CCCBDB calculation results Page

using model chemistry: wB97X-D/cc-pVDZ

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-pVDZ

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-207.898607
Energy at 298.15K	-207.902001
HF Energy	-207.898607
Nuclear repulsion energy	102.163042

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-pVDZ

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	3867	3684	53.18	59.20	0.28	0.43
2	A	3133	2984	4.16	83.40	0.42	0.59
3	A	3033	2890	25.70	119.62	0.14	0.25
4	A	2392	2279	0.49	50.84	0.24	0.39
5	A	1472	1402	4.10	12.58	0.68	0.81
6	A	1422	1355	50.18	5.50	0.73	0.84
7	A	1377	1312	2.28	4.45	0.74	0.85
8	A	1231	1173	13.05	4.02	0.61	0.76
9	A	1134	1081	110.12	4.49	0.35	0.51
10	A	991	944	16.75	0.62	0.41	0.59
11	A	908	865	16.23	2.21	0.14	0.25
12	A	591	563	2.13	1.78	0.27	0.43
13	A	398	379	59.09	1.06	0.73	0.84
14	A	314	299	85.66	4.30	0.75	0.86
15	A	216	206	8.59	4.04	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11239.0 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 10706.2 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/cc-pVDZ

A	B	C
1.13146	0.16085	0.14611

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.577	0.584	0.038
C2	0.825	0.115	-0.006
O3	-1.506	-0.452	-0.111
H4	-0.708	1.158	0.974
H5	-0.731	1.280	-0.798
H6	-1.394	-1.067	0.624
N7	1.914	-0.278	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4791	1.3994	1.1055	1.0989	1.9324	2.6369
C2	1.4791		2.4011	2.0973	2.0993	2.5911	1.1582
O3	1.3994	2.4011		2.0988	2.0180	0.9645	3.4264
H4	1.1055	2.0973	2.0988		1.7764	2.3540	3.1491
H5	1.0989	2.0993	2.0180	1.7764		2.8226	3.1686
H6	1.9324	2.5911	0.9645	2.3540	2.8226		3.4604
N7	2.6369	1.1582	3.4264	3.1491	3.1686	3.4604

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.177	C1	O3	H6	108.256
C2	C1	O3	113.026	C2	C1	H4	107.604
C2	C1	H5	108.130	O3	C1	H4	113.315
O3	C1	H5	107.134	H4	C1	H5	107.381

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.166
2	C	-0.132
3	O	-0.261
4	H	0.077
5	H	0.097
6	H	0.164
7	N	-0.111

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

	x	y	z	Total
	-2.443	1.071	1.293	2.964
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.033	1.141	-1.866
y	1.141	-20.329	-1.706
z	-1.866	-1.706	-21.500

Traceless
	x	y	z
x	-10.119	1.141	-1.866
y	1.141	5.937	-1.706
z	-1.866	-1.706	4.181

Polar
3z²-r²	8.362
x²-y²	-10.704
xy	1.141
xz	-1.866
yz	-1.706

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

	x	y	z
x	5.241	-0.446	-0.036
y	-0.446	3.573	-0.127
z	-0.036	-0.127	3.069

<r²> (average value of r²) Å²

<r²>	78.531
(<r²>)^1/2	8.862

	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-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)