CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-272.715347
Energy at 298.15K	-272.728485
Nuclear repulsion energy	257.591805

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3714	3688	13.05
2	A	3053	3032	22.45
3	A	3036	3015	27.41
4	A	3031	3010	44.28
5	A	3022	3001	48.82
6	A	2997	2976	18.40
7	A	2989	2968	0.98
8	A	2967	2947	37.45
9	A	2960	2940	52.63
10	A	2957	2937	19.65
11	A	2953	2933	0.92
12	A	2863	2843	48.29
13	A	1459	1449	7.22
14	A	1457	1447	6.00
15	A	1447	1437	7.43
16	A	1444	1434	6.15
17	A	1428	1418	4.31
18	A	1416	1407	0.48
19	A	1379	1370	12.07
20	A	1357	1348	3.32
21	A	1353	1344	3.59
22	A	1337	1328	9.57
23	A	1319	1310	0.58
24	A	1283	1274	11.57
25	A	1264	1256	2.12
26	A	1241	1232	6.74
27	A	1214	1205	24.01
28	A	1131	1123	16.90
29	A	1114	1106	5.81
30	A	1061	1054	5.82
31	A	1037	1030	18.86
32	A	1007	1000	3.07
33	A	995	988	1.05
34	A	937	931	56.37
35	A	909	903	12.39
36	A	836	831	3.86
37	A	753	748	1.75
38	A	744	739	0.25
39	A	479	475	2.69
40	A	461	458	6.57
41	A	384	381	1.34
42	A	299	297	5.04
43	A	264	262	66.97
44	A	228	227	32.71
45	A	204	202	2.29
46	A	183	182	0.07
47	A	108	107	1.39
48	A	92	91	0.22

Unscaled Zero Point Vibrational Energy (zpe) 35080.6 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 34838.5 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 PBEPBE/cc-pVTZ

A	B	C
0.24436	0.06277	0.05458

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.027	0.209
C2	-1.281	-0.674	-0.261
C3	1.260	-0.715	-0.225
C4	-2.564	-0.032	0.267
C5	2.554	-0.050	0.245
O6	-0.050	1.362	-0.329
H7	-0.024	0.079	1.318
H8	-1.226	-1.729	0.050
H9	-1.281	-0.668	-1.363
H10	1.255	-0.795	-1.324
H11	1.209	-1.743	0.170
H12	-3.454	-0.548	-0.118
H13	-2.604	-0.073	1.366
H14	-2.621	1.022	-0.032
H15	3.435	-0.633	-0.056
H16	2.675	0.954	-0.190
H17	2.580	0.047	1.341
H18	0.686	1.859	0.063

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5263	1.5328	2.5562	2.5643	1.4393	1.1107	2.1431	2.1387	2.1498	2.1494	3.5083	2.8436	2.8057	3.5168	2.8673	2.8258	1.9640
C2	1.5263		2.5411	1.5284	3.9178	2.3798	2.1540	1.1016	1.1024	2.7518	2.7439	2.1818	2.1816	2.1736	4.7205	4.2782	4.2416	3.2226
C3	1.5328	2.5411		3.9151	1.5291	2.4579	2.1590	2.6992	2.7848	1.1020	1.1024	4.7182	4.2280	4.2566	2.1834	2.1888	2.1857	2.6528
C4	2.5562	1.5284	3.9151		5.1178	2.9357	2.7510	2.1710	2.1694	4.2061	4.1438	1.0987	1.1005	1.0974	6.0375	5.3505	5.2553	3.7653
C5	2.5643	3.9178	1.5291	5.1178		3.0172	2.7955	4.1412	4.2044	2.1689	2.1634	6.0397	5.2789	5.2925	1.0985	1.1007	1.1010	2.6770
O6	1.4393	2.3798	2.4579	2.9357	3.0172		2.0875	3.3290	2.5900	2.7098	3.3876	3.9091	3.3847	2.6107	4.0250	2.7590	3.3813	0.9702
H7	1.1107	2.1540	2.1590	2.7510	2.7955	2.0875		2.5148	3.0544	3.0627	2.4819	3.7714	2.5853	3.0755	3.7896	3.2131	2.6043	2.2903
H8	2.1431	1.1016	2.6992	2.1710	4.1412	3.3290	2.5148		1.7682	2.9863	2.4388	2.5269	2.5242	3.0853	4.7900	4.7413	4.3945	4.0656
H9	2.1387	1.1024	2.7848	2.1694	4.2044	2.5900	3.0544	1.7682		2.5393	3.1160	2.5071	3.0908	2.5343	4.8944	4.4342	4.7681	3.5054
H10	2.1498	2.7518	1.1020	4.2061	2.1689	2.7098	3.0627	2.9863	2.5393		1.7706	4.8669	4.7590	4.4711	2.5278	2.5224	3.0934	3.0473
H11	2.1494	2.7439	1.1024	4.1438	2.1634	3.3876	2.4819	2.4388	3.1160	1.7706		4.8227	4.3315	4.7286	2.4976	3.0907	2.5408	3.6411
H12	3.5083	2.1818	4.7182	1.0987	6.0397	3.9091	3.7714	2.5269	2.5071	4.8669	4.8227		1.7750	1.7791	6.8901	6.3111	6.2366	4.7922
H13	2.8436	2.1816	4.2280	1.1005	5.2789	3.3847	2.5853	2.5242	3.0908	4.7590	4.3315	1.7750		1.7761	6.2299	5.5990	5.1858	4.0319
H14	2.8057	2.1736	4.2566	1.0974	5.2925	2.6107	3.0755	3.0853	2.5343	4.4711	4.7286	1.7791	1.7761		6.2786	5.2993	5.4672	3.4129
H15	3.5168	4.7205	2.1834	6.0375	1.0985	4.0250	3.7896	4.7900	4.8944	2.5278	2.4976	6.8901	6.2299	6.2786		1.7647	1.7736	3.7122
H16	2.8673	4.2782	2.1888	5.3505	1.1007	2.7590	3.2131	4.7413	4.4342	2.5224	3.0907	6.3111	5.5990	5.2993	1.7647		1.7817	2.1998
H17	2.8258	4.2416	2.1857	5.2553	1.1010	3.3813	2.6043	4.3945	4.7681	3.0934	2.5408	6.2366	5.1858	5.4672	1.7736	1.7817		2.9159
H18	1.9640	3.2226	2.6528	3.7653	2.6770	0.9702	2.2903	4.0656	3.5054	3.0473	3.6411	4.7922	4.0319	3.4129	3.7122	2.1998	2.9159

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	113.609	C1	C2	H8	108.195
C1	C2	H9	107.806	C1	C3	C5	113.757
C1	C3	H10	108.248	C1	C3	H11	108.198
C1	O6	H18	107.599	C2	C1	C3	112.339
C2	C1	O6	106.695	C2	C1	H7	108.511
C2	C4	H12	111.241	C2	C4	H13	111.122
C2	C4	H14	110.669	C3	C1	O6	111.544
C3	C1	H7	108.457	C3	C5	H15	111.348
C3	C5	H16	111.635	C3	C5	H17	111.374
C4	C2	H8	110.223	C4	C2	H9	110.046
C5	C3	H10	109.988	C5	C3	H11	109.529
O6	C1	H7	109.217	H8	C2	H9	106.696
H10	C3	H11	106.877	H12	C4	H13	107.631
H12	C4	H14	108.217	H13	C4	H14	107.819
H15	C5	H16	106.721	H15	C5	H17	107.492
H16	C5	H17	108.042

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.128
2	C	-0.138
3	C	-0.129
4	C	-0.298
5	C	-0.319
6	O	-0.324
7	H	0.032
8	H	0.077
9	H	0.076
10	H	0.078
11	H	0.072
12	H	0.092
13	H	0.081
14	H	0.105
15	H	0.101
16	H	0.080
17	H	0.094
18	H	0.190

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

	x	y	z	Total
	1.086	-0.524	0.809	1.452
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.945	2.046	0.241
y	2.046	-39.825	1.247
z	0.241	1.247	-40.688

Traceless
	x	y	z
x	0.312	2.046	0.241
y	2.046	0.492	1.247
z	0.241	1.247	-0.803

Polar
3z²-r²	-1.607
x²-y²	-0.120
xy	2.046
xz	0.241
yz	1.247

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

	x	y	z
x	12.209	0.083	0.047
y	0.083	9.635	0.161
z	0.047	0.161	9.120

<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: PBEPBE/cc-pVTZ

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: PBEPBE/cc-pVTZ

States and conformations

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