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	-37.980457
Energy at 298.15K	-37.983984
HF Energy	-37.980457
Nuclear repulsion energy	54.882329

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	4030	3677	42.54	72.07	0.30	0.46
2	A	3316	3026	8.39	70.26	0.47	0.64
3	A	3220	2939	31.96	115.22	0.11	0.19
4	A	2488	2270	1.36	55.09	0.16	0.28
5	A	1634	1491	5.09	13.38	0.72	0.84
6	A	1526	1393	35.17	5.78	0.66	0.79
7	A	1459	1331	10.39	10.14	0.73	0.85
8	A	1307	1193	30.25	2.45	0.72	0.84
9	A	1152	1051	110.67	15.20	0.37	0.54
10	A	1071	977	51.79	0.61	0.75	0.86
11	A	953	870	47.67	5.32	0.09	0.16
12	A	624	569	2.94	3.49	0.27	0.43
13	A	411	375	42.36	3.72	0.75	0.85
14	A	322	294	214.17	5.69	0.75	0.85
15	A	243	222	14.25	6.97	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11877.6 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 10838.3 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
1.11698	0.15838	0.14366

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	-0.564	0.604	0.037
C2	0.838	0.103	-0.001
O3	-1.522	-0.448	-0.110
H4	-0.709	1.151	0.961
H5	-0.725	1.272	-0.794
H6	-1.506	-1.086	0.599
N7	1.925	-0.284	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4889	1.4305	1.0842	1.0784	2.0146	2.6430
C2	1.4889		2.4255	2.1018	2.1066	2.6954	1.1541
O3	1.4305	2.4255		2.0894	2.0161	0.9535	3.4519
H4	1.0842	2.1018	2.0894		1.7596	2.4019	3.1546
H5	1.0784	2.1066	2.0161	1.7596		2.8482	3.1701
H6	2.0146	2.6954	0.9535	2.4019	2.8482		3.5763
N7	2.6430	1.1541	3.4519	3.1546	3.1701	3.5763

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	179.256	C1	O3	H6	113.851
C2	C1	O3	112.355	C2	C1	H4	108.512
C2	C1	H5	109.238	O3	C1	H4	111.643
O3	C1	H5	106.100	H4	C1	H5	108.908

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.081
2	C	-0.277
3	O	-0.562
4	H	0.181
5	H	0.208
6	H	0.383
7	N	0.149

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

	x	y	z	Total
	-2.300	1.478	1.779	3.261
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.197	1.364	-2.806
y	1.364	-20.631	-2.053
z	-2.806	-2.053	-22.148

Traceless
	x	y	z
x	-12.808	1.364	-2.806
y	1.364	7.542	-2.053
z	-2.806	-2.053	5.266

Polar
3z²-r²	10.532
x²-y²	-13.566
xy	1.364
xz	-2.806
yz	-2.053

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

	x	y	z
x	5.136	-0.416	-0.039
y	-0.416	3.442	-0.147
z	-0.039	-0.147	2.931

<r²> (average value of r²) Å²

<r²>	65.049
(<r²>)^1/2	8.065

	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)