CCCBDB calculation results Page

using model chemistry: wB97X-D/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 wB97X-D/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-31G(2df,p)

	hartrees
Energy at 0K	-207.899245
Energy at 298.15K	-207.902645
HF Energy	-207.899245
Nuclear repulsion energy	102.456668

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/6-31G(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	3914	3914	47.78	53.91	0.26	0.42
2	A	3124	3124	4.32	74.35	0.42	0.59
3	A	3033	3033	23.70	102.99	0.14	0.25
4	A	2391	2391	0.45	51.36	0.23	0.38
5	A	1492	1492	3.60	11.40	0.66	0.80
6	A	1427	1427	47.77	5.54	0.75	0.85
7	A	1388	1388	2.26	4.85	0.70	0.83
8	A	1237	1237	13.29	4.30	0.57	0.72
9	A	1127	1127	103.23	4.59	0.28	0.44
10	A	999	999	20.93	0.48	0.42	0.60
11	A	903	903	14.47	2.30	0.12	0.22
12	A	594	594	0.92	1.62	0.26	0.41
13	A	400	400	38.29	1.07	0.73	0.85
14	A	313	313	102.06	3.16	0.75	0.86
15	A	222	222	11.49	3.59	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11281.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11281.0 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/6-31G(2df,p)

A	B	C
1.13955	0.16158	0.14677

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

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	0.584	0.038
C2	0.824	0.111	-0.006
O3	-1.504	-0.450	-0.110
H4	-0.709	1.151	0.969
H5	-0.730	1.277	-0.793
H6	-1.398	-1.064	0.618
N7	1.909	-0.276	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4765	1.3986	1.0987	1.0929	1.9320	2.6284
C2	1.4765		2.3966	2.0934	2.0961	2.5896	1.1522
O3	1.3986	2.3966		2.0885	2.0117	0.9587	3.4188
H4	1.0987	2.0934	2.0885		1.7667	2.3468	3.1399
H5	1.0929	2.0961	2.0117	1.7667		2.8139	3.1593
H6	1.9320	2.5896	0.9587	2.3468	2.8139		3.4581
N7	2.6284	1.1522	3.4188	3.1399	3.1593	3.4581

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.467	C1	O3	H6	108.652
C2	C1	O3	112.912	C2	C1	H4	107.858
C2	C1	H5	108.407	O3	C1	H4	112.954
O3	C1	H5	107.056	H4	C1	H5	107.433

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.182
2	C	0.223
3	O	-0.422
4	H	0.167
5	H	0.192
6	H	0.324
7	N	-0.301

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

	x	y	z	Total
	-2.524	1.089	1.265	3.026
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.088	1.228	-1.822
y	1.228	-20.216	-1.707
z	-1.822	-1.707	-21.313

Traceless
	x	y	z
x	-10.323	1.228	-1.822
y	1.228	5.984	-1.707
z	-1.822	-1.707	4.340

Polar
3z²-r²	8.679
x²-y²	-10.871
xy	1.228
xz	-1.822
yz	-1.707

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

	x	y	z
x	5.443	-0.432	-0.047
y	-0.432	3.761	-0.107
z	-0.047	-0.107	3.294

<r²> (average value of r²) Å²

<r²>	78.185
(<r²>)^1/2	8.842

	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/6-31G(2df,p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)