CCCBDB calculation results Page

using model chemistry: HF/CEP-121G*

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/CEP-121G*

Rotational Constants (cm^-1) from geometry optimized at HF/CEP-121G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/CEP-121G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-38.082828
Energy at 298.15K	-38.086356
HF Energy	-38.082828
Nuclear repulsion energy	55.422959

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/CEP-121G*

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	4129	3730	59.14	56.24	0.30	0.46
2	A	3324	3003	12.62	69.82	0.46	0.63
3	A	3241	2927	36.59	108.97	0.12	0.21
4	A	2559	2312	1.36	54.64	0.17	0.29
5	A	1632	1474	0.96	9.80	0.72	0.84
6	A	1546	1397	84.84	4.22	0.71	0.83
7	A	1494	1349	5.94	5.30	0.74	0.85
8	A	1322	1194	30.55	2.14	0.70	0.82
9	A	1208	1092	123.19	9.26	0.35	0.52
10	A	1077	973	28.69	0.43	0.55	0.71
11	A	937	847	36.69	3.42	0.13	0.23
12	A	627	567	1.20	2.72	0.30	0.46
13	A	417	377	49.96	2.13	0.75	0.85
14	A	334	302	141.55	4.25	0.75	0.85
15	A	240	217	15.63	5.13	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12043.0 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 10879.7 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/CEP-121G*

A	B	C
1.15202	0.16059	0.14612

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.579	0.588	0.037
C2	0.836	0.098	-0.006
O3	-1.506	-0.447	-0.112
H4	-0.710	1.131	0.968
H5	-0.724	1.273	-0.786
H6	-1.441	-1.050	0.616
N7	1.911	-0.271	-0.013

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4980	1.3972	1.0858	1.0809	1.9396	2.6348
C2	1.4980		2.4071	2.0990	2.1032	2.6252	1.1370
O3	1.3972	2.4071		2.0713	2.0062	0.9480	3.4235
H4	1.0858	2.0990	2.0713		1.7598	2.3274	3.1306
H5	1.0809	2.1032	2.0062	1.7598		2.8071	3.1508
H6	1.9396	2.6252	0.9480	2.3274	2.8071		3.4990
N7	2.6348	1.1370	3.4235	3.1306	3.1508	3.4990

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.711	C1	O3	H6	110.113
C2	C1	O3	112.441	C2	C1	H4	107.587
C2	C1	H5	108.188	O3	C1	H4	112.453
O3	C1	H5	107.417	H4	C1	H5	108.623

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.047
2	C	-0.099
3	O	-0.623
4	H	0.190
5	H	0.208
6	H	0.451
7	N	-0.081

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

	x	y	z	Total
	-2.592	1.306	1.532	3.282
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.698	1.185	-2.295
y	1.185	-20.630	-1.929
z	-2.295	-1.929	-21.790

Traceless
	x	y	z
x	-11.488	1.185	-2.295
y	1.185	6.614	-1.929
z	-2.295	-1.929	4.873

Polar
3z²-r²	9.747
x²-y²	-12.068
xy	1.185
xz	-2.295
yz	-1.929

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

	x	y	z
x	5.154	-0.432	-0.032
y	-0.432	3.540	-0.110
z	-0.032	-0.110	3.120

<r²> (average value of r²) Å²

<r²>	63.765
(<r²>)^1/2	7.985

	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/CEP-121G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)