CCCBDB calculation results Page

using model chemistry: B3PW91/6-311G*

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 B3PW91/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-207.920347
Energy at 298.15K	-207.923738
HF Energy	-207.920347
Nuclear repulsion energy	102.387254

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3810	3668	26.83
2	A	3120	3003	5.36
3	A	3024	2911	29.69
4	A	2364	2276	0.37
5	A	1493	1437	5.14
6	A	1428	1375	47.41
7	A	1385	1333	1.37
8	A	1237	1191	23.88
9	A	1098	1057	103.52
10	A	992	955	23.73
11	A	906	872	16.25
12	A	590	568	2.34
13	A	403	388	77.28
14	A	316	304	98.55
15	A	217	209	9.27

Unscaled Zero Point Vibrational Energy (zpe) 11190.8 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 10773.4 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 B3PW91/6-311G*

A	B	C
1.13213	0.16174	0.14679

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.568	0.586	0.038
C2	0.824	0.116	-0.007
O3	-1.505	-0.450	-0.111
H4	-0.707	1.151	0.970
H5	-0.732	1.277	-0.791
H6	-1.408	-1.068	0.621
N7	1.907	-0.281	-0.014

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4704	1.4050	1.0987	1.0919	1.9446	2.6230
C2	1.4704		2.3993	2.0908	2.0946	2.6034	1.1530
O3	1.4050	2.3993		2.0905	2.0110	0.9626	3.4175
H4	1.0987	2.0908	2.0905		1.7656	2.3538	3.1390
H5	1.0919	2.0946	2.0110	1.7656		2.8198	3.1617
H6	1.9446	2.6034	0.9626	2.3538	2.8198		3.4657
N7	2.6230	1.1530	3.4175	3.1390	3.1617	3.4657

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.013	C1	O3	H6	109.002
C2	C1	O3	113.096	C2	C1	H4	108.074
C2	C1	H5	108.768	O3	C1	H4	112.656
O3	C1	H5	106.626	H4	C1	H5	107.410

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.230
2	C	0.110
3	O	-0.532
4	H	0.248
5	H	0.269
6	H	0.403
7	N	-0.269

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

	x	y	z	Total
	-2.378	1.108	1.442	2.994
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.843	1.279	-2.119
y	1.279	-20.444	-1.860
z	-2.119	-1.860	-21.661

Traceless
	x	y	z
x	-10.790	1.279	-2.119
y	1.279	6.308	-1.860
z	-2.119	-1.860	4.482

Polar
3z²-r²	8.964
x²-y²	-11.398
xy	1.279
xz	-2.119
yz	-1.860

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

	x	y	z
x	5.459	-0.457	-0.037
y	-0.457	3.665	-0.127
z	-0.037	-0.127	3.119

<r²> (average value of r²) Å²

<r²>	78.476
(<r²>)^1/2	8.859

	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: B3PW91/6-311G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)