CCCBDB calculation results Page

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at B2PLYP/daug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/daug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/daug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/daug-cc-pVTZ

	hartrees
Energy at 0K	-194.266789
Energy at 298.15K
HF Energy	-194.010406
Nuclear repulsion energy	132.746267

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 B2PLYP/daug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/daug-cc-pVTZ

A	B	C
0.48238	0.17055	0.14432

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

Geometric Data calculated at B2PLYP/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.539	-0.516	0.129
C2	-0.634	0.638	-0.293
C3	0.761	0.546	0.296
O4	1.387	-0.633	-0.216
H5	-2.531	-0.416	-0.312
H6	-1.657	-0.542	1.213
H7	-1.122	-1.469	-0.186
H8	-0.547	0.668	-1.380
H9	-1.068	1.590	0.018
H10	0.703	0.501	1.388
H11	1.341	1.432	0.022
H12	2.260	-0.715	0.176

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5256	2.5388	2.9492	1.0892	1.0910	1.0877	2.1594	2.1607	2.7653	3.4787	3.8049
C2	1.5256		1.5161	2.3884	2.1696	2.1690	2.1655	1.0914	1.0921	2.1518	2.1518	3.2285
C3	2.5388	1.5161		1.4299	3.4822	2.8056	2.7999	2.1289	2.1238	1.0952	1.0937	1.9630
O4	2.9492	2.3884	1.4299		3.9249	3.3645	2.6453	2.6055	3.3204	2.0805	2.0791	0.9603
H5	1.0892	2.1696	3.4822	3.9249		1.7617	1.7636	2.5001	2.5041	3.7662	4.3028	4.8245
H6	1.0910	2.1690	2.8056	3.3645	1.7617		1.7621	3.0694	2.5136	2.5859	3.7819	4.0559
H7	1.0877	2.1655	2.7999	2.6453	1.7636	1.7621		2.5153	3.0669	3.1130	3.8117	3.4840
H8	2.1594	1.0914	2.1289	2.6055	2.5001	3.0694	2.5153		1.7542	3.0420	2.4727	3.4949
H9	2.1607	1.0921	2.1238	3.3204	2.5041	2.5136	3.0669	1.7542		2.4896	2.4143	4.0516
H10	2.7653	2.1518	1.0952	2.0805	3.7662	2.5859	3.1130	3.0420	2.4896		1.7722	2.3182
H11	3.4787	2.1518	1.0937	2.0791	4.3028	3.7819	3.8117	2.4727	2.4143	1.7722		2.3407
H12	3.8049	3.2285	1.9630	0.9603	4.8245	4.0559	3.4840	3.4949	4.0516	2.3182	2.3407

picture of 1-Propanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.159	C1	C2	H8	110.101
C1	C2	H9	110.158	C2	C1	H5	111.041
C2	C1	H6	110.892	C2	C1	H7	110.807
C2	C3	O4	108.297	C2	C3	H10	109.929
C2	C3	H11	110.017	C3	C2	H8	108.361
C3	C2	H9	107.928	C3	O4	H12	108.840
O4	C3	H10	110.252	O4	C3	H11	110.233
H5	C1	H6	107.809	H5	C1	H7	108.214
H6	C1	H7	107.951	H8	C2	H9	106.910
H10	C3	H11	108.115

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.285
2	C	-0.191
3	C	-0.486
4	O	-0.729
5	H	0.295
6	H	0.404
7	H	0.289
8	H	0.355
9	H	0.401
10	H	0.513
11	H	0.417
12	H	0.017

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

	x	y	z	Total
	0.591	1.001	0.970	1.514
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.526	-0.084	2.015
y	-0.084	-27.697	-0.548
z	2.015	-0.548	-27.265

Traceless
	x	y	z
x	3.954	-0.084	2.015
y	-0.084	-2.301	-0.548
z	2.015	-0.548	-1.653

Polar
3z²-r²	-3.307
x²-y²	4.170
xy	-0.084
xz	2.015
yz	-0.548

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

	x	y	z
x	7.329	0.076	0.064
y	0.076	6.647	-0.007
z	0.064	-0.007	6.225

<r²> (average value of r²) Å²

<r²>	95.504
(<r²>)^1/2	9.773

	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 C3H7OH (1-Propanol)

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇OH (1-Propanol)