CCCBDB calculation results Page

using model chemistry: HF/6-311G*

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/6-311G*

Rotational Constants (cm^-1) from geometry optimized at HF/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-206.815625
Energy at 298.15K	-206.819200
HF Energy	-206.815625
Nuclear repulsion energy	103.339058

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/6-311G*

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	3762	52.13	55.84	0.33	0.49
2	A	3307	2991	11.06	74.15	0.43	0.60
3	A	3225	2916	34.10	101.64	0.15	0.25
4	A	2599	2351	1.18	47.29	0.22	0.35
5	A	1634	1478	1.80	10.13	0.72	0.84
6	A	1555	1406	72.71	4.38	0.69	0.82
7	A	1510	1365	6.87	5.39	0.75	0.86
8	A	1337	1209	35.36	2.06	0.73	0.84
9	A	1217	1100	117.51	7.57	0.37	0.54
10	A	1085	981	28.34	0.55	0.61	0.76
11	A	951	860	33.06	2.57	0.14	0.25
12	A	640	579	0.71	2.36	0.32	0.49
13	A	431	389	52.10	1.86	0.74	0.85
14	A	344	311	148.51	4.76	0.75	0.86
15	A	245	222	14.39	5.17	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12119.1 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 10960.5 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 HF/6-311G*

A	B	C
1.16652	0.16325	0.14850

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

Geometric Data calculated at HF/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	0.582	0.037
C2	0.830	0.100	-0.005
O3	-1.493	-0.444	-0.111
H4	-0.707	1.129	0.963
H5	-0.721	1.267	-0.783
H6	-1.447	-1.043	0.612
N7	1.896	-0.271	-0.013

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4828	1.3862	1.0843	1.0789	1.9332	2.6114
C2	1.4828		2.3878	2.0876	2.0911	2.6215	1.1288
O3	1.3862	2.3878		2.0600	1.9934	0.9405	3.3944
H4	1.0843	2.0876	2.0600		1.7517	2.3211	3.1127
H5	1.0789	2.0911	1.9934	1.7517		2.7947	3.1317
H6	1.9332	2.6215	0.9405	2.3211	2.7947		3.4873
N7	2.6114	1.1288	3.3944	3.1127	3.1317	3.4873

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.777	C1	O3	H6	110.926
C2	C1	O3	112.630	C2	C1	H4	107.814
C2	C1	H5	108.408	O3	C1	H4	112.419
O3	C1	H5	107.274	H4	C1	H5	108.145

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.104
2	C	0.123
3	O	-0.622
4	H	0.241
5	H	0.264
6	H	0.430
7	N	-0.331

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

	x	y	z	Total
	-2.562	1.246	1.548	3.242
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.495	1.289	-2.351
y	1.289	-20.651	-1.896
z	-2.351	-1.896	-21.770

Traceless
	x	y	z
x	-11.285	1.289	-2.351
y	1.289	6.482	-1.896
z	-2.351	-1.896	4.803

Polar
3z²-r²	9.606
x²-y²	-11.844
xy	1.289
xz	-2.351
yz	-1.896

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

	x	y	z
x	4.938	-0.420	-0.042
y	-0.420	3.385	-0.127
z	-0.042	-0.127	2.948

<r²> (average value of r²) Å²

<r²>	77.963
(<r²>)^1/2	8.830

	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/6-311G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)