CCCBDB calculation results Page

using model chemistry: HF/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 HF/cc-pVDZ

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

Geometric Data calculated at HF/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-206.788583
Energy at 298.15K	-206.792151
HF Energy	-206.788583
Nuclear repulsion energy	103.043584

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/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	4138	3757	83.37	53.87	0.29	0.45
2	A	3297	2994	8.68	77.57	0.47	0.64
3	A	3214	2918	29.15	111.18	0.13	0.23
4	A	2606	2367	1.83	44.88	0.22	0.36
5	A	1602	1454	1.89	10.35	0.71	0.83
6	A	1536	1395	71.80	3.28	0.70	0.82
7	A	1488	1351	4.65	4.08	0.75	0.86
8	A	1320	1199	23.71	2.30	0.68	0.81
9	A	1220	1108	118.18	6.97	0.38	0.55
10	A	1074	975	21.77	0.62	0.53	0.69
11	A	954	866	28.91	2.91	0.15	0.25
12	A	637	579	0.63	2.06	0.31	0.47
13	A	428	388	42.76	1.55	0.74	0.85
14	A	340	309	122.72	4.28	0.75	0.86
15	A	243	220	12.42	4.63	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12048.1 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 10939.7 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/cc-pVDZ

A	B	C
1.16164	0.16248	0.14784

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	0.581	0.037
C2	0.828	0.101	-0.005
O3	-1.496	-0.445	-0.111
H4	-0.708	1.136	0.968
H5	-0.721	1.272	-0.789
H6	-1.426	-1.049	0.614
N7	1.902	-0.270	-0.014

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4846	1.3859	1.0919	1.0868	1.9266	2.6207
C2	1.4846		2.3899	2.0922	2.0942	2.6048	1.1362
O3	1.3859	2.3899		2.0702	2.0023	0.9467	3.4043
H4	1.0919	2.0922	2.0702		1.7624	2.3271	3.1230
H5	1.0868	2.0942	2.0023	1.7624		2.8025	3.1395
H6	1.9266	2.6048	0.9467	2.3271	2.8025		3.4752
N7	2.6207	1.1362	3.4043	3.1230	3.1395	3.4752

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.853	C1	O3	H6	109.939
C2	C1	O3	112.679	C2	C1	H4	107.613
C2	C1	H5	108.060	O3	C1	H4	112.792
O3	C1	H5	107.526	H4	C1	H5	107.982

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.293
2	C	-0.120
3	O	-0.338
4	H	0.069
5	H	0.089
6	H	0.167
7	N	-0.160

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

	x	y	z	Total
	-2.586	1.218	1.392	3.179
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.913	1.145	-2.068
y	1.145	-20.590	-1.766
z	-2.068	-1.766	-21.694

Traceless
	x	y	z
x	-10.770	1.145	-2.068
y	1.145	6.213	-1.766
z	-2.068	-1.766	4.557

Polar
3z²-r²	9.115
x²-y²	-11.322
xy	1.145
xz	-2.068
yz	-1.766

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

	x	y	z
x	4.897	-0.410	-0.039
y	-0.410	3.363	-0.125
z	-0.039	-0.125	2.936

<r²> (average value of r²) Å²

<r²>	78.077
(<r²>)^1/2	8.836

	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/cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)