CCCBDB calculation results Page

using model chemistry: wB97X-D/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 wB97X-D/cc-pVTZ

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-207.963862
Energy at 298.15K	-207.967228
HF Energy	-207.963862
Nuclear repulsion energy	102.631397

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/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	3897	3726	50.76	54.92	0.23	0.38
2	A	3127	2989	2.96	74.82	0.39	0.56
3	A	3044	2910	21.12	115.71	0.12	0.21
4	A	2392	2287	0.54	61.75	0.20	0.33
5	A	1497	1431	4.46	8.84	0.63	0.77
6	A	1425	1362	43.09	3.64	0.75	0.85
7	A	1384	1323	3.06	3.18	0.74	0.85
8	A	1238	1184	15.63	2.50	0.47	0.64
9	A	1114	1065	106.62	5.02	0.30	0.46
10	A	998	954	22.77	0.53	0.37	0.54
11	A	903	863	14.69	2.03	0.08	0.15
12	A	592	566	1.25	1.87	0.20	0.33
13	A	382	366	31.46	1.07	0.74	0.85
14	A	298	285	108.28	2.75	0.75	0.85
15	A	216	207	12.97	3.45	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11253.5 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 10758.3 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/cc-pVTZ

A	B	C
1.14070	0.16220	0.14726

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.569	0.586	0.038
C2	0.824	0.110	-0.006
O3	-1.504	-0.448	-0.110
H4	-0.704	1.147	0.968
H5	-0.723	1.276	-0.790
H6	-1.401	-1.071	0.611
N7	1.903	-0.278	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4730	1.4010	1.0943	1.0889	1.9399	2.6195
C2	1.4730		2.3962	2.0875	2.0897	2.5935	1.1467
O3	1.4010	2.3962		2.0842	2.0109	0.9582	3.4127
H4	1.0943	2.0875	2.0842		1.7626	2.3519	3.1291
H5	1.0889	2.0897	2.0109	1.7626		2.8159	3.1482
H6	1.9399	2.5935	0.9582	2.3519	2.8159		3.4550
N7	2.6195	1.1467	3.4127	3.1291	3.1482	3.4550

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.413	C1	O3	H6	109.183
C2	C1	O3	112.948	C2	C1	H4	107.886
C2	C1	H5	108.376	O3	C1	H4	112.702
O3	C1	H5	107.058	H4	C1	H5	107.671

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.096
2	C	-0.138
3	O	-0.302
4	H	0.083
5	H	0.101
6	H	0.201
7	N	-0.041

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

	x	y	z	Total
	-2.534	1.154	1.277	3.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.644	1.219	-1.860
y	1.219	-20.510	-1.727
z	-1.860	-1.727	-21.716

Traceless
	x	y	z
x	-10.530	1.219	-1.860
y	1.219	6.170	-1.727
z	-1.860	-1.727	4.360

Polar
3z²-r²	8.721
x²-y²	-11.134
xy	1.219
xz	-1.860
yz	-1.727

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

	x	y	z
x	5.820	-0.415	-0.030
y	-0.415	4.061	-0.094
z	-0.030	-0.094	3.560

<r²> (average value of r²) Å²

<r²>	78.234
(<r²>)^1/2	8.845

	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/cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)