CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-272.995930
Energy at 298.15K	-273.009234
HF Energy	-272.995930
Nuclear repulsion energy	244.980844

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3914	3737	29.77
2	A'	3133	2992	38.60
3	A'	3063	2925	47.22
4	A'	3054	2916	34.71
5	A'	3050	2913	28.26
6	A'	3032	2896	20.74
7	A'	2996	2861	54.22
8	A'	1539	1470	4.50
9	A'	1520	1452	9.77
10	A'	1512	1444	0.48
11	A'	1503	1436	0.90
12	A'	1501	1433	0.11
13	A'	1469	1403	6.87
14	A'	1424	1360	4.28
15	A'	1419	1355	0.41
16	A'	1368	1306	7.06
17	A'	1303	1245	27.75
18	A'	1249	1193	25.78
19	A'	1139	1088	4.07
20	A'	1092	1043	96.00
21	A'	1088	1039	0.28
22	A'	1053	1006	3.37
23	A'	1018	972	12.31
24	A'	912	871	3.70
25	A'	506	483	12.43
26	A'	371	354	0.10
27	A'	320	306	5.09
28	A'	136	129	1.66
29	A"	3126	2985	73.41
30	A"	3113	2972	47.68
31	A"	3088	2949	11.21
32	A"	3062	2924	4.46
33	A"	3029	2892	45.85
34	A"	1505	1437	9.00
35	A"	1342	1282	1.00
36	A"	1331	1271	0.71
37	A"	1310	1251	0.00
38	A"	1248	1192	0.42
39	A"	1200	1146	0.94
40	A"	1001	956	1.10
41	A"	878	839	0.01
42	A"	791	755	0.25
43	A"	750	716	2.96
44	A"	254	242	120.90
45	A"	238	227	4.01
46	A"	151	144	1.81
47	A"	81	77	7.34
48	A"	72	68	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36625.7 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 34977.5 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 wB97X-D/TZVP

A	B	C
0.53125	0.03824	0.03689

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.300	-2.804	0.000
H2	2.183	-3.174	0.000
C3	1.401	-1.386	0.000
H4	1.948	-1.039	0.886
H5	1.948	-1.039	-0.886
C6	0.003	-0.801	0.000
H7	-0.529	-1.176	-0.878
H8	-0.529	-1.176	0.878
C9	0.000	0.724	0.000
H10	0.545	1.092	0.877
H11	0.545	1.092	-0.877
C12	-1.404	1.321	0.000
H13	-1.949	0.954	0.875
H14	-1.949	0.954	-0.875
C15	-1.403	2.846	0.000
H16	-0.889	3.236	0.882
H17	-0.889	3.236	-0.882
H18	-2.417	3.248	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		0.9582	1.4210	2.0788	2.0788	2.3857	2.6010	2.6010	3.7594	4.0639	4.0639	4.9320	5.0437	5.0437	6.2623	6.4845	6.4845	7.1018
H2	0.9582		1.9509	2.3234	2.3234	3.2222	3.4814	3.4814	4.4675	4.6529	4.6529	5.7510	5.9059	5.9059	7.0066	7.1627	7.1627	7.8995
C3	1.4210	1.9509		1.0981	1.0981	1.5156	2.1312	2.1312	2.5332	2.7649	2.7649	3.8989	4.1794	4.1794	5.0766	5.2337	5.2337	6.0048
H4	2.0788	2.3234	1.0981		1.7730	2.1507	3.0448	2.4811	2.7730	2.5516	3.1015	4.1947	4.3772	4.7185	5.2062	5.1311	5.4273	6.1823
H5	2.0788	2.3234	1.0981	1.7730		2.1507	2.4811	3.0448	2.7730	3.1015	2.5516	4.1947	4.7185	4.3772	5.2062	5.4273	5.1311	6.1823
C6	2.3857	3.2222	1.5156	2.1507	2.1507		1.0935	1.0935	1.5248	2.1552	2.1552	2.5464	2.7672	2.7672	3.9082	4.2275	4.2275	4.7171
H7	2.6010	3.4814	2.1312	3.0448	2.4811	1.0935		1.7569	2.1588	3.0621	2.5092	2.7878	3.1030	2.5597	4.2079	4.7638	4.4266	4.8893
H8	2.6010	3.4814	2.1312	2.4811	3.0448	1.0935	1.7569		2.1588	2.5092	3.0621	2.7878	2.5597	3.1030	4.2079	4.4266	4.7638	4.8893
C9	3.7594	4.4675	2.5332	2.7730	2.7730	1.5248	2.1588	2.1588		1.0959	1.0959	1.5260	2.1488	2.1488	2.5434	2.8071	2.8071	3.4948
H10	4.0639	4.6529	2.7649	2.5516	3.1015	2.1552	3.0621	2.5092	1.0959		1.7534	2.1496	2.4976	3.0509	2.7634	2.5795	3.1220	3.7670
H11	4.0639	4.6529	2.7649	3.1015	2.5516	2.1552	2.5092	3.0621	1.0959	1.7534		2.1496	3.0509	2.4976	2.7634	3.1220	2.5795	3.7670
C12	4.9320	5.7510	3.8989	4.1947	4.1947	2.5464	2.7878	2.7878	1.5260	2.1496	2.1496		1.0943	1.0943	1.5247	2.1705	2.1705	2.1768
H13	5.0437	5.9059	4.1794	4.3772	4.7185	2.7672	3.1030	2.5597	2.1488	2.4976	3.0509	1.0943		1.7510	2.1548	2.5161	3.0691	2.4994
H14	5.0437	5.9059	4.1794	4.7185	4.3772	2.7672	2.5597	3.1030	2.1488	3.0509	2.4976	1.0943	1.7510		2.1548	3.0691	2.5161	2.4994
C15	6.2623	7.0066	5.0766	5.2062	5.2062	3.9082	4.2079	4.2079	2.5434	2.7634	2.7634	1.5247	2.1548	2.1548		1.0927	1.0927	1.0915
H16	6.4845	7.1627	5.2337	5.1311	5.4273	4.2275	4.7638	4.4266	2.8071	2.5795	3.1220	2.1705	2.5161	3.0691	1.0927		1.7641	1.7644
H17	6.4845	7.1627	5.2337	5.4273	5.1311	4.2275	4.4266	4.7638	2.8071	3.1220	2.5795	2.1705	3.0691	2.5161	1.0927	1.7641		1.7644
H18	7.1018	7.8995	6.0048	6.1823	6.1823	4.7171	4.8893	4.8893	3.4948	3.7670	3.7670	2.1768	2.4994	2.4994	1.0915	1.7644	1.7644

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	110.567	O1	C3	H5	110.567
O1	C3	C6	108.619	H2	O1	C3	108.600
C3	C6	H7	108.457	C3	C6	H8	108.457
C3	C6	C9	112.855	H4	C3	H5	107.662
H4	C3	C6	109.709	H5	C3	C6	109.709
C6	C9	H10	109.560	C6	C9	H11	109.560
C6	C9	C12	113.158	H7	C6	H8	106.906
H7	C6	C9	109.987	H8	C6	C9	109.987
C9	C12	H13	109.070	C9	C12	H14	109.070
C9	C12	C15	112.966	H10	C9	H11	106.255
H10	C9	C12	109.036	H11	C9	C12	109.036
C12	C15	H16	110.970	C12	C15	H17	110.970
C12	C15	H18	111.552	H13	C12	H14	106.261
H13	C12	C15	109.626	H14	C12	C15	109.626
H16	C15	H17	107.649	H16	C15	H18	107.765
H17	C15	H18	107.765

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.370
2	H	0.269
3	C	-0.124
4	H	0.092
5	H	0.092
6	C	-0.171
7	H	0.115
8	H	0.115
9	C	-0.238
10	H	0.102
11	H	0.102
12	C	-0.192
13	H	0.109
14	H	0.109
15	C	-0.360
16	H	0.111
17	H	0.111
18	H	0.128

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

	x	y	z	Total
	1.319	0.851	0.000	1.570
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.718	-4.217	0.000
y	-4.217	-43.897	0.000
z	0.000	0.000	-39.696

Traceless
	x	y	z
x	7.078	-4.217	0.000
y	-4.217	-6.690	0.000
z	0.000	0.000	-0.388

Polar
3z²-r²	-0.776
x²-y²	9.179
xy	-4.217
xz	0.000
yz	0.000

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

	x	y	z
x	9.627	-1.041	0.000
y	-1.041	10.723	0.000
z	0.000	0.000	8.514

<r²> (average value of r²) Å²

<r²>	300.311
(<r²>)^1/2	17.329

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

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

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