CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-272.622006
Energy at 298.15K	-272.635163
Nuclear repulsion energy	257.056449

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3672	3651	12.19
2	A	3071	3053	18.51
3	A	3053	3035	23.73
4	A	3047	3029	39.05
5	A	3035	3017	47.05
6	A	3009	2991	23.03
7	A	3001	2984	0.87
8	A	2971	2953	31.12
9	A	2963	2946	50.16
10	A	2959	2942	28.97
11	A	2957	2940	3.29
12	A	2850	2833	59.29
13	A	1433	1425	5.80
14	A	1431	1423	5.43
15	A	1420	1412	8.05
16	A	1415	1407	5.03
17	A	1402	1394	2.86
18	A	1391	1383	2.58
19	A	1380	1372	6.78
20	A	1345	1338	0.90
21	A	1335	1327	3.33
22	A	1333	1325	11.80
23	A	1304	1296	0.18
24	A	1276	1269	15.01
25	A	1250	1243	4.62
26	A	1231	1224	9.88
27	A	1207	1200	19.52
28	A	1130	1124	22.27
29	A	1110	1104	4.32
30	A	1066	1060	3.70
31	A	1050	1044	19.06
32	A	1004	998	1.58
33	A	992	986	2.90
34	A	944	938	52.55
35	A	916	910	10.85
36	A	836	831	4.17
37	A	756	752	1.64
38	A	744	740	0.31
39	A	479	476	2.69
40	A	465	462	6.31
41	A	386	384	1.74
42	A	304	302	5.33
43	A	270	268	71.60
44	A	233	232	25.41
45	A	214	213	4.93
46	A	185	183	0.22
47	A	107	106	2.16
48	A	91	91	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35009.7 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 34806.7 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 PBEPBE/cc-pVDZ

A	B	C
0.24562	0.06261	0.05446

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.020	0.217
C2	-1.284	-0.686	-0.248
C3	1.266	-0.722	-0.215
C4	-2.565	-0.016	0.253
C5	2.558	-0.032	0.232
O6	-0.055	1.347	-0.332
H7	-0.023	0.071	1.339
H8	-1.241	-1.744	0.087
H9	-1.274	-0.704	-1.360
H10	1.253	-0.817	-1.323
H11	1.231	-1.755	0.197
H12	-3.469	-0.517	-0.146
H13	-2.628	-0.044	1.362
H14	-2.589	1.047	-0.057
H15	3.455	-0.594	-0.094
H16	2.642	0.987	-0.203
H17	2.608	0.064	1.338
H18	0.682	1.844	0.072

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5302	1.5373	2.5573	2.5668	1.4367	1.1223	2.1561	2.1480	2.1599	2.1649	3.5210	2.8590	2.7910	3.5318	2.8527	2.8465	1.9558
C2	1.5302		2.5506	1.5301	3.9262	2.3768	2.1633	1.1113	1.1125	2.7584	2.7685	2.1940	2.1927	2.1775	4.7427	4.2679	4.2688	3.2199
C3	1.5373	2.5506		3.9241	1.5309	2.4580	2.1688	2.7237	2.7864	1.1121	1.1121	4.7402	4.2554	4.2450	2.1963	2.1943	2.1975	2.6479
C4	2.5573	1.5301	3.9241		5.1231	2.9159	2.7660	2.1841	2.1779	4.2077	4.1756	1.1083	1.1106	1.1074	6.0584	5.3230	5.2863	3.7469
C5	2.5668	3.9262	1.5309	5.1231		3.0077	2.8095	4.1686	4.2031	2.1762	2.1745	6.0582	5.3071	5.2669	1.1081	1.1110	1.1111	2.6581
O6	1.4367	2.3768	2.4580	2.9159	3.0077		2.1019	3.3373	2.5979	2.7162	3.3991	3.8946	3.3796	2.5669	4.0183	2.7244	3.3947	0.9764
H7	1.1223	2.1633	2.1688	2.7660	2.8095	2.1019		2.5191	3.0739	3.0821	2.4915	3.7988	2.6077	3.0802	3.8200	3.2119	2.6306	2.2901
H8	2.1561	1.1113	2.7237	2.1841	4.1686	3.3373	2.5191		1.7828	3.0105	2.4735	2.5549	2.5379	3.1034	4.8380	4.7559	4.4321	4.0712
H9	2.1480	1.1125	2.7864	2.1779	4.2031	2.5979	3.0739	1.7828		2.5297	3.1310	2.5152	3.1107	2.5480	4.8970	4.4198	4.7892	3.5169
H10	2.1599	2.7584	1.1121	4.2077	2.1762	2.7162	3.0821	3.0105	2.5297		1.7859	4.8756	4.7816	4.4543	2.5318	2.5376	3.1130	3.0588
H11	2.1649	2.7685	1.1121	4.1756	2.1745	3.3991	2.4915	2.4735	3.1310	1.7859		4.8721	4.3784	4.7440	2.5261	3.1093	2.5505	3.6428
H12	3.5210	2.1940	4.7402	1.1083	6.0582	3.8946	3.7988	2.5549	2.5152	4.8756	4.8721		1.7909	1.7969	6.9252	6.2942	6.2827	4.7811
H13	2.8590	2.1927	4.2554	1.1106	5.3071	3.3796	2.6077	2.5379	3.1107	4.7816	4.3784	1.7909		1.7900	6.2791	5.5932	5.2368	4.0229
H14	2.7910	2.1775	4.2450	1.1074	5.2669	2.5669	3.0802	3.1034	2.5480	4.4543	4.7440	1.7969	1.7900		6.2636	5.2342	5.4703	3.3697
H15	3.5318	4.7427	2.1963	6.0584	1.1081	4.0183	3.8200	4.8380	4.8970	2.5318	2.5261	6.9252	6.2791	6.2636		1.7808	1.7893	3.6967
H16	2.8527	4.2679	2.1943	5.3230	1.1110	2.7244	3.2119	4.7559	4.4198	2.5376	3.1093	6.2942	5.5932	5.2342	1.7808		1.7960	2.1574
H17	2.8465	4.2688	2.1975	5.2863	1.1111	3.3947	2.6306	4.4321	4.7892	3.1130	2.5505	6.2827	5.2368	5.4703	1.7893	1.7960		2.9122
H18	1.9558	3.2199	2.6479	3.7469	2.6581	0.9764	2.2901	4.0712	3.5169	3.0588	3.6428	4.7811	4.0229	3.3697	3.6967	2.1574	2.9122

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	113.366	C1	C2	H8	108.376
C1	C2	H9	107.693	C1	C3	C5	113.561
C1	C3	H10	108.152	C1	C3	H11	108.531
C1	O6	H18	106.736	C2	C1	C3	112.507
C2	C1	O6	106.436	C2	C1	H7	108.308
C2	C4	H12	111.518	C2	C4	H13	111.274
C2	C4	H14	110.268	C3	C1	O6	111.436
C3	C1	H7	108.256	C3	C5	H15	111.658
C3	C5	H16	111.320	C3	C5	H17	111.571
C4	C2	H8	110.557	C4	C2	H9	109.999
C5	C3	H10	109.834	C5	C3	H11	109.706
O6	C1	H7	109.841	H8	C2	H9	106.582
H10	C3	H11	106.824	H12	C4	H13	107.631
H12	C4	H14	108.388	H13	C4	H14	107.616
H15	C5	H16	106.738	H15	C5	H17	107.468
H16	C5	H17	107.845

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.015
2	C	-0.029
3	C	-0.024
4	C	-0.043
5	C	-0.068
6	O	-0.232
7	H	-0.008
8	H	0.014
9	H	0.023
10	H	0.022
11	H	0.015
12	H	0.023
13	H	0.024
14	H	0.042
15	H	0.035
16	H	0.023
17	H	0.032
18	H	0.136

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

	x	y	z	Total
	1.076	-0.351	0.784	1.376
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.541	1.989	0.215
y	1.989	-39.225	1.229
z	0.215	1.229	-40.316

Traceless
	x	y	z
x	0.230	1.989	0.215
y	1.989	0.703	1.229
z	0.215	1.229	-0.933

Polar
3z²-r²	-1.866
x²-y²	-0.315
xy	1.989
xz	0.215
yz	1.229

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

	x	y	z
x	11.253	0.123	0.059
y	0.123	8.877	0.140
z	0.059	0.140	8.424

<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-pVDZ

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-pVDZ

States and conformations

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