CCCBDB calculation results Page

using model chemistry: BLYP/6-311G*

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 BLYP/6-311G*

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-207.955011
Energy at 298.15K	-207.958306
HF Energy	-207.955011
Nuclear repulsion energy	101.255700

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 BLYP/6-311G*

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	3613	3604	12.84	73.72	0.30	0.47
2	A	3022	3015	7.39	92.47	0.35	0.52
3	A	2921	2913	35.58	122.19	0.19	0.32
4	A	2251	2246	0.07	67.53	0.24	0.38
5	A	1456	1453	3.87	13.79	0.65	0.79
6	A	1391	1387	41.74	8.50	0.73	0.84
7	A	1341	1338	1.21	7.27	0.74	0.85
8	A	1201	1198	23.21	4.19	0.62	0.76
9	A	996	994	68.31	7.07	0.31	0.47
10	A	964	962	44.98	0.55	0.75	0.86
11	A	864	862	14.55	1.66	0.13	0.23
12	A	561	560	2.47	2.18	0.24	0.39
13	A	393	392	81.33	1.25	0.72	0.84
14	A	305	304	78.18	4.87	0.75	0.86
15	A	208	208	7.26	4.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10743.8 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 10716.9 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 BLYP/6-311G*

A	B	C
1.09203	0.15894	0.14391

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.569	0.599	0.038
C2	0.833	0.124	-0.007
O3	-1.521	-0.460	-0.112
H4	-0.715	1.169	0.974
H5	-0.745	1.286	-0.800
H6	-1.409	-1.079	0.635
N7	1.922	-0.290	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4806	1.4320	1.1056	1.0983	1.9685	2.6446
C2	1.4806		2.4281	2.1096	2.1138	2.6241	1.1647
O3	1.4320	2.4281		2.1175	2.0309	0.9761	3.4485
H4	1.1056	2.1096	2.1175		1.7781	2.3769	3.1713
H5	1.0983	2.1138	2.0309	1.7781		2.8444	3.1954
H6	1.9685	2.6241	0.9761	2.3769	2.8444		3.4838
N7	2.6446	1.1647	3.4485	3.1713	3.1954	3.4838

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.451	C1	O3	H6	108.166
C2	C1	O3	112.941	C2	C1	H4	108.446
C2	C1	H5	109.207	O3	C1	H4	112.479
O3	C1	H5	106.007	H4	C1	H5	107.572

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.215
2	C	0.049
3	O	-0.495
4	H	0.226
5	H	0.247
6	H	0.378
7	N	-0.189

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

	x	y	z	Total
	-2.294	1.099	1.389	2.898
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.933	1.270	-2.032
y	1.270	-20.783	-1.826
z	-2.032	-1.826	-21.926

Traceless
	x	y	z
x	-10.579	1.270	-2.032
y	1.270	6.147	-1.826
z	-2.032	-1.826	4.432

Polar
3z²-r²	8.863
x²-y²	-11.150
xy	1.270
xz	-2.032
yz	-1.826

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

	x	y	z
x	5.767	-0.446	-0.046
y	-0.446	3.852	-0.144
z	-0.046	-0.144	3.242

<r²> (average value of r²) Å²

<r²>	79.870
(<r²>)^1/2	8.937

	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: BLYP/6-311G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)