CCCBDB calculation results Page

using model chemistry: wB97X-D/LANL2DZ

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/LANL2DZ

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/LANL2DZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/LANL2DZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/LANL2DZ

	hartrees
Energy at 0K	-207.848221
Energy at 298.15K	-207.851593
HF Energy	-207.848221
Nuclear repulsion energy	100.795367

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/LANL2DZ

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	3783	3783	23.48	75.61	0.27	0.43
2	A	3202	3202	5.54	73.76	0.41	0.59
3	A	3098	3098	32.95	123.48	0.10	0.19
4	A	2325	2325	0.18	57.14	0.21	0.35
5	A	1520	1520	10.58	12.83	0.71	0.83
6	A	1430	1430	16.64	7.26	0.73	0.84
7	A	1369	1369	8.74	10.05	0.74	0.85
8	A	1236	1236	25.93	4.26	0.70	0.82
9	A	1058	1058	72.56	10.52	0.31	0.48
10	A	1008	1008	55.91	0.47	0.66	0.79
11	A	908	908	31.73	4.07	0.09	0.16
12	A	585	585	4.17	3.15	0.26	0.41
13	A	394	394	68.40	2.40	0.74	0.85
14	A	310	310	162.63	7.90	0.75	0.86
15	A	226	226	7.70	6.04	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11226.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11226.7 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/LANL2DZ

A	B	C
1.10502	0.15638	0.14194

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

Geometric Data calculated at wB97X-D/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.563	0.603	0.038
C2	0.833	0.108	0.000
O3	-1.537	-0.449	-0.111
H4	-0.704	1.168	0.968
H5	-0.724	1.275	-0.805
H6	-1.477	-1.099	0.612
N7	1.939	-0.288	-0.017

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4818	1.4413	1.0969	1.0900	2.0157	2.6563
C2	1.4818		2.4371	2.1030	2.1060	2.6775	1.1745
O3	1.4413	2.4371		2.1143	2.0282	0.9741	3.4809
H4	1.0969	2.1030	2.1143		1.7762	2.4214	3.1738
H5	1.0900	2.1060	2.0282	1.7762		2.8655	3.1867
H6	2.0157	2.6775	0.9741	2.4214	2.8655		3.5671
N7	2.6563	1.1745	3.4809	3.1738	3.1867	3.5671

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	179.344	C1	O3	H6	111.666
C2	C1	O3	112.962	C2	C1	H4	108.360
C2	C1	H5	109.000	O3	C1	H4	112.099
O3	C1	H5	105.663	H4	C1	H5	108.624

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.268
2	C	-0.092
3	O	-0.477
4	H	0.232
5	H	0.264
6	H	0.373
7	N	-0.033

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

	x	y	z	Total
	-2.108	1.281	1.689	2.990
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.213	1.376	-2.592
y	1.376	-20.251	-1.977
z	-2.592	-1.977	-21.833

Traceless
	x	y	z
x	-12.171	1.376	-2.592
y	1.376	7.271	-1.977
z	-2.592	-1.977	4.900

Polar
3z²-r²	9.799
x²-y²	-12.962
xy	1.376
xz	-2.592
yz	-1.977

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

	x	y	z
x	5.309	-0.436	-0.008
y	-0.436	3.382	-0.178
z	-0.008	-0.178	2.857

<r²> (average value of r²) Å²

<r²>	80.867
(<r²>)^1/2	8.993

	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/LANL2DZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)