CCCBDB calculation results Page

using model chemistry: B3PW91/6-31+G**

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 B3PW91/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-207.886726
Energy at 298.15K	-207.890061
HF Energy	-207.886726
Nuclear repulsion energy	102.011470

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3855	3702	50.07
2	A	3129	3004	2.32
3	A	3039	2918	22.74
4	A	2364	2270	0.56
5	A	1482	1422	5.14
6	A	1406	1350	40.92
7	A	1362	1307	1.75
8	A	1214	1165	16.77
9	A	1097	1053	114.66
10	A	982	943	23.64
11	A	903	867	16.29
12	A	581	558	2.50
13	A	383	368	59.82
14	A	302	290	109.76
15	A	213	204	10.06

Unscaled Zero Point Vibrational Energy (zpe) 11155.3 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 10710.2 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 B3PW91/6-31+G**

A	B	C
1.13423	0.16013	0.14550

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	0.587	0.038
C2	0.825	0.111	-0.006
O3	-1.513	-0.448	-0.111
H4	-0.708	1.151	0.972
H5	-0.729	1.278	-0.794
H6	-1.415	-1.077	0.615
N7	1.918	-0.279	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4742	1.4083	1.0993	1.0936	1.9531	2.6349
C2	1.4742		2.4061	2.0941	2.0974	2.6100	1.1609
O3	1.4083	2.4061		2.0923	2.0152	0.9648	3.4369
H4	1.0993	2.0941	2.0923		1.7705	2.3645	3.1485
H5	1.0936	2.0974	2.0152	1.7705		2.8284	3.1686
H6	1.9531	2.6100	0.9648	2.3645	2.8284		3.4848
N7	2.6349	1.1609	3.4369	3.1485	3.1686	3.4848

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.542	C1	O3	H6	109.346
C2	C1	O3	113.153	C2	C1	H4	108.032
C2	C1	H5	108.625	O3	C1	H4	112.517
O3	C1	H5	106.634	H4	C1	H5	107.682

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.114
2	C	0.287
3	O	-0.466
4	H	0.189
5	H	0.208
6	H	0.360
7	N	-0.465

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

	x	y	z	Total
	-2.396	1.227	1.423	3.045
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.595	1.169	-2.091
y	1.169	-20.717	-1.894
z	-2.091	-1.894	-22.054

Traceless
	x	y	z
x	-11.209	1.169	-2.091
y	1.169	6.607	-1.894
z	-2.091	-1.894	4.602

Polar
3z²-r²	9.204
x²-y²	-11.877
xy	1.169
xz	-2.091
yz	-1.894

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

	x	y	z
x	6.189	-0.513	-0.048
y	-0.513	4.060	-0.034
z	-0.048	-0.034	3.515

<r²> (average value of r²) Å²

<r²>	79.300
(<r²>)^1/2	8.905

	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: B3PW91/6-31+G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)