CCCBDB calculation results Page

using model chemistry: B97D3/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 B97D3/cc-pVTZ

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

Geometric Data calculated at B97D3/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-207.909345
Energy at 298.15K	-207.912615
HF Energy	-207.909345
Nuclear repulsion energy	101.873587

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/cc-pVTZ

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	3734	3682	33.21	65.32	0.23	0.37
2	A	3039	2997	5.38	88.31	0.34	0.51
3	A	2949	2908	29.71	126.82	0.14	0.25
4	A	2273	2241	0.16	74.99	0.20	0.34
5	A	1453	1433	3.57	10.73	0.58	0.73
6	A	1387	1368	40.54	4.74	0.75	0.86
7	A	1338	1319	1.78	4.14	0.72	0.83
8	A	1201	1185	15.93	3.21	0.46	0.63
9	A	1023	1009	87.18	6.13	0.31	0.47
10	A	966	953	30.68	0.54	0.49	0.66
11	A	875	863	12.52	2.00	0.09	0.17
12	A	569	561	1.61	2.03	0.18	0.30
13	A	367	362	37.18	0.91	0.73	0.84
14	A	286	282	91.50	2.81	0.75	0.86
15	A	205	202	9.60	3.20	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10833.4 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 10681.7 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 B97D3/cc-pVTZ

A	B	C
1.10799	0.16083	0.14558

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.568	0.594	0.038
C2	0.826	0.122	-0.007
O3	-1.514	-0.456	-0.107
H4	-0.709	1.161	0.971
H5	-0.737	1.283	-0.796
H6	-1.368	-1.093	0.604
N7	1.912	-0.286	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4729	1.4206	1.1008	1.0944	1.9508	2.6321
C2	1.4729		2.4120	2.0961	2.1001	2.5807	1.1597
O3	1.4206	2.4120		2.1043	2.0250	0.9663	3.4310
H4	1.1008	2.0961	2.1043		1.7716	2.3772	3.1515
H5	1.0944	2.1001	2.0250	1.7716		2.8288	3.1751
H6	1.9508	2.5807	0.9663	2.3772	2.8288		3.4334
N7	2.6321	1.1597	3.4310	3.1515	3.1751	3.4334

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.699	C1	O3	H6	108.121
C2	C1	O3	112.925	C2	C1	H4	108.191
C2	C1	H5	108.878	O3	C1	H4	112.521
O3	C1	H5	106.532	H4	C1	H5	107.609

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.059
2	C	-0.126
3	O	-0.298
4	H	0.082
5	H	0.108
6	H	0.208
7	N	-0.032

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

	x	y	z	Total
	-2.419	1.100	1.192	2.913
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.590	1.189	-1.681
y	1.189	-20.579	-1.683
z	-1.681	-1.683	-21.860

Traceless
	x	y	z
x	-10.370	1.189	-1.681
y	1.189	6.146	-1.683
z	-1.681	-1.683	4.224

Polar
3z²-r²	8.448
x²-y²	-11.011
xy	1.189
xz	-1.681
yz	-1.683

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

	x	y	z
x	6.194	-0.436	-0.033
y	-0.436	4.256	-0.096
z	-0.033	-0.096	3.664

<r²> (average value of r²) Å²

<r²>	78.948
(<r²>)^1/2	8.885

	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/cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)