CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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 PBEPBEultrafine/aug-cc-pVTZ

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-207.799190
Energy at 298.15K	-207.802433
HF Energy	-207.799190
Nuclear repulsion energy	101.712377

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 PBEPBEultrafine/aug-cc-pVTZ

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	3696	3655	38.83	72.65	0.16	0.28
2	A	3020	2986	1.93	87.56	0.32	0.49
3	A	2936	2903	21.89	134.76	0.12	0.22
4	A	2261	2236	0.31	97.77	0.15	0.26
5	A	1424	1408	5.46	9.26	0.56	0.72
6	A	1363	1347	35.52	3.54	0.70	0.82
7	A	1311	1296	1.60	3.56	0.50	0.66
8	A	1181	1168	13.90	3.51	0.28	0.43
9	A	1028	1016	93.79	6.97	0.27	0.42
10	A	949	938	21.18	0.67	0.20	0.33
11	A	879	869	12.26	2.86	0.06	0.12
12	A	566	559	1.37	1.85	0.12	0.22
13	A	363	359	25.31	0.64	0.74	0.85
14	A	277	274	97.90	1.30	0.75	0.86
15	A	203	201	12.09	2.30	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10727.3 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 10607.2 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 PBEPBEultrafine/aug-cc-pVTZ

A	B	C
1.10935	0.16028	0.14518

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.566	0.593	0.039
C2	0.825	0.119	-0.007
O3	-1.518	-0.453	-0.108
H4	-0.708	1.163	0.975
H5	-0.734	1.286	-0.798
H6	-1.375	-1.101	0.603
N7	1.915	-0.285	-0.016

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4702	1.4225	1.1049	1.0990	1.9603	2.6328
C2	1.4702		2.4138	2.0982	2.1017	2.5882	1.1630
O3	1.4225	2.4138		2.1073	2.0284	0.9720	3.4384
H4	1.1049	2.0982	2.1073		1.7774	2.3889	3.1559
H5	1.0990	2.1017	2.0284	1.7774		2.8403	3.1779
H6	1.9603	2.5882	0.9720	2.3889	2.8403		3.4457
N7	2.6328	1.1630	3.4384	3.1559	3.1779	3.4457

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.971	C1	O3	H6	108.433
C2	C1	O3	113.112	C2	C1	H4	108.308
C2	C1	H5	108.925	O3	C1	H4	112.377
O3	C1	H5	106.409	H4	C1	H5	107.511

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.045
2	C	0.067
3	O	-0.396
4	H	0.212
5	H	0.285
6	H	0.143
7	N	-0.356

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

	x	y	z	Total
	-2.427	1.170	1.196	2.947
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.328	1.155	-1.715
y	1.155	-20.988	-1.732
z	-1.715	-1.732	-22.303

Traceless
	x	y	z
x	-10.682	1.155	-1.715
y	1.155	6.328	-1.732
z	-1.715	-1.732	4.354

Polar
3z²-r²	8.709
x²-y²	-11.340
xy	1.155
xz	-1.715
yz	-1.732

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

	x	y	z
x	6.979	-0.391	-0.052
y	-0.391	4.926	-0.027
z	-0.052	-0.027	4.341

<r²> (average value of r²) Å²

<r²>	79.471
(<r²>)^1/2	8.915

	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: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)