CCCBDB calculation results Page

using model chemistry: TPSSh/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 TPSSh/6-31G*

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

Geometric Data calculated at TPSSh/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/6-31G*

	hartrees
Energy at 0K	-207.954126
Energy at 298.15K	-207.957470
HF Energy	-207.954126
Nuclear repulsion energy	101.717250

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 TPSSh/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	3713	3562	25.10	70.49	0.29	0.45
2	A	3130	3003	6.56	87.45	0.41	0.58
3	A	3030	2907	31.19	115.46	0.17	0.29
4	A	2338	2243	0.08	54.43	0.27	0.42
5	A	1520	1458	1.68	16.42	0.64	0.78
6	A	1430	1372	46.06	9.18	0.74	0.85
7	A	1385	1329	1.45	8.32	0.74	0.85
8	A	1231	1181	19.91	4.71	0.62	0.77
9	A	1073	1030	92.40	6.74	0.29	0.45
10	A	993	953	29.47	0.64	0.56	0.71
11	A	895	859	17.32	2.15	0.17	0.29
12	A	577	553	2.72	1.80	0.30	0.46
13	A	402	385	75.39	1.29	0.72	0.84
14	A	310	298	80.85	5.53	0.75	0.86
15	A	210	202	7.58	4.47	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11118.3 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 10666.9 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 TPSSh/6-31G*

A	B	C
1.10198	0.16047	0.14533

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

Geometric Data calculated at TPSSh/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	0.595	0.038
C2	0.827	0.125	-0.007
O3	-1.507	-0.461	-0.112
H4	-0.722	1.159	0.971
H5	-0.750	1.277	-0.798
H6	-1.393	-1.070	0.639
N7	1.917	-0.285	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4796	1.4165	1.0997	1.0929	1.9492	2.6437
C2	1.4796		2.4088	2.1033	2.1066	2.6023	1.1647
O3	1.4165	2.4088		2.1012	2.0162	0.9731	3.4299
H4	1.0997	2.1033	2.1012		1.7728	2.3508	3.1655
H5	1.0929	2.1066	2.0162	1.7728		2.8255	3.1880
H6	1.9492	2.6023	0.9731	2.3508	2.8255		3.4640
N7	2.6437	1.1647	3.4299	3.1655	3.1880	3.4640

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.512	C1	O3	H6	107.875
C2	C1	O3	112.535	C2	C1	H4	108.365
C2	C1	H5	109.020	O3	C1	H4	112.638
O3	C1	H5	106.211	H4	C1	H5	107.911

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.122
2	C	0.351
3	O	-0.589
4	H	0.198
5	H	0.225
6	H	0.413
7	N	-0.475

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

	x	y	z	Total
	-2.367	1.139	1.375	2.965
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	5.405	-0.474	-0.036
y	-0.474	3.547	-0.147
z	-0.036	-0.147	3.017

<r²> (average value of r²) Å²

<r²>	78.918
(<r²>)^1/2	8.884

	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: TPSSh/6-31G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)