CCCBDB calculation results Page

using model chemistry: HF/LANL2DZ

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 HF/LANL2DZ

Rotational Constants (cm^-1) from geometry optimized at HF/LANL2DZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/LANL2DZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-206.706451
Energy at 298.15K	-206.709994
HF Energy	-206.706451
Nuclear repulsion energy	101.871702

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 HF/LANL2DZ

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	4060	3653	54.32	73.20	0.30	0.46
2	A	3368	3031	8.83	72.67	0.44	0.61
3	A	3275	2947	36.99	121.76	0.10	0.18
4	A	2530	2277	1.38	50.35	0.18	0.31
5	A	1646	1482	6.60	12.53	0.73	0.84
6	A	1536	1382	26.40	4.98	0.67	0.80
7	A	1464	1318	11.59	10.82	0.73	0.84
8	A	1319	1187	35.68	2.77	0.75	0.86
9	A	1151	1036	106.88	16.57	0.37	0.54
10	A	1083	974	57.58	0.55	0.73	0.85
11	A	963	867	48.14	5.17	0.10	0.18
12	A	636	572	2.14	3.66	0.30	0.46
13	A	428	385	28.60	4.66	0.75	0.86
14	A	324	292	237.55	6.70	0.75	0.86
15	A	255	229	13.10	7.70	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12018.7 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 10815.6 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 HF/LANL2DZ

A	B	C
1.13072	0.15911	0.14445

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.558	0.600	0.037
C2	0.834	0.099	0.001
O3	-1.520	-0.443	-0.109
H4	-0.703	1.151	0.956
H5	-0.715	1.266	-0.794
H6	-1.515	-1.087	0.594
N7	1.920	-0.283	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4801	1.4264	1.0819	1.0761	2.0179	2.6315
C2	1.4801		2.4184	2.0935	2.0959	2.6975	1.1514
O3	1.4264	2.4184		2.0842	2.0093	0.9534	3.4455
H4	1.0819	2.0935	2.0842		1.7541	2.4084	3.1438
H5	1.0761	2.0959	2.0093	1.7541		2.8464	3.1541
H6	2.0179	2.6975	0.9534	2.4084	2.8464		3.5804
N7	2.6315	1.1514	3.4455	3.1438	3.1541	3.5804

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	179.300	C1	O3	H6	114.512
C2	C1	O3	112.612	C2	C1	H4	108.605
C2	C1	H5	109.138	O3	C1	H4	111.656
O3	C1	H5	105.972	H4	C1	H5	108.750

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.121
2	C	-0.067
3	O	-0.596
4	H	0.209
5	H	0.241
6	H	0.403
7	N	-0.070

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

	x	y	z	Total
	-2.258	1.424	1.796	3.217
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.232	1.458	-2.825
y	1.458	-20.699	-2.018
z	-2.825	-2.018	-22.225

Traceless
	x	y	z
x	-12.769	1.458	-2.825
y	1.458	7.529	-2.018
z	-2.825	-2.018	5.240

Polar
3z²-r²	10.480
x²-y²	-13.532
xy	1.458
xz	-2.825
yz	-2.018

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

	x	y	z
x	4.965	-0.409	-0.027
y	-0.409	3.193	-0.171
z	-0.027	-0.171	2.696

<r²> (average value of r²) Å²

<r²>	80.168
(<r²>)^1/2	8.954

	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: HF/LANL2DZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)