CCCBDB calculation results Page

using model chemistry: B2PLYP/Def2TZVPP

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/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/Def2TZVPP

	hartrees
Energy at 0K	-194.265568
Energy at 298.15K
HF Energy	-194.014699
Nuclear repulsion energy	132.846188

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/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/Def2TZVPP

A	B	C
0.48266	0.17093	0.14460

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

Geometric Data calculated at B2PLYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.538	-0.515	0.129
C2	-0.633	0.638	-0.292
C3	0.761	0.545	0.295
O4	1.385	-0.632	-0.217
H5	-2.528	-0.420	-0.316
H6	-1.660	-0.539	1.212
H7	-1.116	-1.468	-0.182
H8	-0.546	0.670	-1.379
H9	-1.068	1.590	0.020
H10	0.701	0.501	1.388
H11	1.341	1.432	0.024
H12	2.253	-0.718	0.180

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5252	2.5374	2.9453	1.0890	1.0908	1.0875	2.1591	2.1602	2.7630	3.4771	3.7968
C2	1.5252		1.5161	2.3859	2.1701	2.1684	2.1642	1.0912	1.0919	2.1500	2.1509	3.2242
C3	2.5374	1.5161		1.4270	3.4816	2.8066	2.7935	2.1283	2.1250	1.0954	1.0940	1.9581
O4	2.9453	2.3859	1.4270		3.9194	3.3647	2.6369	2.6032	3.3184	2.0804	2.0790	0.9589
H5	1.0890	2.1701	3.4816	3.9194		1.7612	1.7637	2.4989	2.5069	3.7653	4.3023	4.8157
H6	1.0908	2.1684	2.8066	3.3647	1.7612		1.7617	3.0686	2.5109	2.5859	3.7814	4.0507
H7	1.0875	2.1642	2.7935	2.6369	1.7637	1.7617		2.5163	3.0657	3.1057	3.8066	3.4704
H8	2.1591	1.0912	2.1283	2.6032	2.4989	3.0686	2.5163		1.7538	3.0403	2.4721	3.4926
H9	2.1602	1.0919	2.1250	3.3184	2.5069	2.5109	3.0657	1.7538		2.4877	2.4138	4.0479
H10	2.7630	2.1500	1.0954	2.0804	3.7653	2.5859	3.1057	3.0403	2.4877		1.7709	2.3139
H11	3.4771	2.1509	1.0940	2.0790	4.3023	3.7814	3.8066	2.4721	2.4138	1.7709		2.3414
H12	3.7968	3.2242	1.9581	0.9589	4.8157	4.0507	3.4704	3.4926	4.0479	2.3139	2.3414

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	113.088	C1	C2	H8	110.115
C1	C2	H9	110.159	C2	C1	H5	111.122
C2	C1	H6	110.875	C2	C1	H7	110.737
C2	C3	O4	108.289	C2	C3	H10	109.778
C2	C3	H11	109.941	C3	C2	H8	108.329
C3	C2	H9	108.028	C3	O4	H12	108.717
O4	C3	H10	110.443	O4	C3	H11	110.417
H5	C1	H6	107.789	H5	C1	H7	108.253
H6	C1	H7	107.939	H8	C2	H9	106.904
H10	C3	H11	107.973

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.250
2	C	-0.081
3	C	0.003
4	O	-0.354
5	H	0.081
6	H	0.065
7	H	0.097
8	H	0.064
9	H	0.051
10	H	0.064
11	H	0.076
12	H	0.183

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

	x	y	z	Total
	0.666	0.941	0.965	1.504
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.349	-0.187	1.983
y	-0.187	-27.547	-0.545
z	1.983	-0.545	-27.160

Traceless
	x	y	z
x	4.005	-0.187	1.983
y	-0.187	-2.292	-0.545
z	1.983	-0.545	-1.712

Polar
3z²-r²	-3.425
x²-y²	4.198
xy	-0.187
xz	1.983
yz	-0.545

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

	x	y	z
x	6.966	0.079	0.104
y	0.079	6.259	0.005
z	0.104	0.005	5.884

<r²> (average value of r²) Å²

<r²>	95.272
(<r²>)^1/2	9.761

	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/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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