CCCBDB calculation results Page

using model chemistry: TPSSh/6-311+G(3df,2p)

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/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at TPSSh/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/6-311+G(3df,2p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/6-311+G(3df,2p)

	hartrees
Energy at 0K	-208.037969
Energy at 298.15K	-208.041283
HF Energy	-208.037969
Nuclear repulsion energy	102.162354

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/6-311+G(3df,2p)

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	3796	3796	40.70	63.71	0.19	0.31
2	A	3095	3095	2.84	78.63	0.36	0.53
3	A	3014	3014	22.05	119.62	0.12	0.21
4	A	2323	2323	0.18	83.90	0.15	0.26
5	A	1492	1492	3.74	8.14	0.62	0.76
6	A	1410	1410	38.07	3.14	0.75	0.86
7	A	1359	1359	2.40	3.04	0.59	0.74
8	A	1216	1216	17.16	2.73	0.33	0.49
9	A	1058	1058	95.68	7.66	0.24	0.39
10	A	983	983	27.40	0.49	0.37	0.54
11	A	891	891	14.00	2.94	0.06	0.11
12	A	578	578	1.38	1.85	0.14	0.24
13	A	376	376	30.47	0.81	0.74	0.85
14	A	291	291	102.54	1.43	0.75	0.86
15	A	211	211	11.88	2.50	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11045.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11045.7 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/6-311+G(3df,2p)

A	B	C
1.12043	0.16138	0.14624

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

Geometric Data calculated at TPSSh/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.567	0.593	0.038
C2	0.825	0.115	-0.006
O3	-1.510	-0.452	-0.109
H4	-0.710	1.152	0.970
H5	-0.732	1.276	-0.795
H6	-1.385	-1.089	0.605
N7	1.909	-0.282	-0.016

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4722	1.4153	1.0958	1.0903	1.9549	2.6260
C2	1.4722		2.4046	2.0937	2.0968	2.5898	1.1541
O3	1.4153	2.4046		2.0916	2.0157	0.9646	3.4239
H4	1.0958	2.0937	2.0916		1.7697	2.3690	3.1440
H5	1.0903	2.0968	2.0157	1.7697		2.8253	3.1637
H6	1.9549	2.5898	0.9646	2.3690	2.8253		3.4478
N7	2.6260	1.1541	3.4239	3.1440	3.1637	3.4478

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.339	C1	O3	H6	108.981
C2	C1	O3	112.754	C2	C1	H4	108.351
C2	C1	H5	108.914	O3	C1	H4	112.175
O3	C1	H5	106.393	H4	C1	H5	108.104

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.435
2	C	0.778
3	O	-0.575
4	H	0.109
5	H	0.106
6	H	0.197
7	N	-1.050

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

	x	y	z	Total
	-2.456	1.212	1.241	3.007
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	6.605	-0.384	-0.046
y	-0.384	4.622	-0.035
z	-0.046	-0.035	4.084

<r²> (average value of r²) Å²

<r²>	78.888
(<r²>)^1/2	8.882

	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/6-311+G(3df,2p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)