CCCBDB calculation results Page

using model chemistry: HSEh1PBE/STO-3G

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 HSEh1PBE/STO-3G

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-205.029485
Energy at 298.15K	-205.032673
HF Energy	-205.029485
Nuclear repulsion energy	99.359834

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 HSEh1PBE/STO-3G

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	3796	3352	21.17	37.84	0.29	0.44
2	A	3422	3022	1.97	39.50	0.62	0.77
3	A	3296	2911	3.00	48.50	0.15	0.26
4	A	2417	2135	19.35	19.61	0.23	0.38
5	A	1622	1432	3.31	15.90	0.74	0.85
6	A	1597	1410	17.76	13.54	0.68	0.81
7	A	1454	1284	9.04	6.96	0.56	0.72
8	A	1306	1153	5.00	5.95	0.66	0.80
9	A	1139	1006	18.30	3.23	0.31	0.48
10	A	1014	895	12.62	0.97	0.56	0.71
11	A	920	812	9.95	2.01	0.21	0.35
12	A	583	515	2.25	1.61	0.29	0.45
13	A	426	376	55.71	2.50	0.74	0.85
14	A	313	276	38.38	5.34	0.75	0.86
15	A	206	182	3.93	2.54	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11755.1 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 10380.9 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 HSEh1PBE/STO-3G

A	B	C
1.06439	0.15255	0.13855

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.587	0.602	0.038
C2	0.846	0.128	-0.001
O3	-1.555	-0.472	-0.120
H4	-0.725	1.181	0.981
H5	-0.748	1.299	-0.811
H6	-1.372	-1.042	0.708
N7	1.962	-0.292	-0.020

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.5099	1.4549	1.1154	1.1098	1.9413	2.7016
C2	1.5099		2.4783	2.1310	2.1370	2.6064	1.1923
O3	1.4549	2.4783		2.1530	2.0656	1.0215	3.5231
H4	1.1154	2.1310	2.1530		1.7961	2.3315	3.2238
H5	1.1098	2.1370	2.0656	1.7961		2.8595	3.2398
H6	1.9413	2.6064	1.0215	2.3315	2.8595		3.4941
N7	2.7016	1.1923	3.5231	3.2238	3.2398	3.4941

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.589	C1	O3	H6	101.811
C2	C1	O3	113.410	C2	C1	H4	107.578
C2	C1	H5	108.353	O3	C1	H4	113.117
O3	C1	H5	106.516	H4	C1	H5	107.632

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.061
2	C	0.046
3	O	-0.222
4	H	0.103
5	H	0.119
6	H	0.191
7	N	-0.177

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

	x	y	z	Total
	-2.006	0.909	1.176	2.497
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.451	0.927	-1.539
y	0.927	-19.487	-1.262
z	-1.539	-1.262	-19.897

Traceless
	x	y	z
x	-8.758	0.927	-1.539
y	0.927	4.687	-1.262
z	-1.539	-1.262	4.071

Polar
3z²-r²	8.143
x²-y²	-8.964
xy	0.927
xz	-1.539
yz	-1.262

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

	x	y	z
x	3.317	-0.234	-0.046
y	-0.234	1.979	-0.250
z	-0.046	-0.250	1.563

<r²> (average value of r²) Å²

<r²>	80.815
(<r²>)^1/2	8.990

	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: HSEh1PBE/STO-3G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)