CCCBDB calculation results Page

using model chemistry: wB97X-D/TZVP

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/TZVP

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

Geometric Data calculated at wB97X-D/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-207.961651
Energy at 298.15K	-207.965036
HF Energy	-207.961651
Nuclear repulsion energy	102.524336

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/TZVP

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	3894	3719	48.10	60.71	0.24	0.38
2	A	3138	2996	2.76	77.60	0.39	0.56
3	A	3048	2911	21.67	119.11	0.12	0.22
4	A	2402	2294	0.40	64.46	0.20	0.33
5	A	1495	1427	5.59	10.33	0.68	0.81
6	A	1427	1362	41.87	5.80	0.74	0.85
7	A	1385	1323	2.01	5.35	0.74	0.85
8	A	1234	1178	16.46	3.35	0.57	0.72
9	A	1109	1059	111.64	5.80	0.31	0.47
10	A	998	953	23.38	0.36	0.58	0.74
11	A	904	863	18.05	1.75	0.11	0.20
12	A	592	565	2.27	2.39	0.25	0.39
13	A	388	371	62.28	1.48	0.71	0.83
14	A	309	295	105.30	3.94	0.74	0.85
15	A	219	209	10.97	4.80	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11270.2 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 10763.1 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/TZVP

A	B	C
1.14501	0.16153	0.14680

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.567	0.584	0.038
C2	0.826	0.108	-0.006
O3	-1.509	-0.445	-0.110
H4	-0.698	1.144	0.971
H5	-0.720	1.277	-0.789
H6	-1.410	-1.068	0.612
N7	1.907	-0.278	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4732	1.4029	1.0957	1.0897	1.9421	2.6205
C2	1.4732		2.4012	2.0858	2.0901	2.6009	1.1476
O3	1.4029	2.4012		2.0863	2.0126	0.9593	3.4206
H4	1.0957	2.0858	2.0863		1.7652	2.3518	3.1268
H5	1.0897	2.0901	2.0126	1.7652		2.8184	3.1487
H6	1.9421	2.6009	0.9593	2.3518	2.8184		3.4667
N7	2.6205	1.1476	3.4206	3.1268	3.1487	3.4667

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.489	C1	O3	H6	109.160
C2	C1	O3	113.186	C2	C1	H4	107.671
C2	C1	H5	108.350	O3	C1	H4	112.654
O3	C1	H5	107.026	H4	C1	H5	107.752

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.097
2	C	-0.019
3	O	-0.362
4	H	0.153
5	H	0.164
6	H	0.285
7	N	-0.125

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

	x	y	z	Total
	-2.410	1.206	1.407	3.040
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.364	1.233	-2.069
y	1.233	-20.613	-1.835
z	-2.069	-1.835	-21.864

Traceless
	x	y	z
x	-11.126	1.233	-2.069
y	1.233	6.502	-1.835
z	-2.069	-1.835	4.625

Polar
3z²-r²	9.249
x²-y²	-11.752
xy	1.233
xz	-2.069
yz	-1.835

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

	x	y	z
x	5.812	-0.499	-0.035
y	-0.499	3.907	-0.079
z	-0.035	-0.079	3.405

<r²> (average value of r²) Å²

<r²>	78.625
(<r²>)^1/2	8.867

	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/TZVP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)