CCCBDB calculation results Page

using model chemistry: HF/TZVP

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/TZVP

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

Geometric Data calculated at HF/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-206.844485
Energy at 298.15K	-206.848045
HF Energy	-206.844485
Nuclear repulsion energy	103.351067

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/TZVP

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	4148	3769	77.09	53.90	0.26	0.41
2	A	3283	2983	6.69	71.35	0.42	0.59
3	A	3206	2913	26.10	109.55	0.12	0.21
4	A	2605	2367	1.55	56.24	0.17	0.29
5	A	1621	1473	2.85	8.77	0.71	0.83
6	A	1543	1402	60.27	3.07	0.73	0.84
7	A	1491	1355	6.83	5.06	0.74	0.85
8	A	1319	1198	25.13	2.05	0.64	0.78
9	A	1204	1094	122.77	8.00	0.36	0.52
10	A	1080	981	28.69	0.37	0.63	0.78
11	A	945	858	31.60	2.51	0.14	0.25
12	A	637	579	0.91	2.78	0.30	0.46
13	A	421	382	41.93	2.58	0.74	0.85
14	A	336	305	142.89	3.80	0.74	0.85
15	A	245	223	15.11	5.41	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12041.9 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 10941.2 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 HF/TZVP

A	B	C
1.17185	0.16308	0.14843

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

Geometric Data calculated at HF/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	0.581	0.037
C2	0.830	0.096	-0.005
O3	-1.498	-0.440	-0.110
H4	-0.699	1.128	0.965
H5	-0.711	1.269	-0.783
H6	-1.437	-1.051	0.605
N7	1.895	-0.270	-0.014

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4818	1.3877	1.0841	1.0792	1.9337	2.6084
C2	1.4818		2.3905	2.0833	2.0870	2.6125	1.1267
O3	1.3877	2.3905		2.0616	1.9977	0.9428	3.3985
H4	1.0841	2.0833	2.0616		1.7530	2.3280	3.1050
H5	1.0792	2.0870	1.9977	1.7530		2.7991	3.1229
H6	1.9337	2.6125	0.9428	2.3280	2.7991		3.4782
N7	2.6084	1.1267	3.3985	3.1050	3.1229	3.4782

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.866	C1	O3	H6	110.693
C2	C1	O3	112.791	C2	C1	H4	107.555
C2	C1	H5	108.129	O3	C1	H4	112.453
O3	C1	H5	107.492	H4	C1	H5	108.258

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.041
2	C	-0.037
3	O	-0.408
4	H	0.116
5	H	0.128
6	H	0.288
7	N	-0.129

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

	x	y	z	Total
	-2.574	1.299	1.486	3.244
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.868	1.239	-2.234
y	1.239	-20.751	-1.856
z	-2.234	-1.856	-21.932

Traceless
	x	y	z
x	-11.527	1.239	-2.234
y	1.239	6.649	-1.856
z	-2.234	-1.856	4.878

Polar
3z²-r²	9.755
x²-y²	-12.117
xy	1.239
xz	-2.234
yz	-1.856

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

	x	y	z
x	5.340	-0.455	-0.041
y	-0.455	3.616	-0.088
z	-0.041	-0.088	3.178

<r²> (average value of r²) Å²

<r²>	78.097
(<r²>)^1/2	8.837

	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/TZVP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)