CCCBDB calculation results Page

using model chemistry: HF/3-21G*

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/3-21G*

Rotational Constants (cm^-1) from geometry optimized at HF/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-205.612263
Energy at 298.15K	-205.615916
HF Energy	-205.612263
Nuclear repulsion energy	102.308511

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/3-21G*

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	3864	3488	29.47	81.59	0.32	0.49
2	A	3307	2985	4.10	79.32	0.45	0.62
3	A	3229	2914	20.26	96.54	0.17	0.29
4	A	2593	2340	0.05	31.53	0.26	0.41
5	A	1670	1507	4.26	18.83	0.70	0.82
6	A	1530	1381	14.37	8.68	0.69	0.82
7	A	1497	1351	14.21	12.02	0.75	0.86
8	A	1364	1231	30.21	3.71	0.73	0.84
9	A	1123	1014	41.84	12.60	0.36	0.53
10	A	1075	971	79.56	1.58	0.53	0.69
11	A	949	857	41.80	2.34	0.10	0.19
12	A	662	597	1.25	2.62	0.30	0.46
13	A	488	440	23.67	2.99	0.74	0.85
14	A	355	321	195.95	7.64	0.75	0.86
15	A	261	236	8.04	5.36	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 11982.9 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 10815.8 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/3-21G*

A	B	C
1.10576	0.16231	0.14679

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

Geometric Data calculated at HF/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.552	0.604	0.037
C2	0.831	0.112	0.003
O3	-1.509	-0.452	-0.113
H4	-0.698	1.163	0.953
H5	-0.711	1.269	-0.797
H6	-1.463	-1.067	0.632
N7	1.896	-0.291	-0.017

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4683	1.4333	1.0831	1.0781	1.9947	2.6066
C2	1.4683		2.4102	2.0849	2.0872	2.6555	1.1384
O3	1.4333	2.4102		2.0981	2.0166	0.9671	3.4101
H4	1.0831	2.0849	2.0981		1.7527	2.3798	3.1279
H5	1.0781	2.0872	2.0166	1.7527		2.8399	3.1364
H6	1.9947	2.6555	0.9671	2.3798	2.8399		3.5081
N7	2.6066	1.1384	3.4101	3.1279	3.1364	3.5081

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.802	C1	O3	H6	110.896
C2	C1	O3	112.323	C2	C1	H4	108.660
C2	C1	H5	109.141	O3	C1	H4	112.230
O3	C1	H5	105.965	H4	C1	H5	108.393

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.087
2	C	0.294
3	O	-0.650
4	H	0.250
5	H	0.291
6	H	0.393
7	N	-0.492

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

	x	y	z	Total
	-2.112	1.375	1.664	3.020
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.665	1.267	-2.499
y	1.267	-20.482	-1.921
z	-2.499	-1.921	-21.736

Traceless
	x	y	z
x	-11.556	1.267	-2.499
y	1.267	6.719	-1.921
z	-2.499	-1.921	4.837

Polar
3z²-r²	9.675
x²-y²	-12.183
xy	1.267
xz	-2.499
yz	-1.921

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

	x	y	z
x	4.378	-0.361	-0.059
y	-0.361	2.973	-0.204
z	-0.059	-0.204	2.496

<r²> (average value of r²) Å²

<r²>	78.724
(<r²>)^1/2	8.873

	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/3-21G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)