CCCBDB calculation results Page

using model chemistry: M06-2X/6-311G**

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/6-311G**

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/6-311G**

	hartrees
Energy at 0K	-207.932188
Energy at 298.15K	-207.935618
HF Energy	-207.932188
Nuclear repulsion energy	102.543187

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/6-311G**

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	3893	3893	58.16	56.25	0.28	0.44
2	A	3144	3144	2.28	74.35	0.42	0.59
3	A	3065	3065	17.91	108.96	0.13	0.23
4	A	2425	2425	0.25	52.18	0.23	0.38
5	A	1499	1499	4.06	10.18	0.71	0.83
6	A	1426	1426	46.14	5.16	0.73	0.84
7	A	1384	1384	2.09	4.61	0.75	0.86
8	A	1236	1236	17.54	3.02	0.61	0.76
9	A	1131	1131	108.24	5.45	0.31	0.48
10	A	999	999	20.58	0.53	0.45	0.62
11	A	911	911	18.83	2.26	0.13	0.24
12	A	598	598	2.01	1.96	0.27	0.43
13	A	404	404	71.93	1.11	0.73	0.85
14	A	326	326	88.17	4.69	0.75	0.86
15	A	220	220	9.49	4.44	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11330.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11330.4 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/6-311G**

A	B	C
1.12563	0.16258	0.14736

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

Geometric Data calculated at M06-2X/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.590	0.038
C2	0.824	0.115	-0.006
O3	-1.500	-0.454	-0.110
H4	-0.709	1.148	0.970
H5	-0.729	1.277	-0.793
H6	-1.383	-1.072	0.616
N7	1.902	-0.279	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4762	1.4037	1.0950	1.0896	1.9370	2.6235
C2	1.4762		2.3944	2.0908	2.0936	2.5816	1.1476
O3	1.4037	2.3944		2.0877	2.0138	0.9609	3.4074
H4	1.0950	2.0908	2.0877		1.7683	2.3468	3.1342
H5	1.0896	2.0936	2.0138	1.7683		2.8161	3.1546
H6	1.9370	2.5816	0.9609	2.3468	2.8161		3.4373
N7	2.6235	1.1476	3.4074	3.1342	3.1546	3.4373

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.177	C1	O3	H6	108.554
C2	C1	O3	112.464	C2	C1	H4	107.889
C2	C1	H5	108.422	O3	C1	H4	112.761
O3	C1	H5	107.066	H4	C1	H5	108.078

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.015
2	C	0.052
3	O	-0.391
4	H	0.170
5	H	0.182
6	H	0.267
7	N	-0.266

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

	x	y	z	Total
	-2.360	1.183	1.369	2.974
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.836	1.098	-1.965
y	1.098	-20.566	-1.773
z	-1.965	-1.773	-21.792

Traceless
	x	y	z
x	-10.657	1.098	-1.965
y	1.098	6.248	-1.773
z	-1.965	-1.773	4.410

Polar
3z²-r²	8.819
x²-y²	-11.270
xy	1.098
xz	-1.965
yz	-1.773

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

	x	y	z
x	5.366	-0.455	-0.039
y	-0.455	3.649	-0.132
z	-0.039	-0.132	3.125

<r²> (average value of r²) Å²

<r²>	78.265
(<r²>)^1/2	8.847

	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/6-311G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)