CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/6-31G*

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/6-31G*

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-207.708094
Energy at 298.15K	-207.711389
HF Energy	-207.708094
Nuclear repulsion energy	101.335375

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/6-31G*

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	3631	3571	21.83	72.08	0.28	0.44
2	A	3040	2990	4.98	89.32	0.38	0.55
3	A	2935	2886	31.09	116.59	0.19	0.31
4	A	2275	2238	0.11	60.00	0.27	0.43
5	A	1457	1433	3.41	17.83	0.64	0.78
6	A	1389	1366	44.15	9.79	0.75	0.85
7	A	1343	1321	1.03	9.28	0.72	0.84
8	A	1196	1177	16.61	5.95	0.60	0.75
9	A	1053	1035	92.05	5.50	0.29	0.46
10	A	963	947	23.17	0.70	0.43	0.60
11	A	881	867	12.81	2.09	0.18	0.31
12	A	567	558	3.02	1.76	0.30	0.46
13	A	397	390	75.62	1.38	0.71	0.83
14	A	304	299	73.09	5.19	0.75	0.86
15	A	205	201	6.80	4.18	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10817.4 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 10638.9 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 PBEPBEultrafine/6-31G*

A	B	C
1.09309	0.15954	0.14446

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.577	0.593	0.039
C2	0.827	0.130	-0.008
O3	-1.513	-0.463	-0.112
H4	-0.721	1.171	0.976
H5	-0.754	1.286	-0.801
H6	-1.380	-1.077	0.640
N7	1.923	-0.288	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4790	1.4190	1.1109	1.1033	1.9480	2.6516
C2	1.4790		2.4155	2.1090	2.1128	2.5972	1.1735
O3	1.4190	2.4155		2.1171	2.0278	0.9794	3.4416
H4	1.1109	2.1090	2.1171		1.7818	2.3667	3.1785
H5	1.1033	2.1128	2.0278	1.7818		2.8379	3.2034
H6	1.9480	2.5972	0.9794	2.3667	2.8379		3.4586
N7	2.6516	1.1735	3.4416	3.1785	3.2034	3.4586

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.013	C1	O3	H6	107.207
C2	C1	O3	112.910	C2	C1	H4	108.198
C2	C1	H5	108.939	O3	C1	H4	113.054
O3	C1	H5	106.345	H4	C1	H5	107.169

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.160
2	C	0.343
3	O	-0.548
4	H	0.192
5	H	0.219
6	H	0.402
7	N	-0.449

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

	x	y	z	Total
	-2.343	1.052	1.324	2.889
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.076	1.190	-1.872
y	1.190	-20.383	-1.785
z	-1.872	-1.785	-21.538

Traceless
	x	y	z
x	-10.115	1.190	-1.872
y	1.190	5.924	-1.785
z	-1.872	-1.785	4.191

Polar
3z²-r²	8.382
x²-y²	-10.693
xy	1.190
xz	-1.872
yz	-1.785

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

	x	y	z
x	5.575	-0.493	-0.037
y	-0.493	3.641	-0.146
z	-0.037	-0.146	3.069

<r²> (average value of r²) Å²

<r²>	79.293
(<r²>)^1/2	8.905

	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/6-31G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)