CCCBDB calculation results Page

using model chemistry: HF/6-31+G**

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/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at HF/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31+G**

	hartrees
Energy at 0K	-206.783800
Energy at 298.15K	-206.787339
HF Energy	-206.783800
Nuclear repulsion energy	103.061235

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/6-31+G**

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	4176	3776	84.58	53.12	0.24	0.39
2	A	3302	2985	6.37	72.77	0.47	0.64
3	A	3222	2914	25.52	107.57	0.12	0.22
4	A	2604	2355	1.95	60.78	0.16	0.27
5	A	1626	1470	1.89	9.84	0.73	0.85
6	A	1539	1391	61.02	3.35	0.73	0.84
7	A	1484	1342	8.59	4.71	0.75	0.86
8	A	1316	1190	28.94	2.04	0.58	0.74
9	A	1215	1099	128.85	8.47	0.32	0.48
10	A	1077	974	31.80	0.62	0.51	0.67
11	A	951	860	32.79	3.53	0.13	0.23
12	A	635	574	1.02	2.58	0.33	0.50
13	A	420	380	39.00	2.99	0.75	0.86
14	A	331	299	153.27	3.13	0.75	0.86
15	A	243	219	15.92	5.31	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12069.5 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 10913.2 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/6-31+G**

A	B	C
1.16573	0.16224	0.14766

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

Geometric Data calculated at HF/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	0.583	0.037
C2	0.829	0.097	-0.004
O3	-1.497	-0.443	-0.111
H4	-0.709	1.129	0.964
H5	-0.719	1.268	-0.786
H6	-1.452	-1.052	0.609
N7	1.903	-0.270	-0.014

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4854	1.3878	1.0848	1.0802	1.9416	2.6205
C2	1.4854		2.3906	2.0902	2.0924	2.6268	1.1352
O3	1.3878	2.3906		2.0615	1.9961	0.9441	3.4062
H4	1.0848	2.0902	2.0615		1.7557	2.3314	3.1207
H5	1.0802	2.0924	1.9961	1.7557		2.8036	3.1365
H6	1.9416	2.6268	0.9441	2.3314	2.8036		3.5011
N7	2.6205	1.1352	3.4062	3.1207	3.1365	3.5011

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.884	C1	O3	H6	111.311
C2	C1	O3	112.571	C2	C1	H4	107.809
C2	C1	H5	108.250	O3	C1	H4	112.386
O3	C1	H5	107.305	H4	C1	H5	108.375

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.119
2	C	0.163
3	O	-0.559
4	H	0.160
5	H	0.182
6	H	0.373
7	N	-0.438

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

	x	y	z	Total
	-2.621	1.350	1.530	3.322
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.076	1.201	-2.319
y	1.201	-20.870	-1.919
z	-2.319	-1.919	-22.115

Traceless
	x	y	z
x	-11.583	1.201	-2.319
y	1.201	6.725	-1.919
z	-2.319	-1.919	4.858

Polar
3z²-r²	9.715
x²-y²	-12.205
xy	1.201
xz	-2.319
yz	-1.919

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

	x	y	z
x	5.496	-0.461	-0.047
y	-0.461	3.695	-0.059
z	-0.047	-0.059	3.260

<r²> (average value of r²) Å²

<r²>	78.544
(<r²>)^1/2	8.862

	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/6-31+G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)