CCCBDB calculation results Page

using model chemistry: PBE1PBE/Def2TZVPP

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 PBE1PBE/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/Def2TZVPP

	hartrees
Energy at 0K	-207.805653
Energy at 298.15K	-207.809010
HF Energy	-207.805653
Nuclear repulsion energy	102.665685

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 PBE1PBE/Def2TZVPP

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	3877	3877	53.55	60.49	0.21	0.35
2	A	3115	3115	2.27	78.25	0.37	0.54
3	A	3034	3034	20.82	122.42	0.12	0.21
4	A	2380	2380	0.57	70.56	0.19	0.32
5	A	1479	1479	5.26	8.83	0.62	0.76
6	A	1414	1414	43.11	3.85	0.75	0.86
7	A	1371	1371	2.05	3.24	0.72	0.84
8	A	1228	1228	13.71	3.02	0.44	0.61
9	A	1112	1112	107.48	5.06	0.32	0.48
10	A	988	988	20.27	0.59	0.30	0.46
11	A	912	912	13.84	2.23	0.08	0.16
12	A	595	595	1.29	1.91	0.20	0.33
13	A	384	384	27.33	1.21	0.73	0.84
14	A	297	297	112.14	2.27	0.74	0.85
15	A	216	216	13.65	3.36	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11201.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11201.2 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 PBE1PBE/Def2TZVPP

A	B	C
1.14150	0.16252	0.14750

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

Geometric Data calculated at PBE1PBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.567	0.584	0.038
C2	0.821	0.111	-0.006
O3	-1.504	-0.447	-0.108
H4	-0.702	1.149	0.969
H5	-0.723	1.277	-0.790
H6	-1.386	-1.082	0.601
N7	1.902	-0.278	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4672	1.4005	1.0967	1.0913	1.9403	2.6163
C2	1.4672		2.3928	2.0849	2.0876	2.5818	1.1493
O3	1.4005	2.3928		2.0853	2.0115	0.9594	3.4115
H4	1.0967	2.0849	2.0853		1.7638	2.3625	3.1283
H5	1.0913	2.0876	2.0115	1.7638		2.8182	3.1484
H6	1.9403	2.5818	0.9594	2.3625	2.8182		3.4413
N7	2.6163	1.1493	3.4115	3.1283	3.1484	3.4413

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.367	C1	O3	H6	109.182
C2	C1	O3	113.087	C2	C1	H4	107.942
C2	C1	H5	108.473	O3	C1	H4	112.675
O3	C1	H5	107.008	H4	C1	H5	107.439

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.160
2	C	-0.274
3	O	-0.312
4	H	0.109
5	H	0.108
6	H	0.210
7	N	-0.001

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

	x	y	z	Total
	-2.519	1.136	1.262	3.038
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.910	1.225	-1.824
y	1.225	-20.637	-1.735
z	-1.824	-1.735	-21.933

Traceless
	x	y	z
x	-10.625	1.225	-1.824
y	1.225	6.285	-1.735
z	-1.824	-1.735	4.340

Polar
3z²-r²	8.680
x²-y²	-11.274
xy	1.225
xz	-1.824
yz	-1.735

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

	x	y	z
x	6.075	-0.432	-0.034
y	-0.432	4.207	-0.072
z	-0.034	-0.072	3.683

<r²> (average value of r²) Å²

<r²>	78.251
(<r²>)^1/2	8.846

	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: PBE1PBE/Def2TZVPP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)