CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-311G**

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/6-311G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-207.792647
Energy at 298.15K	-207.796048
HF Energy	-207.792647
Nuclear repulsion energy	102.581881

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/6-311G**

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	3878	3724	48.62	58.35	0.28	0.43
2	A	3121	2997	3.63	82.48	0.38	0.55
3	A	3030	2910	24.87	118.06	0.15	0.26
4	A	2384	2290	0.55	60.63	0.24	0.38
5	A	1482	1423	5.26	11.49	0.68	0.81
6	A	1421	1365	43.67	6.13	0.72	0.84
7	A	1378	1324	1.03	4.88	0.75	0.86
8	A	1230	1181	16.81	3.50	0.60	0.75
9	A	1111	1067	105.71	5.37	0.33	0.50
10	A	991	952	19.07	0.59	0.45	0.62
11	A	913	877	15.87	1.89	0.12	0.22
12	A	595	572	2.13	1.94	0.27	0.42
13	A	399	383	56.90	1.20	0.73	0.84
14	A	314	302	97.87	4.25	0.75	0.85
15	A	218	209	9.42	4.20	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11232.8 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 10788.0 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/6-311G**

A	B	C
1.13286	0.16257	0.14746

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.569	0.585	0.038
C2	0.821	0.116	-0.006
O3	-1.502	-0.451	-0.110
H4	-0.704	1.153	0.969
H5	-0.726	1.277	-0.792
H6	-1.388	-1.067	0.617
N7	1.902	-0.280	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4677	1.4024	1.0985	1.0921	1.9332	2.6187
C2	1.4677		2.3935	2.0863	2.0884	2.5822	1.1514
O3	1.4024	2.3935		2.0910	2.0132	0.9600	3.4097
H4	1.0985	2.0863	2.0910		1.7655	2.3493	3.1328
H5	1.0921	2.0884	2.0132	1.7655		2.8142	3.1528
H6	1.9332	2.5822	0.9600	2.3493	2.8142		3.4411
N7	2.6187	1.1514	3.4097	3.1328	3.1528	3.4411

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.029	C1	O3	H6	108.372
C2	C1	O3	112.993	C2	C1	H4	107.917
C2	C1	H5	108.449	O3	C1	H4	112.896
O3	C1	H5	106.960	H4	C1	H5	107.402

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.021
2	C	0.033
3	O	-0.368
4	H	0.156
5	H	0.169
6	H	0.252
7	N	-0.263

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

	x	y	z	Total
	-2.414	1.145	1.342	2.989
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.685	1.196	-1.933
y	1.196	-20.476	-1.758
z	-1.933	-1.758	-21.680

Traceless
	x	y	z
x	-10.607	1.196	-1.933
y	1.196	6.207	-1.758
z	-1.933	-1.758	4.400

Polar
3z²-r²	8.801
x²-y²	-11.209
xy	1.196
xz	-1.933
yz	-1.758

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

	x	y	z
x	5.492	-0.464	-0.040
y	-0.464	3.701	-0.120
z	-0.040	-0.120	3.159

<r²> (average value of r²) Å²

<r²>	78.150
(<r²>)^1/2	8.840

	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/6-311G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)