CCCBDB calculation results Page

using model chemistry: HSEh1PBE/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 HSEh1PBE/3-21G*

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-206.581715
Energy at 298.15K	-206.585231
HF Energy	-206.581715
Nuclear repulsion energy	101.339920

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 HSEh1PBE/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	3537	3395	8.44	81.04	0.31	0.47
2	A	3138	3012	2.19	83.40	0.40	0.57
3	A	3040	2918	22.52	103.20	0.19	0.33
4	A	2370	2275	0.18	42.41	0.27	0.43
5	A	1543	1481	8.32	21.11	0.67	0.80
6	A	1419	1362	21.98	12.77	0.75	0.86
7	A	1401	1345	1.49	10.77	0.74	0.85
8	A	1274	1223	21.88	5.99	0.67	0.80
9	A	1035	993	32.40	7.19	0.34	0.51
10	A	994	954	58.54	1.25	0.73	0.85
11	A	910	873	25.11	1.94	0.09	0.17
12	A	618	594	2.31	2.25	0.29	0.45
13	A	467	448	39.01	1.79	0.73	0.84
14	A	347	333	143.06	8.20	0.75	0.85
15	A	234	224	6.21	4.10	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11163.0 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 10715.4 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 HSEh1PBE/3-21G*

A	B	C
1.08155	0.16018	0.14478

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

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.553	0.604	0.038
C2	0.827	0.123	0.002
O3	-1.523	-0.459	-0.114
H4	-0.693	1.191	0.958
H5	-0.719	1.274	-0.810
H6	-1.418	-1.076	0.656
N7	1.911	-0.298	-0.019

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4624	1.4467	1.1005	1.0936	1.9873	2.6246
C2	1.4624		2.4245	2.0898	2.0917	2.6280	1.1626
O3	1.4467	2.4245		2.1352	2.0331	0.9920	3.4394
H4	1.1005	2.0898	2.1352		1.7705	2.3986	3.1547
H5	1.0936	2.0917	2.0331	1.7705		2.8561	3.1644
H6	1.9873	2.6280	0.9920	2.3986	2.8561		3.4846
N7	2.6246	1.1626	3.4394	3.1547	3.1644	3.4846

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.926	C1	O3	H6	107.699
C2	C1	O3	112.900	C2	C1	H4	108.428
C2	C1	H5	108.985	O3	C1	H4	113.222
O3	C1	H5	105.484	H4	C1	H5	107.596

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.235
2	C	0.332
3	O	-0.535
4	H	0.255
5	H	0.296
6	H	0.366
7	N	-0.479

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

	x	y	z	Total
	-2.045	1.144	1.513	2.789
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.579	1.235	-2.203
y	1.235	-20.318	-1.860
z	-2.203	-1.860	-21.522

Traceless
	x	y	z
x	-10.659	1.235	-2.203
y	1.235	6.232	-1.860
z	-2.203	-1.860	4.427

Polar
3z²-r²	8.853
x²-y²	-11.261
xy	1.235
xz	-2.203
yz	-1.860

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

	x	y	z
x	4.772	-0.370	-0.041
y	-0.370	3.187	-0.204
z	-0.041	-0.204	2.638

<r²> (average value of r²) Å²

<r²>	79.264
(<r²>)^1/2	8.903

	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: HSEh1PBE/3-21G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)