CCCBDB calculation results Page

using model chemistry: M06-2X/Def2TZVPP

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/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at M06-2X/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/Def2TZVPP

	hartrees
Energy at 0K	-207.962545
Energy at 298.15K	-207.965929
HF Energy	-207.962545
Nuclear repulsion energy	102.630242

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/Def2TZVPP

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	3883	3883	65.06	59.42	0.22	0.35
2	A	3139	3139	1.67	70.89	0.40	0.57
3	A	3067	3067	16.22	114.83	0.10	0.18
4	A	2421	2421	0.39	62.99	0.18	0.31
5	A	1498	1498	3.56	8.01	0.66	0.79
6	A	1420	1420	45.58	3.26	0.75	0.86
7	A	1377	1377	3.60	3.19	0.73	0.84
8	A	1234	1234	14.26	2.70	0.44	0.61
9	A	1130	1130	111.39	5.16	0.30	0.46
10	A	997	997	22.00	0.52	0.28	0.44
11	A	909	909	16.07	2.75	0.09	0.17
12	A	597	597	1.13	1.94	0.20	0.33
13	A	386	386	36.48	1.09	0.73	0.84
14	A	311	311	109.50	2.59	0.74	0.85
15	A	218	218	12.42	3.50	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11293.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11293.4 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 M06-2X/Def2TZVPP

A	B	C
1.13435	0.16253	0.14738

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

Geometric Data calculated at M06-2X/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	0.589	0.039
C2	0.824	0.111	-0.007
O3	-1.502	-0.449	-0.108
H4	-0.705	1.145	0.970
H5	-0.725	1.278	-0.789
H6	-1.384	-1.089	0.598
N7	1.902	-0.277	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4752	1.4019	1.0931	1.0885	1.9464	2.6203
C2	1.4752		2.3945	2.0887	2.0920	2.5844	1.1454
O3	1.4019	2.3945		2.0825	2.0123	0.9606	3.4093
H4	1.0931	2.0887	2.0825		1.7647	2.3638	3.1289
H5	1.0885	2.0920	2.0123	1.7647		2.8216	3.1497
H6	1.9464	2.5844	0.9606	2.3638	2.8216		3.4394
N7	2.6203	1.1454	3.4093	3.1289	3.1497	3.4394

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.400	C1	O3	H6	109.537
C2	C1	O3	112.644	C2	C1	H4	107.904
C2	C1	H5	108.437	O3	C1	H4	112.575
O3	C1	H5	107.138	H4	C1	H5	107.977

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.025
2	C	-0.221
3	O	-0.340
4	H	0.143
5	H	0.140
6	H	0.225
7	N	0.028

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

	x	y	z	Total
	-2.469	1.167	1.287	3.020
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.044	1.160	-1.857
y	1.160	-20.698	-1.749
z	-1.857	-1.749	-22.047

Traceless
	x	y	z
x	-10.672	1.160	-1.857
y	1.160	6.348	-1.749
z	-1.857	-1.749	4.324

Polar
3z²-r²	8.648
x²-y²	-11.347
xy	1.160
xz	-1.857
yz	-1.749

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

	x	y	z
x	5.969	-0.421	-0.031
y	-0.421	4.168	-0.082
z	-0.031	-0.082	3.662

<r²> (average value of r²) Å²

<r²>	78.361
(<r²>)^1/2	8.852

	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/Def2TZVPP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)