CCCBDB calculation results Page

using model chemistry: BLYP/aug-cc-pVDZ

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/aug-cc-pVDZ

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-207.936244
Energy at 298.15K	-207.939454
HF Energy	-207.936244
Nuclear repulsion energy	100.831618

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/aug-cc-pVDZ

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	3653	3646	33.71	75.17	0.17	0.29
2	A	3026	3021	2.84	88.08	0.35	0.52
3	A	2940	2935	24.33	136.75	0.12	0.21
4	A	2236	2232	0.10	96.21	0.16	0.28
5	A	1415	1412	3.97	9.21	0.58	0.74
6	A	1356	1354	38.31	3.75	0.71	0.83
7	A	1295	1293	1.78	3.50	0.52	0.69
8	A	1171	1169	15.99	3.22	0.29	0.45
9	A	991	989	83.91	8.87	0.25	0.40
10	A	946	944	27.02	0.47	0.36	0.53
11	A	865	863	12.94	3.23	0.07	0.13
12	A	551	550	1.41	2.07	0.12	0.22
13	A	355	354	39.56	0.61	0.74	0.85
14	A	279	278	86.62	1.71	0.75	0.86
15	A	202	201	8.77	2.53	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10640.2 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 10620.0 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 BLYP/aug-cc-pVDZ

A	B	C
1.08774	0.15753	0.14265

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	0.602	0.039
C2	0.833	0.120	-0.007
O3	-1.530	-0.459	-0.109
H4	-0.717	1.168	0.982
H5	-0.746	1.291	-0.806
H6	-1.397	-1.104	0.611
N7	1.932	-0.288	-0.016

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4835	1.4383	1.1099	1.1044	1.9802	2.6562
C2	1.4835		2.4347	2.1159	2.1209	2.6173	1.1731
O3	1.4383	2.4347		2.1211	2.0400	0.9765	3.4676
H4	1.1099	2.1159	2.1211		1.7927	2.4008	3.1836
H5	1.1044	2.1209	2.0400	1.7927		2.8580	3.2075
H6	1.9802	2.6173	0.9765	2.4008	2.8580		3.4839
N7	2.6562	1.1731	3.4676	3.1836	3.2075	3.4839

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.018	C1	O3	H6	108.667
C2	C1	O3	112.871	C2	C1	H4	108.494
C2	C1	H5	109.210	O3	C1	H4	112.051
O3	C1	H5	105.955	H4	C1	H5	108.112

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.280
2	C	-0.164
3	O	-0.359
4	H	-0.299
5	H	-0.382
6	H	0.071
7	N	-0.146

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

	x	y	z	Total
	-2.398	1.231	1.212	2.955
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.797	1.141	-1.762
y	1.141	-21.261	-1.748
z	-1.762	-1.748	-22.531

Traceless
	x	y	z
x	-10.901	1.141	-1.762
y	1.141	6.403	-1.748
z	-1.762	-1.748	4.498

Polar
3z²-r²	8.996
x²-y²	-11.536
xy	1.141
xz	-1.762
yz	-1.748

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

	x	y	z
x	7.103	-0.402	-0.051
y	-0.402	4.945	-0.034
z	-0.051	-0.034	4.351

<r²> (average value of r²) Å²

<r²>	80.803
(<r²>)^1/2	8.989

	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/aug-cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)