CCCBDB calculation results Page

using model chemistry: B3PW91/3-21G

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 B3PW91/3-21G

Rotational Constants (cm^-1) from geometry optimized at B3PW91/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-206.719898
Energy at 298.15K	-206.723405
HF Energy	-206.719898
Nuclear repulsion energy	101.129950

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3518	3381	7.32
2	A	3126	3005	2.61
3	A	3025	2907	24.50
4	A	2348	2257	0.23
5	A	1539	1479	7.80
6	A	1414	1359	21.36
7	A	1396	1341	1.57
8	A	1269	1220	22.15
9	A	1022	983	22.57
10	A	987	948	68.45
11	A	900	865	23.90
12	A	612	588	2.30
13	A	464	446	40.90
14	A	346	333	139.35
15	A	232	223	6.09

Unscaled Zero Point Vibrational Energy (zpe) 11098.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 10667.4 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 B3PW91/3-21G

A	B	C
1.07874	0.15937	0.14409

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.554	0.605	0.038
C2	0.830	0.123	0.002
O3	-1.528	-0.459	-0.114
H4	-0.693	1.192	0.959
H5	-0.720	1.274	-0.811
H6	-1.424	-1.074	0.659
N7	1.915	-0.298	-0.019

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4656	1.4506	1.1011	1.0940	1.9900	2.6298
C2	1.4656		2.4315	2.0927	2.0945	2.6349	1.1645
O3	1.4506	2.4315		2.1391	2.0358	0.9934	3.4482
H4	1.1011	2.0927	2.1391		1.7722	2.3996	3.1598
H5	1.0940	2.0945	2.0358	1.7722		2.8586	3.1691
H6	1.9900	2.6349	0.9934	2.3996	2.8586		3.4940
N7	2.6298	1.1645	3.4482	3.1598	3.1691	3.4940

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.921	C1	O3	H6	107.547
C2	C1	O3	112.975	C2	C1	H4	108.403
C2	C1	H5	108.961	O3	C1	H4	113.204
O3	C1	H5	105.406	H4	C1	H5	107.667

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.235
2	C	0.332
3	O	-0.530
4	H	0.253
5	H	0.294
6	H	0.365
7	N	-0.478

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

	x	y	z	Total
	-2.059	1.142	1.513	2.798
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.522	1.240	-2.211
y	1.240	-20.293	-1.861
z	-2.211	-1.861	-21.479

Traceless
	x	y	z
x	-10.636	1.240	-2.211
y	1.240	6.207	-1.861
z	-2.211	-1.861	4.429

Polar
3z²-r²	8.857
x²-y²	-11.229
xy	1.240
xz	-2.211
yz	-1.861

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

	x	y	z
x	4.816	-0.368	-0.041
y	-0.368	3.201	-0.202
z	-0.041	-0.202	2.654

<r²> (average value of r²) Å²

<r²>	79.534
(<r²>)^1/2	8.918

	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: B3PW91/3-21G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)