CCCBDB calculation results Page

using model chemistry: mPW1PW91/TZVP

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 mPW1PW91/TZVP

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-207.975656
Energy at 298.15K	-207.979039
HF Energy	-207.975656
Nuclear repulsion energy	102.584652

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 mPW1PW91/TZVP

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	3872	3694	49.44	63.06	0.24	0.38
2	A	3131	2987	2.50	80.48	0.37	0.54
3	A	3044	2904	21.90	120.97	0.13	0.23
4	A	2393	2283	0.49	69.31	0.20	0.34
5	A	1486	1418	6.09	10.55	0.66	0.80
6	A	1421	1356	39.96	6.25	0.74	0.85
7	A	1379	1316	1.61	5.35	0.75	0.86
8	A	1227	1171	16.05	3.55	0.55	0.71
9	A	1102	1051	108.35	5.94	0.32	0.49
10	A	992	946	22.10	0.42	0.54	0.70
11	A	911	869	17.16	1.66	0.11	0.20
12	A	593	565	2.29	2.37	0.24	0.39
13	A	390	372	58.94	1.45	0.71	0.83
14	A	309	295	105.25	3.79	0.74	0.85
15	A	218	208	10.43	4.64	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11233.1 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 10716.4 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 mPW1PW91/TZVP

A	B	C
1.14611	0.16188	0.14709

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.564	0.583	0.038
C2	0.823	0.109	-0.006
O3	-1.508	-0.444	-0.110
H4	-0.695	1.146	0.970
H5	-0.718	1.277	-0.788
H6	-1.404	-1.071	0.610
N7	1.905	-0.279	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4671	1.4034	1.0960	1.0900	1.9415	2.6159
C2	1.4671		2.3986	2.0819	2.0863	2.5946	1.1490
O3	1.4034	2.3986		2.0871	2.0122	0.9604	3.4185
H4	1.0960	2.0819	2.0871		1.7629	2.3555	3.1241
H5	1.0900	2.0863	2.0122	1.7629		2.8180	3.1464
H6	1.9415	2.5946	0.9604	2.3555	2.8180		3.4589
N7	2.6159	1.1490	3.4185	3.1241	3.1464	3.4589

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.427	C1	O3	H6	109.001
C2	C1	O3	113.340	C2	C1	H4	107.750
C2	C1	H5	108.442	O3	C1	H4	112.662
O3	C1	H5	106.933	H4	C1	H5	107.490

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.108
2	C	-0.033
3	O	-0.353
4	H	0.150
5	H	0.163
6	H	0.281
7	N	-0.099

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

	x	y	z	Total
	-2.389	1.184	1.386	3.004
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.282	1.234	-2.026
y	1.234	-20.606	-1.820
z	-2.026	-1.820	-21.879

Traceless
	x	y	z
x	-11.039	1.234	-2.026
y	1.234	6.474	-1.820
z	-2.026	-1.820	4.565

Polar
3z²-r²	9.130
x²-y²	-11.676
xy	1.234
xz	-2.026
yz	-1.820

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

	x	y	z
x	5.860	-0.494	-0.036
y	-0.494	3.910	-0.080
z	-0.036	-0.080	3.383

<r²> (average value of r²) Å²

<r²>	78.484
(<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: mPW1PW91/TZVP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)