CCCBDB calculation results Page

using model chemistry: B97D3/6-311G*

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 B97D3/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-311G*

	hartrees
Energy at 0K	-207.877731
Energy at 298.15K	-207.881048
HF Energy	-207.877731
Nuclear repulsion energy	101.747184

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 B97D3/6-311G*

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	3688	3688	15.99	68.11	0.30	0.46
2	A	3053	3053	9.14	90.51	0.36	0.53
3	A	2946	2946	40.04	122.63	0.18	0.31
4	A	2274	2274	0.09	67.59	0.24	0.38
5	A	1466	1466	3.88	13.29	0.65	0.79
6	A	1405	1405	45.58	8.20	0.73	0.84
7	A	1354	1354	0.95	6.92	0.74	0.85
8	A	1213	1213	22.39	3.98	0.62	0.77
9	A	1029	1029	91.42	6.41	0.32	0.48
10	A	973	973	30.34	0.50	0.63	0.77
11	A	876	876	14.51	1.87	0.13	0.23
12	A	571	571	2.82	2.18	0.25	0.40
13	A	395	395	87.49	1.22	0.73	0.84
14	A	306	306	76.62	4.64	0.75	0.86
15	A	207	207	7.78	4.09	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10877.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10877.5 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 B97D3/6-311G*

A	B	C
1.10218	0.16056	0.14535

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

Geometric Data calculated at B97D3/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	0.594	0.038
C2	0.827	0.126	-0.008
O3	-1.511	-0.459	-0.110
H4	-0.714	1.161	0.974
H5	-0.747	1.283	-0.796
H6	-1.386	-1.080	0.623
N7	1.914	-0.287	-0.014

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4759	1.4195	1.1032	1.0956	1.9518	2.6376
C2	1.4759		2.4128	2.1007	2.1063	2.5983	1.1624
O3	1.4195	2.4128		2.1060	2.0223	0.9686	3.4308
H4	1.1032	2.1007	2.1060		1.7741	2.3662	3.1593
H5	1.0956	2.1063	2.0223	1.7741		2.8294	3.1866
H6	1.9518	2.5983	0.9686	2.3662	2.8294		3.4529
N7	2.6376	1.1624	3.4308	3.1593	3.1866	3.4529

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.254	C1	O3	H6	108.141
C2	C1	O3	112.866	C2	C1	H4	108.207
C2	C1	H5	109.093	O3	C1	H4	112.591
O3	C1	H5	106.329	H4	C1	H5	107.574

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.204
2	C	0.090
3	O	-0.511
4	H	0.229
5	H	0.250
6	H	0.388
7	N	-0.243

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

	x	y	z	Total
	-2.311	1.086	1.384	2.905
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.744	1.231	-1.995
y	1.231	-20.497	-1.834
z	-1.995	-1.834	-21.715

Traceless
	x	y	z
x	-10.639	1.231	-1.995
y	1.231	6.233	-1.834
z	-1.995	-1.834	4.406

Polar
3z²-r²	8.812
x²-y²	-11.247
xy	1.231
xz	-1.995
yz	-1.834

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

	x	y	z
x	5.724	-0.474	-0.035
y	-0.474	3.806	-0.129
z	-0.035	-0.129	3.203

<r²> (average value of r²) Å²

<r²>	79.080
(<r²>)^1/2	8.893

	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: B97D3/6-311G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)