CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-272.709590
Energy at 298.15K	-272.722711
Nuclear repulsion energy	243.602202

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'	3721	3696	16.46
2	A'	3033	3012	36.07
3	A'	2960	2940	78.99
4	A'	2959	2938	20.34
5	A'	2948	2928	16.55
6	A'	2931	2911	13.25
7	A'	2886	2866	57.29
8	A'	1473	1463	3.01
9	A'	1459	1449	6.06
10	A'	1449	1439	0.97
11	A'	1438	1428	0.49
12	A'	1434	1424	0.05
13	A'	1401	1391	4.67
14	A'	1359	1349	3.13
15	A'	1346	1337	0.13
16	A'	1308	1299	10.39
17	A'	1251	1243	22.30
18	A'	1198	1190	17.94
19	A'	1093	1085	3.36
20	A'	1054	1047	0.10
21	A'	1031	1024	69.72
22	A'	1015	1008	25.39
23	A'	981	974	13.92
24	A'	877	871	4.52
25	A'	480	476	11.44
26	A'	352	350	0.05
27	A'	303	300	4.05
28	A'	129	128	1.23
29	A"	3024	3003	59.03
30	A"	3002	2981	57.28
31	A"	2980	2960	7.51
32	A"	2954	2934	2.27
33	A"	2910	2890	46.84
34	A"	1448	1438	7.36
35	A"	1288	1279	0.48
36	A"	1277	1268	0.89
37	A"	1252	1243	0.06
38	A"	1193	1185	0.14
39	A"	1146	1138	0.66
40	A"	958	951	0.93
41	A"	834	828	0.03
42	A"	751	745	0.10
43	A"	716	711	4.24
44	A"	259	257	100.25
45	A"	239	237	1.08
46	A"	144	143	1.37
47	A"	97	96	3.50
48	A"	71	71	0.94

Unscaled Zero Point Vibrational Energy (zpe) 35203.6 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 34960.7 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-pVTZ

A	B	C
0.52493	0.03785	0.03651

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.297	-2.818	0.000
H2	2.195	-3.185	0.000
C3	1.408	-1.390	0.000
H4	1.961	-1.035	0.892
H5	1.961	-1.035	-0.892
C6	0.006	-0.804	0.000
H7	-0.532	-1.184	-0.883
H8	-0.532	-1.184	0.883
C9	0.000	0.726	0.000
H10	0.552	1.098	0.881
H11	0.552	1.098	-0.881
C12	-1.408	1.327	0.000
H13	-1.959	0.957	0.880
H14	-1.959	0.957	-0.880
C15	-1.408	2.856	0.000
H16	-0.891	3.253	0.887
H17	-0.891	3.253	-0.887
H18	-2.429	3.262	0.000

Atom - Atom Distances (Å)

	O1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
O1		0.9698	1.4317	2.1007	2.1007	2.3919	2.6067	2.6067	3.7732	4.0818	4.0818	4.9495	5.0618	5.0618	6.2856	6.5141	6.5141	7.1305
H2	0.9698		1.9590	2.3387	2.3387	3.2337	3.4955	3.4955	4.4840	4.6704	4.6704	5.7737	5.9311	5.9311	7.0335	7.1943	7.1943	7.9332
C3	1.4317	1.9590		1.1076	1.1076	1.5197	2.1422	2.1422	2.5418	2.7748	2.7748	3.9136	4.1978	4.1978	5.0955	5.2573	5.2573	6.0306
H4	2.1007	2.3387	1.1076		1.7842	2.1608	3.0641	2.4977	2.7823	2.5563	3.1111	4.2101	4.3968	4.7405	5.2237	5.1505	5.4490	6.2074
H5	2.1007	2.3387	1.1076	1.7842		2.1608	2.4977	3.0641	2.7823	3.1111	2.5563	4.2101	4.7405	4.3968	5.2237	5.4490	5.1505	6.2074
C6	2.3919	3.2337	1.5197	2.1608	2.1608		1.1021	1.1021	1.5295	2.1655	2.1655	2.5578	2.7814	2.7814	3.9238	4.2490	4.2490	4.7393
H7	2.6067	3.4955	2.1422	3.0641	2.4977	1.1021		1.7658	2.1704	3.0813	2.5263	2.8026	3.1187	2.5726	4.2275	4.7910	4.4522	4.9136
H8	2.6067	3.4955	2.1422	2.4977	3.0641	1.1021	1.7658		2.1704	2.5263	3.0813	2.8026	2.5726	3.1187	4.2275	4.4522	4.7910	4.9136
C9	3.7732	4.4840	2.5418	2.7823	2.7823	1.5295	2.1704	2.1704		1.1042	1.1042	1.5309	2.1599	2.1599	2.5537	2.8232	2.8232	3.5117
H10	4.0818	4.6704	2.7748	2.5563	3.1111	2.1655	3.0813	2.5263	1.1042		1.7623	2.1607	2.5146	3.0700	2.7765	2.5942	3.1394	3.7875
H11	4.0818	4.6704	2.7748	3.1111	2.5563	2.1655	2.5263	3.0813	1.1042	1.7623		2.1607	3.0700	2.5146	2.7765	3.1394	2.5942	3.7875
C12	4.9495	5.7737	3.9136	4.2101	4.2101	2.5578	2.8026	2.8026	1.5309	2.1607	2.1607		1.1027	1.1027	1.5288	2.1822	2.1822	2.1874
H13	5.0618	5.9311	4.1978	4.3968	4.7405	2.7814	3.1187	2.5726	2.1599	2.5146	3.0700	1.1027		1.7601	2.1649	2.5328	3.0881	2.5118
H14	5.0618	5.9311	4.1978	4.7405	4.3968	2.7814	2.5726	3.1187	2.1599	3.0700	2.5146	1.1027	1.7601		2.1649	3.0881	2.5328	2.5118
C15	6.2856	7.0335	5.0955	5.2237	5.2237	3.9238	4.2275	4.2275	2.5537	2.7765	2.7765	1.5288	2.1649	2.1649		1.1004	1.1004	1.0989
H16	6.5141	7.1943	5.2573	5.1505	5.4490	4.2490	4.7910	4.4522	2.8232	2.5942	3.1394	2.1822	2.5328	3.0881	1.1004		1.7736	1.7752
H17	6.5141	7.1943	5.2573	5.4490	5.1505	4.2490	4.4522	4.7910	2.8232	3.1394	2.5942	2.1822	3.0881	2.5328	1.1004	1.7736		1.7752
H18	7.1305	7.9332	6.0306	6.2074	6.2074	4.7393	4.9136	4.9136	3.5117	3.7875	3.7875	2.1874	2.5118	2.5118	1.0989	1.7752	1.7752

picture of 1-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	110.992	O1	C3	H5	110.992
O1	C3	C6	108.235	H2	O1	C3	107.767
C3	C6	H7	108.537	C3	C6	H8	108.537
C3	C6	C9	112.936	H4	C3	H5	107.300
H4	C3	C6	109.657	H5	C3	C6	109.657
C6	C9	H10	109.558	C6	C9	H11	109.558
C6	C9	C12	113.391	H7	C6	H8	106.474
H7	C6	C9	110.067	H8	C6	C9	110.067
C9	C12	H13	109.115	C9	C12	H14	109.115
C9	C12	C15	113.152	H10	C9	H11	105.882
H10	C9	C12	109.088	H11	C9	C12	109.088
C12	C15	H16	111.155	C12	C15	H17	111.155
C12	C15	H18	111.655	H13	C12	H14	105.897
H13	C12	C15	109.651	H14	C12	C15	109.651
H16	C15	H17	107.397	H16	C15	H18	107.639
H17	C15	H18	107.639

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.304
2	H	0.186
3	C	0.014
4	H	0.043
5	H	0.043
6	C	-0.138
7	H	0.082
8	H	0.082
9	C	-0.143
10	H	0.070
11	H	0.070
12	C	-0.141
13	H	0.079
14	H	0.079
15	C	-0.294
16	H	0.089
17	H	0.089
18	H	0.096

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

	x	y	z	Total
	1.157	0.663	0.000	1.334
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.634	-3.843	0.000
y	-3.843	-43.474	0.000
z	0.000	0.000	-40.088

Traceless
	x	y	z
x	6.147	-3.843	0.000
y	-3.843	-5.613	0.000
z	0.000	0.000	-0.534

Polar
3z²-r²	-1.068
x²-y²	7.840
xy	-3.843
xz	0.000
yz	0.000

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

	x	y	z
x	10.445	-1.411	0.000
y	-1.411	11.845	0.000
z	0.000	0.000	8.818

<r²> (average value of r²) Å²

<r²>	303.436
(<r²>)^1/2	17.419

All results from a given calculation for C₅H₁₂O (1-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 (1-Pentanol)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₂O (1-Pentanol)