CCCBDB calculation results Page

using model chemistry: wB97X-D/6-31G*

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/6-31G*

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-207.879863
Energy at 298.15K	-207.883252
HF Energy	-207.879863
Nuclear repulsion energy	102.182673

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/6-31G*

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	3844	3646	40.76	62.58	0.29	0.45
2	A	3151	2988	5.20	80.15	0.43	0.61
3	A	3054	2897	26.44	107.76	0.16	0.27
4	A	2401	2278	0.23	47.81	0.28	0.43
5	A	1522	1443	3.03	15.18	0.67	0.80
6	A	1443	1369	50.78	7.89	0.73	0.85
7	A	1406	1333	2.20	7.08	0.74	0.85
8	A	1249	1185	19.34	4.65	0.65	0.79
9	A	1132	1073	106.68	5.53	0.31	0.47
10	A	1006	954	24.42	0.55	0.51	0.68
11	A	909	862	18.87	2.13	0.16	0.28
12	A	591	560	2.20	1.73	0.33	0.50
13	A	404	383	73.17	1.19	0.72	0.84
14	A	316	300	94.90	5.32	0.75	0.86
15	A	217	206	9.27	4.69	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11321.4 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 10738.4 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/6-31G*

A	B	C
1.12849	0.16098	0.14618

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	0.587	0.038
C2	0.826	0.116	-0.006
O3	-1.503	-0.454	-0.113
H4	-0.716	1.150	0.971
H5	-0.738	1.277	-0.793
H6	-1.414	-1.056	0.636
N7	1.914	-0.279	-0.014

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4796	1.4021	1.0990	1.0926	1.9386	2.6363
C2	1.4796		2.4004	2.0983	2.1007	2.6085	1.1570
O3	1.4021	2.4004		2.0904	2.0112	0.9651	3.4230
H4	1.0990	2.0983	2.0904		1.7692	2.3382	3.1506
H5	1.0926	2.1007	2.0112	1.7692		2.8182	3.1713
H6	1.9386	2.6085	0.9651	2.3382	2.8182		3.4787
N7	2.6363	1.1570	3.4230	3.1506	3.1713	3.4787

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.086	C1	O3	H6	108.545
C2	C1	O3	112.785	C2	C1	H4	108.011
C2	C1	H5	108.572	O3	C1	H4	112.833
O3	C1	H5	106.792	H4	C1	H5	107.655

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.127
2	C	0.320
3	O	-0.605
4	H	0.204
5	H	0.232
6	H	0.425
7	N	-0.449

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

	x	y	z	Total
	-2.431	1.155	1.429	3.047
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.387	1.211	-2.086
y	1.211	-20.271	-1.834
z	-2.086	-1.834	-21.387

Traceless
	x	y	z
x	-10.558	1.211	-2.086
y	1.211	6.116	-1.834
z	-2.086	-1.834	4.442

Polar
3z²-r²	8.884
x²-y²	-11.116
xy	1.211
xz	-2.086
yz	-1.834

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

	x	y	z
x	5.180	-0.474	-0.037
y	-0.474	3.442	-0.133
z	-0.037	-0.133	2.975

<r²> (average value of r²) Å²

<r²>	78.561
(<r²>)^1/2	8.863

	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/6-31G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)