CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-31G(2df,p)

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/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-207.751038
Energy at 298.15K	-207.754432
HF Energy	-207.751038
Nuclear repulsion energy	102.530331

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/6-31G(2df,p)

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	3875	3711	44.74	56.85	0.26	0.41
2	A	3116	2984	3.60	76.72	0.40	0.58
3	A	3027	2899	23.07	104.59	0.15	0.26
4	A	2386	2285	0.57	56.46	0.23	0.37
5	A	1478	1416	3.95	12.00	0.65	0.79
6	A	1420	1360	46.84	5.94	0.75	0.86
7	A	1377	1319	2.04	5.28	0.69	0.81
8	A	1227	1175	12.21	4.65	0.55	0.71
9	A	1119	1071	100.10	4.55	0.29	0.45
10	A	990	948	19.33	0.57	0.35	0.52
11	A	911	873	12.97	2.23	0.13	0.22
12	A	595	570	1.04	1.60	0.25	0.40
13	A	401	384	35.28	1.04	0.73	0.84
14	A	311	298	100.64	3.05	0.75	0.85
15	A	220	210	11.09	3.43	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11226.1 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 10751.2 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 HSEh1PBE/6-31G(2df,p)

A	B	C
1.13656	0.16223	0.14723

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

Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	0.583	0.038
C2	0.821	0.114	-0.006
O3	-1.502	-0.451	-0.109
H4	-0.708	1.155	0.968
H5	-0.732	1.278	-0.793
H6	-1.382	-1.070	0.614
N7	1.906	-0.278	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4697	1.3989	1.1002	1.0943	1.9296	2.6234
C2	1.4697		2.3924	2.0900	2.0932	2.5765	1.1540
O3	1.3989	2.3924		2.0906	2.0121	0.9602	3.4136
H4	1.1002	2.0900	2.0906		1.7650	2.3520	3.1385
H5	1.0943	2.0932	2.0121	1.7650		2.8135	3.1592
H6	1.9296	2.5765	0.9602	2.3520	2.8135		3.4400
N7	2.6234	1.1540	3.4136	3.1385	3.1592	3.4400

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.225	C1	O3	H6	108.322
C2	C1	O3	113.000	C2	C1	H4	107.970
C2	C1	H5	108.561	O3	C1	H4	113.013
O3	C1	H5	106.975	H4	C1	H5	107.079

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.195
2	C	0.245
3	O	-0.417
4	H	0.168
5	H	0.192
6	H	0.320
7	N	-0.311

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

	x	y	z	Total
	-2.485	1.055	1.233	2.968
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.990	1.224	-1.751
y	1.224	-20.243	-1.690
z	-1.751	-1.690	-21.375

Traceless
	x	y	z
x	-10.181	1.224	-1.751
y	1.224	5.939	-1.690
z	-1.751	-1.690	4.241

Polar
3z²-r²	8.483
x²-y²	-10.747
xy	1.224
xz	-1.751
yz	-1.690

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

	x	y	z
x	5.505	-0.432	-0.050
y	-0.432	3.795	-0.111
z	-0.050	-0.111	3.300

<r²> (average value of r²) Å²

<r²>	77.984
(<r²>)^1/2	8.831

	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/6-31G(2df,p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)