CCCBDB calculation results Page

using model chemistry: BLYP/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 BLYP/aug-cc-pVTZ

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-207.992663
Energy at 298.15K	-207.995890
HF Energy	-207.992663
Nuclear repulsion energy	101.348790

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 BLYP/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	3657	3645	35.11	74.88	0.17	0.29
2	A	3014	3003	2.81	88.37	0.31	0.48
3	A	2935	2925	22.56	130.84	0.13	0.23
4	A	2249	2241	0.14	98.48	0.15	0.26
5	A	1444	1439	3.97	9.22	0.57	0.73
6	A	1369	1364	34.11	3.57	0.73	0.85
7	A	1319	1314	2.73	3.66	0.48	0.65
8	A	1187	1183	17.19	3.21	0.27	0.43
9	A	986	982	63.94	8.92	0.23	0.38
10	A	953	950	50.22	0.61	0.75	0.86
11	A	865	862	12.46	2.78	0.05	0.10
12	A	558	556	1.00	1.99	0.12	0.21
13	A	360	359	25.21	0.66	0.74	0.85
14	A	275	274	98.66	1.38	0.75	0.86
15	A	205	205	11.46	2.38	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10687.2 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 10650.9 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 BLYP/aug-cc-pVTZ

A	B	C
1.10113	0.15889	0.14393

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.563	0.599	0.039
C2	0.832	0.117	-0.006
O3	-1.527	-0.454	-0.109
H4	-0.709	1.164	0.973
H5	-0.733	1.285	-0.799
H6	-1.404	-1.096	0.612
N7	1.921	-0.288	-0.016

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4764	1.4357	1.1013	1.0958	1.9771	2.6378
C2	1.4764		2.4291	2.1047	2.1077	2.6172	1.1618
O3	1.4357	2.4291		2.1113	2.0325	0.9733	3.4529
H4	1.1013	2.1047	2.1113		1.7758	2.3914	3.1628
H5	1.0958	2.1077	2.0325	1.7758		2.8477	3.1829
H6	1.9771	2.6172	0.9733	2.3914	2.8477		3.4782
N7	2.6378	1.1618	3.4529	3.1628	3.1829	3.4782

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.191	C1	O3	H6	108.800
C2	C1	O3	113.047	C2	C1	H4	108.597
C2	C1	H5	109.162	O3	C1	H4	111.981
O3	C1	H5	106.031	H4	C1	H5	107.849

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.108
2	C	0.079
3	O	-0.437
4	H	0.199
5	H	0.270
6	H	0.141
7	N	-0.361

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

	x	y	z	Total
	-2.398	1.228	1.220	2.958
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.687	1.184	-1.789
y	1.184	-21.209	-1.737
z	-1.789	-1.737	-22.439

Traceless
	x	y	z
x	-10.862	1.184	-1.789
y	1.184	6.353	-1.737
z	-1.789	-1.737	4.509

Polar
3z²-r²	9.019
x²-y²	-11.477
xy	1.184
xz	-1.789
yz	-1.737

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

	x	y	z
x	7.040	-0.372	-0.053
y	-0.372	4.963	-0.032
z	-0.053	-0.032	4.379

<r²> (average value of r²) Å²

<r²>	80.171
(<r²>)^1/2	8.954

	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: BLYP/aug-cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)