CCCBDB calculation results Page

using model chemistry: wB97X-D/CEP-121G*

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/CEP-121G*

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/CEP-121G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/CEP-121G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/CEP-121G*

	hartrees
Energy at 0K	-38.960565
Energy at 298.15K	-38.963889
HF Energy	-38.960565
Nuclear repulsion energy	54.898256

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/CEP-121G*

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	3857	3857	29.03	63.10	0.29	0.45
2	A	3146	3146	9.02	83.68	0.40	0.58
3	A	3055	3055	35.02	122.18	0.14	0.24
4	A	2342	2342	0.68	64.87	0.19	0.32
5	A	1508	1508	3.43	11.46	0.68	0.81
6	A	1430	1430	58.26	6.69	0.72	0.84
7	A	1383	1383	2.27	6.19	0.75	0.86
8	A	1233	1233	21.77	3.37	0.62	0.77
9	A	1110	1110	111.77	8.02	0.31	0.47
10	A	994	994	24.35	0.36	0.56	0.72
11	A	886	886	22.77	2.53	0.12	0.22
12	A	576	576	3.08	2.46	0.26	0.41
13	A	380	380	64.48	1.48	0.74	0.85
14	A	297	297	106.97	4.38	0.75	0.85
15	A	211	211	12.40	4.77	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11204.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11204.7 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/CEP-121G*

A	B	C
1.11824	0.15881	0.14418

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

Geometric Data calculated at wB97X-D/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.579	0.594	0.039
C2	0.834	0.111	-0.008
O3	-1.518	-0.454	-0.111
H4	-0.710	1.148	0.977
H5	-0.735	1.285	-0.792
H6	-1.406	-1.075	0.621
N7	1.924	-0.279	-0.014

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4938	1.4149	1.0984	1.0922	1.9505	2.6517
C2	1.4938		2.4214	2.1049	2.1104	2.6110	1.1582
O3	1.4149	2.4214		2.0990	2.0256	0.9659	3.4482
H4	1.0984	2.1049	2.0990		1.7753	2.3561	3.1561
H5	1.0922	2.1104	2.0256	1.7753		2.8309	3.1820
H6	1.9505	2.6110	0.9659	2.3561	2.8309		3.4817
N7	2.6517	1.1582	3.4482	3.1561	3.1820	3.4817

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.257	C1	O3	H6	108.544
C2	C1	O3	112.675	C2	C1	H4	107.612
C2	C1	H5	108.395	O3	C1	H4	112.652
O3	C1	H5	107.084	H4	C1	H5	108.272

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.147
2	C	-0.152
3	O	-0.532
4	H	0.201
5	H	0.220
6	H	0.422
7	N	-0.013

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

	x	y	z	Total
	-2.411	1.195	1.446	3.055
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.997	1.127	-2.101
y	1.127	-20.343	-1.901
z	-2.101	-1.901	-21.625

Traceless
	x	y	z
x	-11.013	1.127	-2.101
y	1.127	6.468	-1.901
z	-2.101	-1.901	4.545

Polar
3z²-r²	9.090
x²-y²	-11.654
xy	1.127
xz	-2.101
yz	-1.901

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

	x	y	z
x	5.617	-0.470	-0.025
y	-0.470	3.810	-0.113
z	-0.025	-0.113	3.309

<r²> (average value of r²) Å²

<r²>	64.146
(<r²>)^1/2	8.009

	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/CEP-121G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)