CCCBDB calculation results Page

using model chemistry: HF/6-31G

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

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

Geometric Data calculated at HF/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-206.670455
Energy at 298.15K	-206.673982
HF Energy	-206.670455
Nuclear repulsion energy	102.358379

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

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	4016	3626	53.61	75.93	0.31	0.48
2	A	3324	3001	4.37	80.27	0.46	0.63
3	A	3234	2920	21.14	109.93	0.14	0.25
4	A	2560	2311	1.13	40.47	0.25	0.40
5	A	1658	1497	4.49	16.84	0.69	0.82
6	A	1540	1390	19.18	7.22	0.67	0.80
7	A	1480	1337	13.22	10.84	0.74	0.85
8	A	1332	1203	32.06	2.82	0.75	0.85
9	A	1143	1032	89.24	14.39	0.37	0.54
10	A	1082	977	61.52	1.00	0.72	0.84
11	A	971	877	47.06	3.88	0.10	0.18
12	A	632	570	2.93	2.62	0.32	0.49
13	A	419	379	53.54	3.09	0.74	0.85
14	A	327	295	203.38	7.63	0.75	0.86
15	A	242	218	9.82	7.19	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11979.0 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 10815.8 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

A	B	C
1.12106	0.16173	0.14648

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

Geometric Data calculated at HF/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.555	0.600	0.036
C2	0.830	0.110	0.001
O3	-1.504	-0.449	-0.111
H4	-0.711	1.152	0.954
H5	-0.723	1.265	-0.794
H6	-1.509	-1.071	0.610
N7	1.904	-0.288	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4697	1.4217	1.0824	1.0769	2.0073	2.6154
C2	1.4697		2.4029	2.0897	2.0924	2.6902	1.1458
O3	1.4217	2.4029		2.0798	2.0039	0.9519	3.4138
H4	1.0824	2.0897	2.0798		1.7511	2.3866	3.1386
H5	1.0769	2.0924	2.0039	1.7511		2.8365	3.1498
H6	2.0073	2.6902	0.9519	2.3866	2.8365		3.5577
N7	2.6154	1.1458	3.4138	3.1386	3.1498	3.5577

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.987	C1	O3	H6	114.023
C2	C1	O3	112.400	C2	C1	H4	108.990
C2	C1	H5	109.535	O3	C1	H4	111.594
O3	C1	H5	105.819	H4	C1	H5	108.380

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.035
2	C	0.112
3	O	-0.718
4	H	0.211
5	H	0.246
6	H	0.418
7	N	-0.304

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

	x	y	z	Total
	-2.260	1.485	1.790	3.243
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.518	1.383	-2.808
y	1.383	-20.542	-2.019
z	-2.808	-2.019	-21.989

Traceless
	x	y	z
x	-12.253	1.383	-2.808
y	1.383	7.212	-2.019
z	-2.808	-2.019	5.041

Polar
3z²-r²	10.082
x²-y²	-12.976
xy	1.383
xz	-2.808
yz	-2.019

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

	x	y	z
x	4.808	-0.413	-0.049
y	-0.413	3.153	-0.164
z	-0.049	-0.164	2.655

<r²> (average value of r²) Å²

<r²>	79.128
(<r²>)^1/2	8.895

	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

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)