CCCBDB calculation results Page

using model chemistry: B3LYP/CEP-121G

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 B3LYP/CEP-121G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-121G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-121G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-38.887640
Energy at 298.15K	-38.890944
HF Energy	-38.887640
Nuclear repulsion energy	54.029041

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 B3LYP/CEP-121G

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	3650	3557	16.57	83.89	0.28	0.44
2	A	3118	3039	6.49	84.06	0.42	0.60
3	A	3015	2938	33.71	129.12	0.12	0.22
4	A	2235	2178	0.14	69.19	0.19	0.33
5	A	1498	1460	6.55	15.29	0.68	0.81
6	A	1403	1367	23.46	9.59	0.71	0.83
7	A	1342	1308	5.30	10.42	0.75	0.86
8	A	1205	1175	23.02	4.07	0.62	0.77
9	A	1010	984	45.20	10.81	0.32	0.48
10	A	976	952	76.05	1.40	0.51	0.68
11	A	878	855	30.37	4.18	0.08	0.14
12	A	559	545	5.71	3.33	0.23	0.37
13	A	375	366	94.50	1.82	0.72	0.84
14	A	299	291	116.13	6.81	0.75	0.86
15	A	210	205	7.71	5.57	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10887.1 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 10609.5 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 B3LYP/CEP-121G

A	B	C
1.06939	0.15467	0.13998

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.567	0.614	0.038
C2	0.841	0.119	-0.003
O3	-1.546	-0.460	-0.111
H4	-0.713	1.173	0.974
H5	-0.741	1.288	-0.804
H6	-1.459	-1.111	0.619
N7	1.949	-0.295	-0.016

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4933	1.4607	1.0996	1.0927	2.0269	2.6761
C2	1.4933		2.4580	2.1170	2.1241	2.6809	1.1830
O3	1.4607	2.4580		2.1302	2.0456	0.9814	3.4999
H4	1.0996	2.1170	2.1302		1.7817	2.4291	3.1974
H5	1.0927	2.1241	2.0456	1.7817		2.8801	3.2195
H6	2.0269	2.6809	0.9814	2.4291	2.8801		3.5613
N7	2.6761	1.1830	3.4999	3.1974	3.2195	3.5613

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.539	C1	O3	H6	110.654
C2	C1	O3	112.621	C2	C1	H4	108.511
C2	C1	H5	109.472	O3	C1	H4	111.834
O3	C1	H5	105.573	H4	C1	H5	108.727

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.201
2	C	-0.346
3	O	-0.437
4	H	0.182
5	H	0.210
6	H	0.347
7	N	0.245

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

	x	y	z	Total
	-2.109	1.321	1.626	2.972
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.442	1.260	-2.489
y	1.260	-20.546	-1.992
z	-2.489	-1.992	-22.094

Traceless
	x	y	z
x	-12.122	1.260	-2.489
y	1.260	7.222	-1.992
z	-2.489	-1.992	4.899

Polar
3z²-r²	9.799
x²-y²	-12.896
xy	1.260
xz	-2.489
yz	-1.992

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

	x	y	z
x	5.764	-0.425	-0.020
y	-0.425	3.821	-0.160
z	-0.020	-0.160	3.198

<r²> (average value of r²) Å²

<r²>	66.070
(<r²>)^1/2	8.128

	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: B3LYP/CEP-121G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)