CCCBDB calculation results Page

using model chemistry: PBEPBE/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 PBEPBE/6-31G*

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

Geometric Data calculated at PBEPBE/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/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 PBEPBE/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	3579	21.83	72.08	0.28	0.44
2	A	3040	2997	4.98	89.32	0.38	0.55
3	A	2935	2893	31.09	116.59	0.19	0.31
4	A	2275	2243	0.11	60.00	0.27	0.43
5	A	1457	1436	3.41	17.83	0.64	0.78
6	A	1389	1370	44.15	9.79	0.75	0.85
7	A	1343	1324	1.03	9.28	0.72	0.84
8	A	1196	1179	16.61	5.95	0.60	0.75
9	A	1053	1038	92.05	5.50	0.29	0.46
10	A	963	949	23.17	0.70	0.43	0.60
11	A	881	869	12.81	2.09	0.18	0.31
12	A	567	559	3.02	1.76	0.30	0.46
13	A	397	391	75.62	1.38	0.71	0.83
14	A	304	299	73.09	5.19	0.75	0.86
15	A	205	202	6.80	4.18	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10817.4 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 10662.7 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/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 PBEPBE/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 PBEPBE/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: PBEPBE/6-31G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)