CCCBDB calculation results Page

using model chemistry: PBEPBE/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 PBEPBE/cc-pVTZ

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-207.793938
Energy at 298.15K	-207.797199
HF Energy	-207.793938
Nuclear repulsion energy	101.749883

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 PBEPBE/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	3700	3675	35.07	67.16	0.23	0.37
2	A	3017	2997	3.03	89.12	0.33	0.50
3	A	2929	2909	24.68	128.36	0.14	0.25
4	A	2264	2248	0.27	76.29	0.21	0.34
5	A	1427	1417	4.91	11.05	0.58	0.73
6	A	1368	1358	38.39	4.86	0.75	0.86
7	A	1319	1309	1.24	4.39	0.71	0.83
8	A	1184	1176	14.48	3.54	0.45	0.62
9	A	1033	1026	90.75	5.46	0.32	0.49
10	A	952	945	21.99	0.72	0.32	0.48
11	A	879	873	12.24	1.96	0.10	0.19
12	A	567	563	1.83	1.96	0.18	0.31
13	A	368	366	35.03	0.88	0.73	0.84
14	A	284	282	92.57	2.78	0.75	0.85
15	A	205	203	9.34	3.15	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10747.6 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 10673.4 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 PBEPBE/cc-pVTZ

A	B	C
1.10809	0.16049	0.14535

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.568	0.592	0.039
C2	0.824	0.121	-0.007
O3	-1.515	-0.455	-0.108
H4	-0.707	1.166	0.974
H5	-0.735	1.285	-0.798
H6	-1.373	-1.092	0.611
N7	1.914	-0.286	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4709	1.4201	1.1056	1.0993	1.9529	2.6337
C2	1.4709		2.4120	2.0975	2.1007	2.5850	1.1634
O3	1.4201	2.4120		2.1102	2.0283	0.9718	3.4353
H4	1.1056	2.0975	2.1102		1.7762	2.3822	3.1557
H5	1.0993	2.1007	2.0283	1.7762		2.8366	3.1779
H6	1.9529	2.5850	0.9718	2.3822	2.8366		3.4422
N7	2.6337	1.1634	3.4353	3.1557	3.1779	3.4422

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.766	C1	O3	H6	107.995
C2	C1	O3	113.078	C2	C1	H4	108.159
C2	C1	H5	108.780	O3	C1	H4	112.738
O3	C1	H5	106.540	H4	C1	H5	107.325

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.036
2	C	-0.136
3	O	-0.284
4	H	0.091
5	H	0.119
6	H	0.206
7	N	-0.034

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

	x	y	z	Total
	-2.434	1.080	1.197	2.919
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.614	1.204	-1.694
y	1.204	-20.721	-1.695
z	-1.694	-1.695	-22.003

Traceless
	x	y	z
x	-10.252	1.204	-1.694
y	1.204	6.088	-1.695
z	-1.694	-1.695	4.164

Polar
3z²-r²	8.329
x²-y²	-10.893
xy	1.204
xz	-1.694
yz	-1.695

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

	x	y	z
x	6.238	-0.437	-0.038
y	-0.437	4.293	-0.098
z	-0.038	-0.098	3.695

<r²> (average value of r²) Å²

<r²>	79.134
(<r²>)^1/2	8.896

	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: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)