CCCBDB calculation results Page

using model chemistry: B97D3/3-21G

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 B97D3/3-21G

Rotational Constants (cm^-1) from geometry optimized at B97D3/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/3-21G

	hartrees
Energy at 0K	-206.675659
Energy at 298.15K	-206.679094
HF Energy	-206.675659
Nuclear repulsion energy	100.438367

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 B97D3/3-21G

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	3388	3331	3.89	81.19	0.31	0.47
2	A	3064	3012	5.12	89.76	0.37	0.54
3	A	2948	2898	35.37	111.72	0.22	0.36
4	A	2255	2217	0.46	47.93	0.27	0.43
5	A	1512	1486	5.51	22.55	0.65	0.79
6	A	1393	1369	24.67	13.29	0.75	0.86
7	A	1364	1341	0.29	12.30	0.73	0.84
8	A	1243	1222	20.23	6.71	0.66	0.79
9	A	984	967	0.49	4.71	0.39	0.56
10	A	942	926	83.98	3.78	0.38	0.55
11	A	867	852	20.78	1.97	0.10	0.19
12	A	592	582	2.41	2.39	0.28	0.43
13	A	452	445	47.91	1.79	0.73	0.84
14	A	341	335	116.30	8.32	0.75	0.86
15	A	222	218	5.54	3.74	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10783.1 cm^-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 10599.8 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 B97D3/3-21G

A	B	C
1.04831	0.15806	0.14253

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

Geometric Data calculated at B97D3/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.558	0.614	0.038
C2	0.833	0.133	0.001
O3	-1.535	-0.469	-0.113
H4	-0.699	1.206	0.962
H5	-0.732	1.278	-0.819
H6	-1.398	-1.084	0.666
N7	1.923	-0.305	-0.020

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4726	1.4670	1.1061	1.0978	1.9959	2.6461
C2	1.4726		2.4466	2.1035	2.1061	2.6268	1.1742
O3	1.4670	2.4466		2.1586	2.0482	1.0020	3.4634
H4	1.1061	2.1035	2.1586		1.7823	2.4122	3.1815
H5	1.0978	2.1061	2.0482	1.7823		2.8680	3.1930
H6	1.9959	2.6268	1.0020	2.4122	2.8680		3.4790
N7	2.6461	1.1742	3.4634	3.1815	3.1930	3.4790

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.185	C1	O3	H6	106.351
C2	C1	O3	112.667	C2	C1	H4	108.479
C2	C1	H5	109.176	O3	C1	H4	113.308
O3	C1	H5	105.075	H4	C1	H5	107.937

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.223
2	C	0.339
3	O	-0.503
4	H	0.237
5	H	0.277
6	H	0.351
7	N	-0.478

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

	x	y	z	Total
	-2.025	1.108	1.437	2.719
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.319	1.178	-2.056
y	1.178	-20.344	-1.826
z	-2.056	-1.826	-21.490

Traceless
	x	y	z
x	-10.402	1.178	-2.056
y	1.178	6.061	-1.826
z	-2.056	-1.826	4.342

Polar
3z²-r²	8.683
x²-y²	-10.975
xy	1.178
xz	-2.056
yz	-1.826

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

	x	y	z
x	5.064	-0.379	-0.033
y	-0.379	3.314	-0.201
z	-0.033	-0.201	2.709

<r²> (average value of r²) Å²

<r²>	80.179
(<r²>)^1/2	8.954

	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: B97D3/3-21G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)