CCCBDB calculation results Page

using model chemistry: mPW1PW91/3-21G

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 mPW1PW91/3-21G

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-206.743929
Energy at 298.15K	-206.747454
HF Energy	-206.743929
Nuclear repulsion energy	101.340098

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 mPW1PW91/3-21G

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	3554	3393	9.53	80.88	0.31	0.47
2	A	3146	3003	2.24	83.20	0.40	0.57
3	A	3048	2910	22.38	103.52	0.19	0.32
4	A	2371	2263	0.20	41.67	0.27	0.43
5	A	1548	1478	8.09	20.88	0.67	0.80
6	A	1421	1357	20.88	12.54	0.75	0.86
7	A	1404	1341	1.99	10.77	0.74	0.85
8	A	1277	1219	22.20	5.79	0.68	0.81
9	A	1036	989	31.08	7.33	0.34	0.51
10	A	995	950	61.32	1.26	0.71	0.83
11	A	908	867	24.83	1.89	0.09	0.16
12	A	618	590	2.28	2.25	0.29	0.45
13	A	467	445	39.49	1.78	0.73	0.84
14	A	348	332	143.93	8.13	0.75	0.85
15	A	234	224	6.24	4.11	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11187.4 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 10679.5 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 mPW1PW91/3-21G

A	B	C
1.08304	0.16004	0.14470

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.554	0.604	0.038
C2	0.828	0.122	0.002
O3	-1.524	-0.458	-0.114
H4	-0.694	1.189	0.958
H5	-0.719	1.273	-0.810
H6	-1.423	-1.073	0.657
N7	1.911	-0.297	-0.019

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4636	1.4467	1.0991	1.0924	1.9876	2.6252
C2	1.4636		2.4254	2.0897	2.0915	2.6315	1.1621
O3	1.4467	2.4254		2.1336	2.0321	0.9908	3.4405
H4	1.0991	2.0897	2.1336		1.7696	2.3957	3.1543
H5	1.0924	2.0915	2.0321	1.7696		2.8546	3.1635
H6	1.9876	2.6315	0.9908	2.3957	2.8546		3.4896
N7	2.6252	1.1621	3.4405	3.1543	3.1635	3.4896

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.003	C1	O3	H6	107.785
C2	C1	O3	112.893	C2	C1	H4	108.425
C2	C1	H5	108.963	O3	C1	H4	113.163
O3	C1	H5	105.474	H4	C1	H5	107.705

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.234
2	C	0.334
3	O	-0.539
4	H	0.257
5	H	0.298
6	H	0.368
7	N	-0.483

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

	x	y	z	Total
	-2.057	1.160	1.525	2.811
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.574	1.229	-2.228
y	1.229	-20.288	-1.864
z	-2.228	-1.864	-21.483

Traceless
	x	y	z
x	-10.689	1.229	-2.228
y	1.229	6.241	-1.864
z	-2.228	-1.864	4.448

Polar
3z²-r²	8.896
x²-y²	-11.286
xy	1.229
xz	-2.228
yz	-1.864

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

	x	y	z
x	4.763	-0.369	-0.041
y	-0.369	3.172	-0.200
z	-0.041	-0.200	2.632

<r²> (average value of r²) Å²

<r²>	79.283
(<r²>)^1/2	8.904

	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: mPW1PW91/3-21G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)