CCCBDB calculation results Page

using model chemistry: wB97X-D/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 wB97X-D/6-311G**

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-207.941773
Energy at 298.15K	-207.945177
HF Energy	-207.941773
Nuclear repulsion energy	102.531462

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/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	3911	3741	50.06	54.96	0.28	0.44
2	A	3129	2993	4.27	78.02	0.40	0.57
3	A	3037	2905	25.13	113.25	0.14	0.24
4	A	2395	2291	0.38	54.82	0.24	0.39
5	A	1495	1430	4.70	11.04	0.69	0.82
6	A	1429	1367	45.43	5.71	0.72	0.84
7	A	1388	1328	1.55	4.80	0.75	0.86
8	A	1239	1185	17.98	3.25	0.62	0.77
9	A	1119	1070	108.81	5.33	0.32	0.48
10	A	1000	956	20.54	0.49	0.51	0.67
11	A	906	866	17.30	1.95	0.12	0.22
12	A	594	568	2.01	1.95	0.28	0.43
13	A	398	381	60.70	1.20	0.73	0.85
14	A	315	301	98.28	4.43	0.75	0.86
15	A	219	209	9.86	4.38	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11286.2 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 10795.3 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 wB97X-D/6-311G**

A	B	C
1.13433	0.16209	0.14711

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	0.586	0.038
C2	0.825	0.114	-0.006
O3	-1.503	-0.451	-0.110
H4	-0.705	1.150	0.969
H5	-0.726	1.276	-0.793
H6	-1.398	-1.064	0.619
N7	1.905	-0.279	-0.014

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4744	1.4016	1.0972	1.0908	1.9347	2.6233
C2	1.4744		2.3971	2.0897	2.0914	2.5918	1.1492
O3	1.4016	2.3971		2.0890	2.0126	0.9585	3.4130
H4	1.0972	2.0897	2.0890		1.7668	2.3458	3.1341
H5	1.0908	2.0914	2.0126	1.7668		2.8141	3.1535
H6	1.9347	2.5918	0.9585	2.3458	2.8141		3.4531
N7	2.6233	1.1492	3.4130	3.1341	3.1535	3.4531

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.155	C1	O3	H6	108.662
C2	C1	O3	112.890	C2	C1	H4	107.805
C2	C1	H5	108.308	O3	C1	H4	112.878
O3	C1	H5	107.042	H4	C1	H5	107.712

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.031
2	C	0.009
3	O	-0.374
4	H	0.152
5	H	0.166
6	H	0.256
7	N	-0.240

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

	x	y	z	Total
	-2.441	1.171	1.367	3.033
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.768	1.199	-1.988
y	1.199	-20.444	-1.771
z	-1.988	-1.771	-21.629

Traceless
	x	y	z
x	-10.732	1.199	-1.988
y	1.199	6.255	-1.771
z	-1.988	-1.771	4.477

Polar
3z²-r²	8.954
x²-y²	-11.324
xy	1.199
xz	-1.988
yz	-1.771

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

	x	y	z
x	5.406	-0.465	-0.037
y	-0.465	3.669	-0.121
z	-0.037	-0.121	3.156

<r²> (average value of r²) Å²

<r²>	78.299
(<r²>)^1/2	8.849

	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/6-311G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)