CCCBDB calculation results Page

using model chemistry: wB97X-D/CEP-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 wB97X-D/CEP-31G

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/CEP-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/CEP-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/CEP-31G

	hartrees
Energy at 0K	-38.878121
Energy at 298.15K	-38.881428
HF Energy	-38.878121
Nuclear repulsion energy	54.019364

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 wB97X-D/CEP-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	3789	3789	18.90	80.00	0.28	0.43
2	A	3199	3199	10.12	85.58	0.45	0.62
3	A	3096	3096	47.24	133.17	0.11	0.20
4	A	2296	2296	0.08	61.32	0.19	0.32
5	A	1512	1512	7.57	14.77	0.75	0.85
6	A	1420	1420	21.12	7.14	0.73	0.85
7	A	1357	1357	6.86	12.68	0.74	0.85
8	A	1221	1221	23.86	5.66	0.70	0.82
9	A	1059	1059	76.09	14.80	0.31	0.48
10	A	998	998	50.61	0.44	0.68	0.81
11	A	902	902	34.08	5.10	0.10	0.19
12	A	572	572	4.98	3.38	0.25	0.40
13	A	378	378	62.00	2.19	0.75	0.85
14	A	289	289	167.28	7.90	0.75	0.86
15	A	217	217	9.54	6.20	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11151.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11151.2 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 wB97X-D/CEP-31G

A	B	C
1.07870	0.15398	0.13961

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

Geometric Data calculated at wB97X-D/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.577	0.611	0.038
C2	0.843	0.114	-0.002
O3	-1.543	-0.459	-0.112
H4	-0.721	1.171	0.976
H5	-0.743	1.284	-0.810
H6	-1.479	-1.105	0.620
N7	1.956	-0.290	-0.016

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.5047	1.4491	1.1016	1.0952	2.0241	2.6886
C2	1.5047		2.4560	2.1259	2.1295	2.6953	1.1840
O3	1.4491	2.4560		2.1248	2.0404	0.9787	3.5040
H4	1.1016	2.1259	2.1248		1.7890	2.4255	3.2069
H5	1.0952	2.1295	2.0404	1.7890		2.8798	3.2231
H6	2.0241	2.6953	0.9787	2.4255	2.8798		3.5870
N7	2.6886	1.1840	3.5040	3.2069	3.2231	3.5870

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.911	C1	O3	H6	111.500
C2	C1	O3	112.493	C2	C1	H4	108.324
C2	C1	H5	108.968	O3	C1	H4	112.111
O3	C1	H5	105.794	H4	C1	H5	109.053

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.163
2	C	-0.549
3	O	-0.425
4	H	0.176
5	H	0.210
6	H	0.348
7	N	0.404

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

	x	y	z	Total
	-2.201	1.378	1.728	3.119
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.653	1.303	-2.668
y	1.303	-20.265	-2.016
z	-2.668	-2.016	-21.809

Traceless
	x	y	z
x	-12.615	1.303	-2.668
y	1.303	7.466	-2.016
z	-2.668	-2.016	5.149

Polar
3z²-r²	10.299
x²-y²	-13.388
xy	1.303
xz	-2.668
yz	-2.016

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

	x	y	z
x	5.411	-0.407	0.009
y	-0.407	3.543	-0.175
z	0.009	-0.175	2.929

<r²> (average value of r²) Å²

<r²>	66.148
(<r²>)^1/2	8.133

	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: wB97X-D/CEP-31G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)