CCCBDB calculation results Page

using model chemistry: HF/6-31G(2df,p)

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/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at HF/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-206.792229
Energy at 298.15K	-206.795791
HF Energy	-206.792229
Nuclear repulsion energy	103.338985

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/6-31G(2df,p)

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	4168	3774	73.35	49.36	0.27	0.43
2	A	3273	2963	8.64	68.39	0.46	0.63
3	A	3197	2895	26.54	95.40	0.13	0.23
4	A	2605	2359	1.60	45.88	0.21	0.34
5	A	1619	1466	1.37	9.33	0.70	0.82
6	A	1542	1396	64.24	3.32	0.72	0.84
7	A	1497	1356	7.79	4.09	0.73	0.85
8	A	1325	1200	22.37	2.71	0.61	0.76
9	A	1215	1100	111.95	6.59	0.32	0.48
10	A	1081	979	26.11	0.48	0.50	0.66
11	A	948	858	26.39	3.00	0.14	0.24
12	A	640	579	0.15	1.88	0.28	0.44
13	A	428	388	26.89	1.63	0.74	0.85
14	A	335	304	131.95	2.84	0.75	0.86
15	A	245	222	16.37	3.90	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12058.5 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 10918.9 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 HF/6-31G(2df,p)

A	B	C
1.16768	0.16326	0.14853

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	0.581	0.037
C2	0.828	0.099	-0.005
O3	-1.493	-0.444	-0.111
H4	-0.707	1.132	0.963
H5	-0.719	1.269	-0.784
H6	-1.428	-1.047	0.609
N7	1.896	-0.269	-0.014

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4832	1.3847	1.0860	1.0814	1.9255	2.6125
C2	1.4832		2.3865	2.0885	2.0909	2.6042	1.1295
O3	1.3847	2.3865		2.0623	1.9970	0.9414	3.3955
H4	1.0860	2.0885	2.0623		1.7532	2.3218	3.1133
H5	1.0814	2.0909	1.9970	1.7532		2.7945	3.1305
H6	1.9255	2.6042	0.9414	2.3218	2.7945		3.4706
N7	2.6125	1.1295	3.3955	3.1133	3.1305	3.4706

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.807	C1	O3	H6	110.282
C2	C1	O3	112.597	C2	C1	H4	107.756
C2	C1	H5	108.213	O3	C1	H4	112.611
O3	C1	H5	107.510	H4	C1	H5	107.979

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.065
2	C	0.098
3	O	-0.535
4	H	0.169
5	H	0.193
6	H	0.346
7	N	-0.206

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

	x	y	z	Total
	-2.668	1.206	1.354	3.226
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.779	1.268	-2.005
y	1.268	-20.416	-1.753
z	-2.005	-1.753	-21.503

Traceless
	x	y	z
x	-10.820	1.268	-2.005
y	1.268	6.225	-1.753
z	-2.005	-1.753	4.595

Polar
3z²-r²	9.190
x²-y²	-11.363
xy	1.268
xz	-2.005
yz	-1.753

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

	x	y	z
x	5.075	-0.394	-0.049
y	-0.394	3.552	-0.106
z	-0.049	-0.106	3.160

<r²> (average value of r²) Å²

<r²>	77.677
(<r²>)^1/2	8.813

	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/6-31G(2df,p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)