CCCBDB calculation results Page

using model chemistry: HF/Def2TZVPP

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 HF/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at HF/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-206.859298
Energy at 298.15K	-206.862838
HF Energy	-206.859298
Nuclear repulsion energy	103.449053

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 HF/Def2TZVPP

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	4160	3771	81.77	51.09	0.23	0.37
2	A	3269	2963	6.62	68.59	0.40	0.58
3	A	3198	2899	25.44	109.37	0.10	0.19
4	A	2592	2349	1.97	58.05	0.16	0.27
5	A	1622	1470	2.19	6.76	0.68	0.81
6	A	1541	1396	59.49	1.82	0.74	0.85
7	A	1491	1351	8.70	2.82	0.75	0.86
8	A	1325	1201	23.95	1.54	0.52	0.69
9	A	1209	1095	121.03	6.82	0.33	0.50
10	A	1081	980	26.90	0.45	0.44	0.61
11	A	945	857	26.53	3.14	0.10	0.19
12	A	639	580	0.29	2.21	0.23	0.38
13	A	420	380	21.06	1.92	0.74	0.85
14	A	325	295	137.98	2.27	0.74	0.85
15	A	242	220	19.29	3.82	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12029.4 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 10903.4 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 HF/Def2TZVPP

A	B	C
1.17037	0.16354	0.14875

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	0.582	0.037
C2	0.829	0.098	-0.005
O3	-1.494	-0.441	-0.110
H4	-0.703	1.129	0.963
H5	-0.714	1.268	-0.783
H6	-1.431	-1.056	0.600
N7	1.893	-0.270	-0.014

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4818	1.3853	1.0833	1.0788	1.9330	2.6077
C2	1.4818		2.3868	2.0847	2.0870	2.6083	1.1261
O3	1.3853	2.3868		2.0591	1.9957	0.9404	3.3930
H4	1.0833	2.0847	2.0591		1.7508	2.3311	3.1065
H5	1.0788	2.0870	1.9957	1.7508		2.7973	3.1233
H6	1.9330	2.6083	0.9404	2.3311	2.7973		3.4707
N7	2.6077	1.1261	3.3930	3.1065	3.1233	3.4707

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.827	C1	O3	H6	110.983
C2	C1	O3	112.672	C2	C1	H4	107.712
C2	C1	H5	108.152	O3	C1	H4	112.472
O3	C1	H5	107.525	H4	C1	H5	108.141

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.309
2	C	-0.181
3	O	-0.389
4	H	0.084
5	H	0.082
6	H	0.217
7	N	-0.122

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

	x	y	z	Total
	-2.722	1.261	1.372	3.299
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.425	1.249	-2.064
y	1.249	-20.734	-1.776
z	-2.064	-1.776	-21.909

Traceless
	x	y	z
x	-11.104	1.249	-2.064
y	1.249	6.432	-1.776
z	-2.064	-1.776	4.671

Polar
3z²-r²	9.342
x²-y²	-11.691
xy	1.249
xz	-2.064
yz	-1.776

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

	x	y	z
x	5.541	-0.389	-0.034
y	-0.389	3.893	-0.076
z	-0.034	-0.076	3.462

<r²> (average value of r²) Å²

<r²>	77.861
(<r²>)^1/2	8.824

	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: HF/Def2TZVPP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)