CCCBDB calculation results Page

using model chemistry: TPSSh/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 TPSSh/6-311G**

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

Geometric Data calculated at TPSSh/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/6-311G**

	hartrees
Energy at 0K	-208.017215
Energy at 298.15K	-208.020571
HF Energy	-208.017215
Nuclear repulsion energy	102.044403

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/6-311G**

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	3787	3787	35.27	62.92	0.28	0.44
2	A	3106	3106	5.32	85.56	0.38	0.55
3	A	3013	3013	28.90	120.72	0.15	0.27
4	A	2328	2328	0.14	62.19	0.24	0.38
5	A	1494	1494	3.11	12.18	0.66	0.80
6	A	1418	1418	41.30	6.67	0.72	0.84
7	A	1369	1369	1.24	5.53	0.75	0.86
8	A	1221	1221	18.40	3.45	0.60	0.75
9	A	1060	1060	94.44	6.63	0.30	0.47
10	A	986	986	26.43	0.52	0.56	0.72
11	A	892	892	16.41	2.05	0.12	0.22
12	A	580	580	2.50	2.04	0.25	0.40
13	A	393	393	64.09	1.15	0.73	0.84
14	A	308	308	84.94	4.60	0.75	0.86
15	A	212	212	8.10	4.19	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11083.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11083.9 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/6-311G**

A	B	C
1.10939	0.16140	0.14615

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

Geometric Data calculated at TPSSh/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	0.594	0.038
C2	0.825	0.121	-0.007
O3	-1.507	-0.458	-0.110
H4	-0.712	1.157	0.970
H5	-0.737	1.277	-0.797
H6	-1.384	-1.072	0.624
N7	1.909	-0.285	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4743	1.4165	1.0979	1.0913	1.9449	2.6311
C2	1.4743		2.4056	2.0948	2.0977	2.5887	1.1572
O3	1.4165	2.4056		2.0995	2.0182	0.9656	3.4218
H4	1.0979	2.0948	2.0995		1.7717	2.3541	3.1489
H5	1.0913	2.0977	2.0182	1.7717		2.8207	3.1702
H6	1.9449	2.5887	0.9656	2.3541	2.8207		3.4451
N7	2.6311	1.1572	3.4218	3.1489	3.1702	3.4451

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.757	C1	O3	H6	107.967
C2	C1	O3	112.621	C2	C1	H4	108.164
C2	C1	H5	108.776	O3	C1	H4	112.615
O3	C1	H5	106.455	H4	C1	H5	108.052

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.062
2	C	0.055
3	O	-0.380
4	H	0.145
5	H	0.157
6	H	0.252
7	N	-0.290

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

	x	y	z	Total
	-2.387	1.169	1.328	2.971
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	5.647	-0.464	-0.039
y	-0.464	3.767	-0.128
z	-0.039	-0.128	3.198

<r²> (average value of r²) Å²

<r²>	78.694
(<r²>)^1/2	8.871

	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/6-311G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)