CCCBDB calculation results Page

using model chemistry: wB97X-D/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 wB97X-D/CEP-121G

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/CEP-121G
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/CEP-121G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/CEP-121G

	hartrees
Energy at 0K	-38.887523
Energy at 298.15K	-38.890846
HF Energy	-38.887523
Nuclear repulsion energy	54.297541

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 wB97X-D/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	3740	3740	18.56	75.70	0.29	0.45
2	A	3147	3147	7.83	78.96	0.45	0.62
3	A	3043	3043	37.03	121.89	0.12	0.21
4	A	2278	2278	0.23	66.67	0.19	0.32
5	A	1516	1516	7.45	14.64	0.69	0.82
6	A	1421	1421	22.97	8.18	0.70	0.82
7	A	1360	1360	5.91	10.65	0.75	0.86
8	A	1222	1222	21.85	4.19	0.62	0.76
9	A	1060	1060	82.90	13.58	0.32	0.49
10	A	993	993	47.07	0.53	0.73	0.85
11	A	894	894	31.77	4.37	0.08	0.15
12	A	573	573	5.01	3.21	0.25	0.40
13	A	374	374	63.39	2.43	0.74	0.85
14	A	287	287	158.54	6.26	0.75	0.85
15	A	214	214	11.11	6.18	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11060.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11060.1 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 wB97X-D/CEP-121G

A	B	C
1.08433	0.15598	0.14128

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

Geometric Data calculated at wB97X-D/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.569	0.609	0.038
C2	0.838	0.115	-0.003
O3	-1.536	-0.457	-0.111
H4	-0.712	1.166	0.973
H5	-0.737	1.286	-0.801
H6	-1.463	-1.104	0.615
N7	1.942	-0.291	-0.016

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4914	1.4472	1.0977	1.0905	2.0165	2.6676
C2	1.4914		2.4442	2.1113	2.1179	2.6759	1.1764
O3	1.4472	2.4442		2.1184	2.0376	0.9750	3.4832
H4	1.0977	2.1113	2.1184		1.7780	2.4173	3.1845
H5	1.0905	2.1179	2.0376	1.7780		2.8707	3.2056
H6	2.0165	2.6759	0.9750	2.4173	2.8707		3.5567
N7	2.6676	1.1764	3.4832	3.1845	3.2056	3.5567

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.735	C1	O3	H6	111.222
C2	C1	O3	112.554	C2	C1	H4	108.311
C2	C1	H5	109.246	O3	C1	H4	111.968
O3	C1	H5	105.970	H4	C1	H5	108.691

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.205
2	C	-0.314
3	O	-0.455
4	H	0.196
5	H	0.222
6	H	0.358
7	N	0.199

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

	x	y	z	Total
	-2.153	1.337	1.673	3.037
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.353	1.276	-2.576
y	1.276	-20.330	-2.023
z	-2.576	-2.023	-21.894

Traceless
	x	y	z
x	-12.241	1.276	-2.576
y	1.276	7.294	-2.023
z	-2.576	-2.023	4.947

Polar
3z²-r²	9.895
x²-y²	-13.023
xy	1.276
xz	-2.576
yz	-2.023

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

	x	y	z
x	5.578	-0.448	-0.019
y	-0.448	3.737	-0.150
z	-0.019	-0.150	3.148

<r²> (average value of r²) Å²

<r²>	65.527
(<r²>)^1/2	8.095

	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: wB97X-D/CEP-121G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)