CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/TZVP

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/TZVP

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-207.792556
Energy at 298.15K	-207.795841
HF Energy	-207.792556
Nuclear repulsion energy	101.637359

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/TZVP

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	3694	3652	34.42	72.07	0.23	0.37
2	A	3029	2995	2.61	91.22	0.34	0.51
3	A	2935	2902	24.90	133.47	0.15	0.26
4	A	2271	2245	0.21	80.58	0.21	0.35
5	A	1427	1410	6.26	12.00	0.63	0.77
6	A	1369	1353	35.46	7.83	0.74	0.85
7	A	1323	1308	0.61	6.18	0.75	0.86
8	A	1181	1167	15.72	4.55	0.53	0.70
9	A	1025	1013	93.24	6.26	0.33	0.49
10	A	953	942	23.28	0.49	0.53	0.69
11	A	880	870	15.44	1.74	0.13	0.22
12	A	567	561	2.90	2.47	0.21	0.34
13	A	377	373	66.83	1.16	0.69	0.82
14	A	296	293	85.60	3.81	0.74	0.85
15	A	207	205	8.04	4.33	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 10767.0 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 10644.3 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/TZVP

A	B	C
1.11187	0.15982	0.14489

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.566	0.592	0.039
C2	0.826	0.119	-0.008
O3	-1.521	-0.453	-0.109
H4	-0.701	1.163	0.977
H5	-0.732	1.287	-0.797
H6	-1.385	-1.090	0.614
N7	1.917	-0.286	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4707	1.4226	1.1065	1.0997	1.9569	2.6344
C2	1.4707		2.4172	2.0953	2.1009	2.5951	1.1642
O3	1.4226	2.4172		2.1122	2.0303	0.9734	3.4433
H4	1.1065	2.0953	2.1122		1.7780	2.3825	3.1525
H5	1.0997	2.1009	2.0303	1.7780		2.8404	3.1785
H6	1.9569	2.5951	0.9734	2.3825	2.8404		3.4563
N7	2.6344	1.1642	3.4433	3.1525	3.1785	3.4563

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.862	C1	O3	H6	108.053
C2	C1	O3	113.315	C2	C1	H4	107.949
C2	C1	H5	108.781	O3	C1	H4	112.671
O3	C1	H5	106.508	H4	C1	H5	107.399

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.155
2	C	-0.056
3	O	-0.323
4	H	0.157
5	H	0.170
6	H	0.272
7	N	-0.065

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

	x	y	z	Total
	-2.323	1.148	1.323	2.909
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.390	1.214	-1.898
y	1.214	-20.845	-1.806
z	-1.898	-1.806	-22.177

Traceless
	x	y	z
x	-10.880	1.214	-1.898
y	1.214	6.439	-1.806
z	-1.898	-1.806	4.441

Polar
3z²-r²	8.882
x²-y²	-11.546
xy	1.214
xz	-1.898
yz	-1.806

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

	x	y	z
x	6.289	-0.521	-0.036
y	-0.521	4.164	-0.080
z	-0.036	-0.080	3.565

<r²> (average value of r²) Å²

<r²>	79.557
(<r²>)^1/2	8.919

	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/TZVP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)