CCCBDB calculation results Page

using model chemistry: PBE1PBE/6-31G

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 PBE1PBE/6-31G

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-207.642956
Energy at 298.15K	-207.646321
HF Energy	-207.642956
Nuclear repulsion energy	101.362938

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 PBE1PBE/6-31G

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	3694	3532	21.44	80.92	0.29	0.45
2	A	3165	3025	2.26	85.30	0.42	0.59
3	A	3063	2928	21.67	117.35	0.15	0.27
4	A	2347	2243	0.24	52.82	0.27	0.42
5	A	1528	1461	8.26	19.09	0.65	0.79
6	A	1420	1358	16.53	10.73	0.73	0.84
7	A	1383	1322	7.26	10.77	0.75	0.86
8	A	1240	1185	21.44	5.01	0.67	0.80
9	A	1049	1002	62.91	8.20	0.34	0.51
10	A	997	953	45.64	0.91	0.72	0.84
11	A	922	882	32.21	3.24	0.09	0.17
12	A	585	559	4.88	2.17	0.30	0.46
13	A	398	380	87.81	1.85	0.72	0.83
14	A	309	295	125.73	8.00	0.75	0.86
15	A	214	204	6.59	5.59	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11157.0 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 10665.0 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 PBE1PBE/6-31G

A	B	C
1.08703	0.15990	0.14455

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.558	0.603	0.037
C2	0.827	0.127	-0.001
O3	-1.517	-0.458	-0.112
H4	-0.714	1.173	0.963
H5	-0.738	1.277	-0.802
H6	-1.450	-1.089	0.629
N7	1.918	-0.296	-0.016

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4647	1.4376	1.0986	1.0918	2.0018	2.6340
C2	1.4647		2.4180	2.0971	2.1008	2.6572	1.1699
O3	1.4376	2.4180		2.1123	2.0231	0.9753	3.4394
H4	1.0986	2.0971	2.1123		1.7685	2.4022	3.1690
H5	1.0918	2.1008	2.0231	1.7685		2.8553	3.1848
H6	2.0018	2.6572	0.9753	2.4022	2.8553		3.5198
N7	2.6340	1.1699	3.4394	3.1690	3.1848	3.5198

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.656	C1	O3	H6	110.658
C2	C1	O3	112.841	C2	C1	H4	108.967
C2	C1	H5	109.658	O3	C1	H4	112.095
O3	C1	H5	105.414	H4	C1	H5	107.681

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.126
2	C	0.160
3	O	-0.595
4	H	0.216
5	H	0.249
6	H	0.390
7	N	-0.294

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

	x	y	z	Total
	-2.115	1.269	1.644	2.964
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.505	1.317	-2.491
y	1.317	-20.287	-1.967
z	-2.491	-1.967	-21.721

Traceless
	x	y	z
x	-11.501	1.317	-2.491
y	1.317	6.827	-1.967
z	-2.491	-1.967	4.675

Polar
3z²-r²	9.349
x²-y²	-12.218
xy	1.317
xz	-2.491
yz	-1.967

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

	x	y	z
x	5.209	-0.437	-0.027
y	-0.437	3.396	-0.175
z	-0.027	-0.175	2.811

<r²> (average value of r²) Å²

<r²>	79.619
(<r²>)^1/2	8.923

	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: PBE1PBE/6-31G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)