CCCBDB calculation results Page

using model chemistry: BLYP/STO-3G

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/STO-3G

Rotational Constants (cm^-1) from geometry optimized at BLYP/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-205.135145
Energy at 298.15K	-205.138145
HF Energy	-205.135145
Nuclear repulsion energy	97.653036

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/STO-3G

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	3497	3235	32.43	38.09	0.29	0.45
2	A	3260	3016	0.88	43.87	0.57	0.73
3	A	3121	2888	7.58	53.94	0.17	0.29
4	A	2224	2058	21.06	22.89	0.23	0.38
5	A	1558	1442	1.22	17.50	0.73	0.84
6	A	1530	1416	17.32	14.48	0.64	0.78
7	A	1379	1276	8.53	8.97	0.56	0.72
8	A	1244	1151	5.10	6.04	0.66	0.79
9	A	1029	952	13.94	3.65	0.24	0.38
10	A	961	889	17.21	0.73	0.70	0.82
11	A	837	774	9.95	2.11	0.25	0.39
12	A	537	497	3.47	2.16	0.29	0.45
13	A	411	381	59.28	3.99	0.72	0.84
14	A	283	262	21.49	4.59	0.75	0.86
15	A	182	169	2.71	2.04	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 11026.6 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 10201.8 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/STO-3G

A	B	C
1.00484	0.14846	0.13435

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.599	0.620	0.038
C2	0.862	0.148	-0.000
O3	-1.574	-0.491	-0.123
H4	-0.745	1.205	0.990
H5	-0.774	1.312	-0.825
H6	-1.381	-1.053	0.738
N7	1.988	-0.306	-0.021

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.5357	1.4866	1.1275	1.1204	1.9743	2.7479
C2	1.5357		2.5217	2.1634	2.1709	2.6491	1.2140
O3	1.4866	2.5217		2.1916	2.0938	1.0456	3.5679
H4	1.1275	2.1634	2.1916		1.8190	2.3594	3.2822
H5	1.1204	2.1709	2.0938	1.8190		2.8988	3.3007
H6	1.9743	2.6491	1.0456	2.3594	2.8988		3.5323
N7	2.7479	1.2140	3.5679	3.2822	3.3007	3.5323

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	175.845	C1	O3	H6	101.028
C2	C1	O3	113.095	C2	C1	H4	107.663
C2	C1	H5	108.630	O3	C1	H4	113.224
O3	C1	H5	106.011	H4	C1	H5	108.027

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.054
2	C	0.042
3	O	-0.192
4	H	0.095
5	H	0.110
6	H	0.176
7	N	-0.176

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

	x	y	z	Total
	-2.100	0.882	1.106	2.532
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.048	0.920	-1.434
y	0.920	-19.607	-1.227
z	-1.434	-1.227	-19.943

Traceless
	x	y	z
x	-8.273	0.920	-1.434
y	0.920	4.389	-1.227
z	-1.434	-1.227	3.884

Polar
3z²-r²	7.768
x²-y²	-8.441
xy	0.920
xz	-1.434
yz	-1.227

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

	x	y	z
x	3.676	-0.218	-0.058
y	-0.218	2.123	-0.262
z	-0.058	-0.262	1.657

<r²> (average value of r²) Å²

<r²>	82.862
(<r²>)^1/2	9.103

	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/STO-3G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)