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	-207.932210
Energy at 298.15K	-207.935619
HF Energy	-207.932210
Nuclear repulsion energy	102.496556

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	3872	3872	30.53	58.67	0.31	0.47
2	A	3140	3140	5.70	78.24	0.40	0.57
3	A	3044	3044	28.89	109.53	0.15	0.26
4	A	2394	2394	0.31	54.59	0.24	0.39
5	A	1508	1508	4.70	11.53	0.69	0.81
6	A	1441	1441	50.87	6.80	0.72	0.84
7	A	1400	1400	1.82	5.68	0.75	0.86
8	A	1249	1249	24.90	3.18	0.66	0.80
9	A	1121	1121	107.89	5.52	0.32	0.49
10	A	1004	1004	24.06	0.49	0.56	0.71
11	A	906	906	18.65	1.87	0.12	0.22
12	A	594	594	2.20	2.03	0.28	0.44
13	A	404	404	79.49	1.11	0.73	0.84
14	A	319	319	101.80	4.81	0.75	0.86
15	A	219	219	10.11	4.49	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11307.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11307.5 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
1.13611	0.16184	0.14696

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	0.826	0.113	-0.007
O3	-1.502	-0.450	-0.112
H4	-0.708	1.147	0.970
H5	-0.731	1.276	-0.791
H6	-1.417	-1.061	0.624
N7	1.906	-0.279	-0.014

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4753	1.4010	1.0971	1.0905	1.9418	2.6243
C2	1.4753		2.3975	2.0922	2.0958	2.6090	1.1493
O3	1.4010	2.3975		2.0862	2.0086	0.9595	3.4142
H4	1.0971	2.0922	2.0862		1.7665	2.3447	3.1365
H5	1.0905	2.0958	2.0086	1.7665		2.8163	3.1588
H6	1.9418	2.6090	0.9595	2.3447	2.8163		3.4734
N7	2.6243	1.1493	3.4142	3.1365	3.1588	3.4734

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.167	C1	O3	H6	109.269
C2	C1	O3	112.900	C2	C1	H4	107.941
C2	C1	H5	108.610	O3	C1	H4	112.695
O3	C1	H5	106.793	H4	C1	H5	107.714

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.226
2	C	0.081
3	O	-0.534
4	H	0.247
5	H	0.268
6	H	0.405
7	N	-0.241

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

	x	y	z	Total
	-2.414	1.139	1.473	3.049
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.904	1.271	-2.184
y	1.271	-20.463	-1.876
z	-2.184	-1.876	-21.637

Traceless
	x	y	z
x	-10.854	1.271	-2.184
y	1.271	6.307	-1.876
z	-2.184	-1.876	4.547

Polar
3z²-r²	9.094
x²-y²	-11.441
xy	1.271
xz	-2.184
yz	-1.876

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

	x	y	z
x	5.333	-0.456	-0.036
y	-0.456	3.620	-0.126
z	-0.036	-0.126	3.111

<r²> (average value of r²) Å²

<r²>	78.427
(<r²>)^1/2	8.856

	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)