1430	3.4780	2.8152	2.7094	3.4916	2.8141	2.7863	2.0046
C2	1.5095		2.5226	1.5145	3.8745	2.3546	2.1505	1.1080	1.1087	2.7053	2.7657	2.1825	2.1733	2.1446	4.6991	4.1920	4.2132	3.2309
C3	1.5168	2.5226		3.8709	1.5161	2.4388	2.1544	2.7175	2.7373	1.1084	1.1080	4.6978	4.2116	4.1401	2.1830	2.1716	2.1772	2.6509
C4	2.5112	1.5145	3.8709		5.0367	2.8402	2.7367	2.1789	2.1649	4.1282	4.1583	1.1032	1.1062	1.1033	5.9812	5.2053	5.1940	3.7123
C5	2.5259	3.8745	1.5161	5.0367		2.9384	2.7887	4.1529	4.1207	2.1654	2.1673	5.9807	5.2411	5.1090	1.1029	1.1070	1.1068	2.5961
O6	1.4446	2.3546	2.4388	2.8402	2.9384		2.1034	3.3198	2.5710	2.7022	3.3819	3.8106	3.3098	2.4374	3.9578	2.6441	3.2913	0.9877
H7	1.1184	2.1505	2.1544	2.7367	2.7887	2.1034		2.5000	3.0536	3.0615	2.4644	3.7725	2.5777	3.0186	3.7875	3.2089	2.5881	2.3553
H8	2.1362	1.1080	2.7175	2.1789	4.1529	3.3198	2.5000		1.7814	2.9761	2.4949	2.5668	2.5238	3.0809	4.8306	4.7151	4.4203	4.0936
H9	2.1213	1.1087	2.7373	2.1649	4.1207	2.5710	3.0536	1.7814		2.4505	3.1133	2.5056	3.0928	2.5187	4.8263	4.3019	4.7065	3.4990
H10	2.1354	2.7053	1.1084	4.1282	2.1654	2.7022	3.0615	2.9761	2.4505		1.7810	4.7991	4.7132	4.3313	2.5373	2.5044	3.0956	3.0543
H11	2.1430	2.7657	1.1080	4.1583	2.1673	3.3819	2.4644	2.4949	3.1133	1.7810		4.8780	4.3636	4.6771	2.5151	3.0924	2.5482	3.6482
H12	3.4780	2.1825	4.6978	1.1032	5.9807	3.8106	3.7725	2.5668	2.5056	4.7991	4.8780		1.7861	1.7952	6.8624	6.1712	6.2055	4.7321
H13	2.8152	2.1733	4.2116	1.1062	5.2411	3.3098	2.5777	2.5238	3.0928	4.7132	4.3636	1.7861		1.7854	6.2178	5.5065	5.1648	4.0064
H14	2.7094	2.1446	4.1401	1.1033	5.1090	2.4374	3.0186	3.0809	2.5187	4.3313	4.6771	1.7952	1.7854		6.1145	5.0418	5.2989	3.2680
H15	3.4916	4.6991	2.1830	5.9812	1.1029	3.9578	3.7875	4.8306	4.8263	2.5373	2.5151	6.8624	6.2178	6.1145		1.7739	1.7835	3.6300
H16	2.8141	4.1920	2.1716	5.2053	1.1070	2.6441	3.2089	4.7151	4.3019	2.5044	3.0924	6.1712	5.5065	5.0418	1.7739		1.7932	2.0755
H17	2.7863	4.2132	2.1772	5.1940	1.1068	3.2913	2.5881	4.4203	4.7065	3.0956	2.5482	6.2055	5.1648	5.2989	1.7835	1.7932		2.8201
H18	2.0046	3.2309	2.6509	3.7123	2.5961	0.9877	2.3553	4.0936	3.4990	3.0543	3.6482	4.7321	4.0064	3.2680	3.6300	2.0755	2.8201

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	112.287	C1	C2	H8	108.424
C1	C2	H9	107.238	C1	C3	C5	112.777
C1	C3	H10	107.850	C1	C3	H11	108.449
C1	O6	H18	109.576	C2	C1	C3	112.928
C2	C1	O6	105.680	C2	C1	H7	108.927
C2	C4	H12	112.019	C2	C4	H13	111.102
C2	C4	H14	109.005	C3	C1	O6	110.853
C3	C1	H7	108.736	C3	C5	H15	111.962
C3	C5	H16	110.800	C3	C5	H17	111.261
C4	C2	H8	111.430	C4	C2	H9	110.277
C5	C3	H10	110.221	C5	C3	H11	110.398
O6	C1	H7	109.649	H8	C2	H9	106.951
H10	C3	H11	106.936	H12	C4	H13	107.890
H12	C4	H14	108.895	H13	C4	H14	107.817
H15	C5	H16	106.782	H15	C5	H17	107.640
H16	C5	H17	108.194

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.039
2	C	-0.288
3	C	-0.289
4	C	-0.500
5	C	-0.525
6	O	-0.577
7	H	0.133
8	H	0.150
9	H	0.167
10	H	0.168
11	H	0.154
12	H	0.157
13	H	0.152
14	H	0.195
15	H	0.177
16	H	0.152
17	H	0.165
18	H	0.369

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

	x	y	z	Total
	1.477	-0.508	0.963	1.835
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.697	2.417	0.112
y	2.417	-39.007	1.518
z	0.112	1.518	-40.284

Traceless
	x	y	z
x	0.949	2.417	0.112
y	2.417	0.483	1.518
z	0.112	1.518	-1.432

Polar
3z²-r²	-2.863
x²-y²	0.311
xy	2.417
xz	0.112
yz	1.518

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

	x	y	z
x	10.099	0.188	0.093
y	0.188	8.320	-0.001
z	0.093	-0.001	7.847

<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: LSDA/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: LSDA/6-31G

States and conformations

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