CCCBDB calculation results Page

using model chemistry: BLYP/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/cc-pVTZ

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

Geometric Data calculated at BLYP/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-207.986934
Energy at 298.15K	-207.990185
HF Energy	-207.986934
Nuclear repulsion energy	101.388501

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/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	3658	3647	30.63	70.03	0.24	0.38
2	A	3011	3002	4.27	89.96	0.33	0.49
3	A	2927	2918	26.04	125.37	0.15	0.26
4	A	2251	2245	0.10	75.25	0.20	0.34
5	A	1447	1442	3.45	11.06	0.58	0.74
6	A	1373	1369	37.15	5.11	0.75	0.85
7	A	1328	1324	2.36	4.54	0.72	0.83
8	A	1191	1187	17.86	3.23	0.46	0.63
9	A	992	989	62.47	6.92	0.29	0.44
10	A	957	954	48.20	0.61	0.74	0.85
11	A	864	861	12.58	1.77	0.08	0.16
12	A	559	557	1.44	2.05	0.18	0.30
13	A	367	366	37.79	0.86	0.72	0.84
14	A	286	285	90.28	3.10	0.75	0.86
15	A	207	206	8.37	3.24	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10708.1 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 10676.0 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/cc-pVTZ

A	B	C
1.10037	0.15908	0.14411

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.565	0.598	0.039
C2	0.831	0.118	-0.006
O3	-1.524	-0.456	-0.110
H4	-0.708	1.167	0.972
H5	-0.733	1.285	-0.799
H6	-1.404	-1.084	0.623
N7	1.920	-0.288	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4774	1.4328	1.1021	1.0962	1.9688	2.6391
C2	1.4774		2.4268	2.1037	2.1067	2.6156	1.1621
O3	1.4328	2.4268		2.1143	2.0326	0.9733	3.4496
H4	1.1021	2.1037	2.1143		1.7748	2.3817	3.1620
H5	1.0962	2.1067	2.0326	1.7748		2.8438	3.1827
H6	1.9688	2.6156	0.9733	2.3817	2.8438		3.4776
N7	2.6391	1.1621	3.4496	3.1620	3.1827	3.4776

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.020	C1	O3	H6	108.306
C2	C1	O3	112.995	C2	C1	H4	108.403
C2	C1	H5	108.990	O3	C1	H4	112.380
O3	C1	H5	106.206	H4	C1	H5	107.679

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.046
2	C	-0.133
3	O	-0.303
4	H	0.090
5	H	0.116
6	H	0.205
7	N	-0.022

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

	x	y	z	Total
	-2.416	1.135	1.226	2.938
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.884	1.237	-1.779
y	1.237	-20.936	-1.697
z	-1.779	-1.697	-22.106

Traceless
	x	y	z
x	-10.363	1.237	-1.779
y	1.237	6.059	-1.697
z	-1.779	-1.697	4.304

Polar
3z²-r²	8.608
x²-y²	-10.948
xy	1.237
xz	-1.779
yz	-1.697

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

	x	y	z
x	6.247	-0.414	-0.043
y	-0.414	4.297	-0.108
z	-0.043	-0.108	3.706

<r²> (average value of r²) Å²

<r²>	79.808
(<r²>)^1/2	8.934

	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/cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)