CCCBDB calculation results Page

using model chemistry: M06-2X/6-31G(2df,p)

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/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/6-31G(2df,p)

	hartrees
Energy at 0K	-207.886933
Energy at 298.15K	-207.890352
HF Energy	-207.886933
Nuclear repulsion energy	102.538088

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/6-31G(2df,p)

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	3889	3704	55.87	55.56	0.26	0.42
2	A	3136	2986	3.49	75.56	0.44	0.61
3	A	3057	2911	20.17	103.83	0.14	0.24
4	A	2429	2313	0.29	48.91	0.22	0.36
5	A	1492	1421	2.90	11.89	0.68	0.81
6	A	1420	1353	49.30	5.51	0.75	0.86
7	A	1382	1316	2.44	4.93	0.70	0.82
8	A	1231	1173	11.11	4.71	0.55	0.71
9	A	1142	1087	105.54	4.33	0.30	0.46
10	A	996	948	20.33	0.54	0.35	0.51
11	A	909	866	15.42	2.70	0.14	0.25
12	A	599	570	0.90	1.62	0.26	0.41
13	A	403	384	41.35	1.01	0.73	0.85
14	A	322	306	99.04	3.21	0.75	0.86
15	A	222	211	11.09	3.51	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11313.8 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 10775.3 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/6-31G(2df,p)

A	B	C
1.13436	0.16220	0.14717

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

Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.575	0.586	0.038
C2	0.823	0.111	-0.006
O3	-1.501	-0.451	-0.110
H4	-0.710	1.151	0.969
H5	-0.731	1.278	-0.792
H6	-1.381	-1.074	0.612
N7	1.906	-0.276	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4770	1.3987	1.0971	1.0920	1.9335	2.6265
C2	1.4770		2.3933	2.0928	2.0963	2.5780	1.1497
O3	1.3987	2.3933		2.0872	2.0125	0.9609	3.4122
H4	1.0971	2.0928	2.0872		1.7663	2.3516	3.1374
H5	1.0920	2.0963	2.0125	1.7663		2.8161	3.1573
H6	1.9335	2.5780	0.9609	2.3516	2.8161		3.4399
N7	2.6265	1.1497	3.4122	3.1374	3.1573	3.4399

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.479	C1	O3	H6	108.625
C2	C1	O3	112.633	C2	C1	H4	107.870
C2	C1	H5	108.443	O3	C1	H4	112.946
O3	C1	H5	107.166	H4	C1	H5	107.586

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.141
2	C	0.173
3	O	-0.455
4	H	0.161
5	H	0.186
6	H	0.331
7	N	-0.255

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

	x	y	z	Total
	-2.428	1.059	1.253	2.930
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.037	1.165	-1.778
y	1.165	-20.302	-1.706
z	-1.778	-1.706	-21.477

Traceless
	x	y	z
x	-10.147	1.165	-1.778
y	1.165	5.954	-1.706
z	-1.778	-1.706	4.192

Polar
3z²-r²	8.385
x²-y²	-10.734
xy	1.165
xz	-1.778
yz	-1.706

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

	x	y	z
x	5.374	-0.426	-0.050
y	-0.426	3.765	-0.114
z	-0.050	-0.114	3.299

<r²> (average value of r²) Å²

<r²>	78.049
(<r²>)^1/2	8.835

	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/6-31G(2df,p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)