CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-208.045027
Energy at 298.15K	-208.048351
HF Energy	-208.045027
Nuclear repulsion energy	102.277959

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 B3LYP/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	3805	3682	48.92	66.50	0.17	0.29
2	A	3094	2993	2.42	79.51	0.34	0.50
3	A	3018	2920	20.37	122.36	0.11	0.21
4	A	2351	2275	0.46	86.96	0.14	0.24
5	A	1486	1437	4.35	7.99	0.59	0.75
6	A	1410	1364	37.67	2.97	0.75	0.85
7	A	1363	1319	3.90	2.93	0.52	0.68
8	A	1223	1183	18.24	2.72	0.29	0.44
9	A	1062	1027	97.19	7.43	0.26	0.41
10	A	987	955	26.84	0.49	0.30	0.46
11	A	896	867	13.77	2.77	0.05	0.09
12	A	582	564	0.84	1.82	0.13	0.22
13	A	375	363	22.72	0.77	0.74	0.85
14	A	288	279	109.83	1.36	0.75	0.86
15	A	214	207	14.49	2.46	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 11077.5 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 10717.5 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 B3LYP/aug-cc-pVTZ

A	B	C
1.13007	0.16129	0.14631

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.563	0.591	0.038
C2	0.827	0.111	-0.006
O3	-1.512	-0.448	-0.109
H4	-0.704	1.151	0.968
H5	-0.724	1.278	-0.791
H6	-1.405	-1.086	0.604
N7	1.907	-0.281	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4708	1.4145	1.0944	1.0893	1.9592	2.6202
C2	1.4708		2.4068	2.0911	2.0938	2.6041	1.1496
O3	1.4145	2.4068		2.0899	2.0162	0.9630	3.4249
H4	1.0944	2.0911	2.0899		1.7637	2.3717	3.1364
H5	1.0893	2.0938	2.0162	1.7637		2.8281	3.1556
H6	1.9592	2.6041	0.9630	2.3717	2.8281		3.4640
N7	2.6202	1.1496	3.4249	3.1364	3.1556	3.4640

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.480	C1	O3	H6	109.526
C2	C1	O3	113.042	C2	C1	H4	108.316
C2	C1	H5	108.834	O3	C1	H4	112.187
O3	C1	H5	106.548	H4	C1	H5	107.732

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.106
2	C	0.032
3	O	-0.450
4	H	0.229
5	H	0.300
6	H	0.144
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
	-2.465	1.223	1.257	3.025
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.493	1.200	-1.856
y	1.200	-20.956	-1.746
z	-1.856	-1.746	-22.200

Traceless
	x	y	z
x	-10.915	1.200	-1.856
y	1.200	6.390	-1.746
z	-1.856	-1.746	4.524

Polar
3z²-r²	9.049
x²-y²	-11.537
xy	1.200
xz	-1.856
yz	-1.746

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

	x	y	z
x	6.587	-0.358	-0.047
y	-0.358	4.709	-0.039
z	-0.047	-0.039	4.179

<r²> (average value of r²) Å²

<r²>	78.997
(<r²>)^1/2	8.888

	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: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)