CCCBDB calculation results Page

using model chemistry: B3LYP/CEP-31G*

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 B3LYP/CEP-31G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-38.943479
Energy at 298.15K	-38.946777
HF Energy	-38.943479
Nuclear repulsion energy	54.347946

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 B3LYP/CEP-31G*

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	3792	3662	29.48	65.74	0.27	0.42
2	A	3138	3031	8.66	79.28	0.41	0.58
3	A	3048	2943	37.34	115.84	0.13	0.22
4	A	2343	2262	0.48	60.88	0.20	0.33
5	A	1480	1429	2.92	11.63	0.74	0.85
6	A	1411	1362	56.28	7.60	0.75	0.86
7	A	1361	1314	1.86	6.83	0.75	0.86
8	A	1212	1171	22.21	4.55	0.66	0.80
9	A	1070	1033	103.76	9.20	0.29	0.45
10	A	981	947	22.87	0.37	0.40	0.58
11	A	879	849	21.19	2.88	0.16	0.27
12	A	563	544	3.73	2.60	0.24	0.38
13	A	386	373	87.39	1.19	0.75	0.86
14	A	303	292	77.15	5.15	0.75	0.86
15	A	210	203	7.25	4.33	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11087.7 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 10707.4 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 B3LYP/CEP-31G*

A	B	C
1.09797	0.15558	0.14128

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.588	0.598	0.039
C2	0.838	0.117	-0.008
O3	-1.532	-0.460	-0.112
H4	-0.722	1.159	0.983
H5	-0.747	1.288	-0.803
H6	-1.409	-1.084	0.627
N7	1.947	-0.282	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.5053	1.4262	1.1064	1.1007	1.9623	2.6838
C2	1.5053		2.4414	2.1216	2.1258	2.6257	1.1788
O3	1.4262	2.4414		2.1159	2.0372	0.9748	3.4851
H4	1.1064	2.1216	2.1159		1.7914	2.3733	3.1932
H5	1.1007	2.1258	2.0372	1.7914		2.8482	3.2169
H6	1.9623	2.6257	0.9748	2.3733	2.8482		3.5100
N7	2.6838	1.1788	3.4851	3.1932	3.2169	3.5100

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.179	C1	O3	H6	108.148
C2	C1	O3	112.743	C2	C1	H4	107.666
C2	C1	H5	108.313	O3	C1	H4	112.719
O3	C1	H5	106.743	H4	C1	H5	108.508

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.150
2	C	-0.563
3	O	-0.428
4	H	0.174
5	H	0.201
6	H	0.378
7	N	0.388

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

	x	y	z	Total
	-2.354	1.193	1.430	3.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.070	1.061	-2.063
y	1.061	-20.407	-1.844
z	-2.063	-1.844	-21.700

Traceless
	x	y	z
x	-11.017	1.061	-2.063
y	1.061	6.478	-1.844
z	-2.063	-1.844	4.539

Polar
3z²-r²	9.077
x²-y²	-11.664
xy	1.061
xz	-2.063
yz	-1.844

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

	x	y	z
x	5.643	-0.441	-0.002
y	-0.441	3.690	-0.138
z	-0.002	-0.138	3.129

<r²> (average value of r²) Å²

<r²>	65.157
(<r²>)^1/2	8.072

	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: B3LYP/CEP-31G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)