CCCBDB calculation results Page

using model chemistry: B3PW91/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 B3PW91/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3PW91/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-207.952381
Energy at 298.15K	-207.955726
HF Energy	-207.952381
Nuclear repulsion energy	102.492432

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3842	3695	48.33
2	A	3099	2980	2.86
3	A	3018	2902	22.09
4	A	2360	2269	0.58
5	A	1479	1422	4.75
6	A	1410	1356	41.18
7	A	1368	1315	2.39
8	A	1224	1177	15.56
9	A	1092	1050	102.37
10	A	985	947	22.18
11	A	902	868	13.39
12	A	588	565	1.33
13	A	380	366	30.55
14	A	295	283	105.95
15	A	214	206	11.90

Unscaled Zero Point Vibrational Energy (zpe) 11127.6 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 10700.3 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 B3PW91/cc-pVTZ

A	B	C
1.13739	0.16194	0.14698

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.566	0.586	0.038
C2	0.823	0.112	-0.006
O3	-1.507	-0.448	-0.109
H4	-0.702	1.151	0.968
H5	-0.723	1.278	-0.791
H6	-1.393	-1.078	0.608
N7	1.905	-0.280	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4686	1.4051	1.0967	1.0911	1.9429	2.6190
C2	1.4686		2.3986	2.0867	2.0892	2.5892	1.1507
O3	1.4051	2.3986		2.0894	2.0141	0.9613	3.4177
H4	1.0967	2.0867	2.0894		1.7633	2.3614	3.1319
H5	1.0911	2.0892	2.0141	1.7633		2.8202	3.1517
H6	1.9429	2.5892	0.9613	2.3614	2.8202		3.4504
N7	2.6190	1.1507	3.4177	3.1319	3.1517	3.4504

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.336	C1	O3	H6	108.933
C2	C1	O3	113.141	C2	C1	H4	107.986
C2	C1	H5	108.507	O3	C1	H4	112.679
O3	C1	H5	106.900	H4	C1	H5	107.406

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.066
2	C	-0.113
3	O	-0.305
4	H	0.088
5	H	0.112
6	H	0.208
7	N	-0.056

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

	x	y	z	Total
	-2.504	1.124	1.252	3.017
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.616	1.229	-1.811
y	1.229	-20.511	-1.715
z	-1.811	-1.715	-21.758

Traceless
	x	y	z
x	-10.482	1.229	-1.811
y	1.229	6.176	-1.715
z	-1.811	-1.715	4.306

Polar
3z²-r²	8.612
x²-y²	-11.105
xy	1.229
xz	-1.811
yz	-1.715

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

	x	y	z
x	5.925	-0.416	-0.034
y	-0.416	4.105	-0.094
z	-0.034	-0.094	3.571

<r²> (average value of r²) Å²

<r²>	78.344
(<r²>)^1/2	8.851

	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: B3PW91/cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)