CCCBDB calculation results Page

using model chemistry: TPSSh/6-31G**

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/6-31G**

Rotational Constants (cm^-1) from geometry optimized at TPSSh/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/6-31G**

	hartrees
Energy at 0K	-207.961785
Energy at 298.15K	-207.965131
HF Energy	-207.961785
Nuclear repulsion energy	101.763639

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/6-31G**

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	3782	3626	28.03	70.43	0.28	0.43
2	A	3119	2990	6.32	87.55	0.41	0.58
3	A	3023	2898	30.55	117.60	0.16	0.28
4	A	2338	2241	0.10	54.62	0.27	0.42
5	A	1505	1442	1.83	16.27	0.65	0.79
6	A	1417	1358	44.58	8.71	0.74	0.85
7	A	1376	1319	1.42	7.88	0.73	0.85
8	A	1221	1170	18.84	4.78	0.60	0.75
9	A	1073	1028	95.67	6.42	0.29	0.45
10	A	986	945	28.73	0.63	0.53	0.69
11	A	893	857	17.05	2.15	0.17	0.29
12	A	577	553	2.70	1.80	0.30	0.46
13	A	398	382	71.28	1.28	0.72	0.84
14	A	309	296	81.89	5.52	0.75	0.86
15	A	210	201	7.50	4.50	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11112.3 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 10653.4 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/6-31G**

A	B	C
1.10489	0.16048	0.14537

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

Geometric Data calculated at TPSSh/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.575	0.594	0.038
C2	0.826	0.124	-0.007
O3	-1.508	-0.461	-0.112
H4	-0.718	1.159	0.970
H5	-0.745	1.278	-0.797
H6	-1.397	-1.066	0.637
N7	1.917	-0.285	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4789	1.4156	1.0993	1.0929	1.9463	2.6430
C2	1.4789		2.4083	2.1000	2.1034	2.6022	1.1647
O3	1.4156	2.4083		2.1022	2.0185	0.9692	3.4303
H4	1.0993	2.1000	2.1022		1.7715	2.3503	3.1618
H5	1.0929	2.1034	2.0185	1.7715		2.8240	3.1840
H6	1.9463	2.6022	0.9692	2.3503	2.8240		3.4661
N7	2.6430	1.1647	3.4303	3.1618	3.1840	3.4661

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.580	C1	O3	H6	107.935
C2	C1	O3	112.596	C2	C1	H4	108.178
C2	C1	H5	108.819	O3	C1	H4	112.814
O3	C1	H5	106.446	H4	C1	H5	107.816

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.024
2	C	0.335
3	O	-0.518
4	H	0.161
5	H	0.188
6	H	0.332
7	N	-0.475

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

	x	y	z	Total
	-2.397	1.140	1.355	2.979
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	5.442	-0.473	-0.039
y	-0.473	3.577	-0.147
z	-0.039	-0.147	3.044

<r²> (average value of r²) Å²

<r²>	78.869
(<r²>)^1/2	8.881

	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/6-31G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)