CCCBDB calculation results Page

using model chemistry: M06-2X/aug-cc-pVTZ

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 M06-2X/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at M06-2X/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/aug-cc-pVTZ

	hartrees
Energy at 0K	-207.961290
Energy at 298.15K	-207.964671
HF Energy	-207.961290
Nuclear repulsion energy	102.619976

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 M06-2X/aug-cc-pVTZ

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	3874	3703	66.84	60.93	0.17	0.29
2	A	3138	2999	1.21	68.61	0.38	0.55
3	A	3069	2933	14.86	115.16	0.09	0.17
4	A	2418	2311	0.49	75.91	0.13	0.23
5	A	1497	1431	3.97	7.01	0.64	0.78
6	A	1417	1354	43.45	2.40	0.75	0.85
7	A	1372	1311	4.26	2.57	0.57	0.73
8	A	1232	1177	15.31	2.74	0.30	0.46
9	A	1127	1077	110.93	5.60	0.26	0.42
10	A	995	951	21.99	0.58	0.19	0.31
11	A	908	868	15.24	3.46	0.06	0.11
12	A	596	569	0.88	1.80	0.14	0.24
13	A	383	366	30.14	0.72	0.75	0.85
14	A	307	293	111.47	1.57	0.75	0.86
15	A	216	207	13.76	2.60	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 11274.2 cm^-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 10774.7 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 M06-2X/aug-cc-pVTZ

A	B	C
1.13232	0.16261	0.14739

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

Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	0.590	0.039
C2	0.824	0.111	-0.006
O3	-1.502	-0.449	-0.108
H4	-0.706	1.145	0.970
H5	-0.726	1.278	-0.790
H6	-1.380	-1.094	0.594
N7	1.901	-0.278	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4746	1.4031	1.0927	1.0881	1.9493	2.6197
C2	1.4746		2.3947	2.0885	2.0919	2.5830	1.1454
O3	1.4031	2.3947		2.0821	2.0126	0.9610	3.4089
H4	1.0927	2.0885	2.0821		1.7647	2.3681	3.1290
H5	1.0881	2.0919	2.0126	1.7647		2.8232	3.1498
H6	1.9493	2.5830	0.9610	2.3681	2.8232		3.4359
N7	2.6197	1.1454	3.4089	3.1290	3.1498	3.4359

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.388	C1	O3	H6	109.665
C2	C1	O3	112.619	C2	C1	H4	107.959
C2	C1	H5	108.489	O3	C1	H4	112.478
O3	C1	H5	107.098	H4	C1	H5	108.039

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.202
2	C	0.271
3	O	-0.540
4	H	0.294
5	H	0.382
6	H	0.251
7	N	-0.456

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

	x	y	z	Total
	-2.474	1.207	1.269	3.031
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.300	1.126	-1.842
y	1.126	-20.776	-1.756
z	-1.842	-1.756	-22.135

Traceless
	x	y	z
x	-10.845	1.126	-1.842
y	1.126	6.441	-1.756
z	-1.842	-1.756	4.404

Polar
3z²-r²	8.807
x²-y²	-11.524
xy	1.126
xz	-1.842
yz	-1.756

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

	x	y	z
x	6.311	-0.355	-0.041
y	-0.355	4.568	-0.052
z	-0.041	-0.052	4.063

<r²> (average value of r²) Å²

<r²>	78.440
(<r²>)^1/2	8.857

	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: M06-2X/aug-cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)