CCCBDB calculation results Page

using model chemistry: BLYP/6-31G(2df,p)

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/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-207.912548
Energy at 298.15K	-207.915843
HF Energy	-207.912548
Nuclear repulsion energy	101.276965

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/6-31G(2df,p)

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	3659	3639	22.42	65.96	0.26	0.42
2	A	3007	2990	5.91	84.53	0.36	0.53
3	A	2913	2897	29.75	108.03	0.18	0.31
4	A	2255	2243	0.09	61.54	0.23	0.37
5	A	1440	1432	2.52	14.32	0.63	0.77
6	A	1380	1372	42.14	7.62	0.75	0.86
7	A	1331	1324	1.92	7.14	0.67	0.80
8	A	1187	1180	15.20	5.28	0.55	0.71
9	A	1008	1002	70.31	6.19	0.27	0.42
10	A	960	955	33.81	0.50	0.65	0.79
11	A	865	860	11.62	2.11	0.13	0.24
12	A	563	560	1.26	1.75	0.23	0.38
13	A	388	386	38.35	1.01	0.73	0.84
14	A	301	299	84.15	3.62	0.75	0.86
15	A	213	212	8.23	3.40	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10734.2 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 10675.2 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/6-31G(2df,p)

A	B	C
1.09437	0.15904	0.14400

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	0.597	0.038
C2	0.830	0.123	-0.006
O3	-1.520	-0.461	-0.110
H4	-0.716	1.174	0.973
H5	-0.746	1.286	-0.803
H6	-1.383	-1.084	0.626
N7	1.923	-0.287	-0.016

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4803	1.4280	1.1079	1.1015	1.9565	2.6479
C2	1.4803		2.4236	2.1103	2.1145	2.5986	1.1681
O3	1.4280	2.4236		2.1193	2.0325	0.9741	3.4492
H4	1.1079	2.1103	2.1193		1.7794	2.3798	3.1750
H5	1.1015	2.1145	2.0325	1.7794		2.8398	3.1970
H6	1.9565	2.5986	0.9741	2.3798	2.8398		3.4611
N7	2.6479	1.1681	3.4492	3.1750	3.1970	3.4611

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.743	C1	O3	H6	107.567
C2	C1	O3	112.874	C2	C1	H4	108.384
C2	C1	H5	109.094	O3	C1	H4	112.768
O3	C1	H5	106.214	H4	C1	H5	107.298

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.181
2	C	0.267
3	O	-0.340
4	H	0.130
5	H	0.153
6	H	0.283
7	N	-0.311

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

	x	y	z	Total
	-2.399	1.033	1.177	2.865
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.022	1.234	-1.663
y	1.234	-20.492	-1.640
z	-1.663	-1.640	-21.520

Traceless
	x	y	z
x	-10.016	1.234	-1.663
y	1.234	5.779	-1.640
z	-1.663	-1.640	4.237

Polar
3z²-r²	8.473
x²-y²	-10.530
xy	1.234
xz	-1.663
yz	-1.640

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

	x	y	z
x	5.801	-0.435	-0.057
y	-0.435	3.946	-0.130
z	-0.057	-0.130	3.380

<r²> (average value of r²) Å²

<r²>	79.466
(<r²>)^1/2	8.914

	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/6-31G(2df,p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)