CCCBDB calculation results Page

using model chemistry: B2PLYP/Def2TZVPP

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 B2PLYP/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/Def2TZVPP

	hartrees
Energy at 0K	-207.892704
Energy at 298.15K	-207.896039
HF Energy	-207.646844
Nuclear repulsion energy	102.205317

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 B2PLYP/Def2TZVPP

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	3841	3841	50.61	61.27	0.21	0.34
2	A	3135	3135	2.76	74.84	0.39	0.56
3	A	3057	3057	20.92	119.38	0.11	0.20
4	A	2288	2288	0.81	58.94	0.19	0.31
5	A	1503	1503	3.39	8.47	0.63	0.77
6	A	1424	1424	40.30	3.66	0.75	0.86
7	A	1380	1380	3.08	3.37	0.74	0.85
8	A	1235	1235	18.09	2.59	0.45	0.62
9	A	1078	1078	96.45	6.39	0.29	0.45
10	A	997	997	25.67	0.45	0.37	0.54
11	A	902	902	15.62	2.80	0.09	0.16
12	A	582	582	1.42	1.93	0.18	0.31
13	A	376	376	35.61	1.02	0.72	0.84
14	A	296	296	104.21	2.52	0.74	0.85
15	A	215	215	11.92	3.37	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11155.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11155.0 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 B2PLYP/Def2TZVPP

A	B	C
1.12683	0.16121	0.14620

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

Geometric Data calculated at B2PLYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.569	0.591	0.038
C2	0.823	0.114	-0.006
O3	-1.509	-0.451	-0.109
H4	-0.709	1.149	0.967
H5	-0.730	1.276	-0.791
H6	-1.396	-1.079	0.609
N7	1.911	-0.281	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4721	1.4118	1.0922	1.0872	1.9495	2.6290
C2	1.4721		2.4020	2.0896	2.0923	2.5936	1.1572
O3	1.4118	2.4020		2.0877	2.0136	0.9609	3.4257
H4	1.0922	2.0896	2.0877		1.7622	2.3587	3.1422
H5	1.0872	2.0923	2.0136	1.7622		2.8195	3.1619
H6	1.9495	2.5936	0.9609	2.3587	2.8195		3.4590
N7	2.6290	1.1572	3.4257	3.1422	3.1619	3.4590

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.387	C1	O3	H6	109.020
C2	C1	O3	112.782	C2	C1	H4	108.233
C2	C1	H5	108.749	O3	C1	H4	112.344
O3	C1	H5	106.654	H4	C1	H5	107.914

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.148
2	C	-0.213
3	O	-0.328
4	H	0.111
5	H	0.112
6	H	0.204
7	N	-0.035

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

	x	y	z	Total
	-2.433	1.184	1.281	2.994
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.265	1.202	-1.860
y	1.202	-20.900	-1.742
z	-1.860	-1.742	-22.108

Traceless
	x	y	z
x	-10.761	1.202	-1.860
y	1.202	6.286	-1.742
z	-1.860	-1.742	4.475

Polar
3z²-r²	8.949
x²-y²	-11.365
xy	1.202
xz	-1.860
yz	-1.742

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

	x	y	z
x	6.038	-0.409	-0.031
y	-0.409	4.205	-0.079
z	-0.031	-0.079	3.688

<r²> (average value of r²) Å²

<r²>	78.952
(<r²>)^1/2	8.885

	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: B2PLYP/Def2TZVPP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)