CCCBDB calculation results Page

using model chemistry: TPSSh/TZVP

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 TPSSh/TZVP

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

Geometric Data calculated at TPSSh/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/TZVP

	hartrees
Energy at 0K	-208.037112
Energy at 298.15K	-208.040452
HF Energy	-208.037112
Nuclear repulsion energy	102.025722

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 TPSSh/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3779	3641	37.42	68.32	0.24	0.38
2	A	3108	2995	3.58	84.75	0.37	0.54
3	A	3018	2908	25.23	125.28	0.14	0.24
4	A	2334	2249	0.12	71.96	0.20	0.34
5	A	1492	1438	3.86	11.30	0.65	0.79
6	A	1414	1363	39.27	6.87	0.74	0.85
7	A	1366	1317	1.30	5.83	0.75	0.86
8	A	1216	1171	17.85	3.61	0.55	0.71
9	A	1050	1012	94.22	7.35	0.31	0.47
10	A	985	949	30.71	0.41	0.69	0.81
11	A	891	859	17.54	1.81	0.11	0.20
12	A	578	557	2.63	2.48	0.22	0.36
13	A	385	371	65.92	1.27	0.71	0.83
14	A	304	293	91.87	4.07	0.74	0.85
15	A	212	205	8.92	4.57	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11065.2 cm^-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 10663.6 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 TPSSh/TZVP

A	B	C
1.12004	0.16080	0.14580

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

Geometric Data calculated at TPSSh/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.566	0.593	0.039
C2	0.826	0.115	-0.007
O3	-1.514	-0.451	-0.110
H4	-0.703	1.152	0.972
H5	-0.730	1.278	-0.794
H6	-1.393	-1.082	0.613
N7	1.911	-0.283	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4726	1.4183	1.0969	1.0907	1.9543	2.6278
C2	1.4726		2.4102	2.0907	2.0961	2.5967	1.1556
O3	1.4183	2.4102		2.0975	2.0189	0.9668	3.4305
H4	1.0969	2.0907	2.0975		1.7709	2.3654	3.1410
H5	1.0907	2.0961	2.0189	1.7709		2.8268	3.1651
H6	1.9543	2.5967	0.9668	2.3654	2.8268		3.4569
N7	2.6278	1.1556	3.4305	3.1410	3.1651	3.4569

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.180	C1	O3	H6	108.565
C2	C1	O3	112.956	C2	C1	H4	108.017
C2	C1	H5	108.807	O3	C1	H4	112.384
O3	C1	H5	106.425	H4	C1	H5	108.098

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.079
2	C	-0.031
3	O	-0.359
4	H	0.139
5	H	0.152
6	H	0.278
7	N	-0.100

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

	x	y	z	Total
	-2.346	1.201	1.360	2.966
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	6.047	-0.498	-0.034
y	-0.498	4.005	-0.085
z	-0.034	-0.085	3.441

<r²> (average value of r²) Å²

<r²>	79.060
(<r²>)^1/2	8.892

	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 HOCH2CN (cyanomethanol)

using model chemistry: TPSSh/TZVP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)