CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-31G**

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**

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

Geometric Data calculated at HSEh1PBE/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-207.739477
Energy at 298.15K	-207.742861
HF Energy	-207.739477
Nuclear repulsion energy	102.298754

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**

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	3876	3699	40.65	65.71	0.27	0.43
2	A	3132	2988	4.30	82.65	0.42	0.59
3	A	3039	2900	25.78	112.22	0.15	0.27
4	A	2395	2285	0.42	53.49	0.27	0.43
5	A	1492	1423	3.62	15.48	0.66	0.80
6	A	1420	1355	47.99	8.00	0.74	0.85
7	A	1384	1321	1.33	7.01	0.73	0.84
8	A	1229	1173	15.57	5.06	0.60	0.75
9	A	1123	1071	108.11	5.13	0.31	0.48
10	A	991	946	22.15	0.63	0.42	0.59
11	A	914	872	16.19	2.04	0.17	0.29
12	A	592	565	2.33	1.72	0.32	0.49
13	A	402	383	62.97	1.29	0.72	0.84
14	A	314	299	96.66	5.11	0.75	0.86
15	A	215	205	8.87	4.56	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11257.5 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 10743.1 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**

A	B	C
1.12925	0.16159	0.14664

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.585	0.038
C2	0.822	0.118	-0.007
O3	-1.503	-0.453	-0.112
H4	-0.710	1.155	0.969
H5	-0.734	1.279	-0.793
H6	-1.400	-1.062	0.628
N7	1.910	-0.280	-0.014

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4724	1.4014	1.1001	1.0939	1.9344	2.6307
C2	1.4724		2.3963	2.0914	2.0943	2.5943	1.1587
O3	1.4014	2.3963		2.0935	2.0138	0.9631	3.4189
H4	1.1001	2.0914	2.0935		1.7660	2.3462	3.1451
H5	1.0939	2.0943	2.0138	1.7660		2.8176	3.1665
H6	1.9344	2.5943	0.9631	2.3462	2.8176		3.4612
N7	2.6307	1.1587	3.4189	3.1451	3.1665	3.4612

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.918	C1	O3	H6	108.361
C2	C1	O3	112.970	C2	C1	H4	107.902
C2	C1	H5	108.485	O3	C1	H4	113.077
O3	C1	H5	106.966	H4	C1	H5	107.203

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.039
2	C	0.320
3	O	-0.518
4	H	0.167
5	H	0.194
6	H	0.335
7	N	-0.461

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

	x	y	z	Total
	-2.418	1.111	1.367	2.992
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.231	1.221	-1.974
y	1.221	-20.273	-1.782
z	-1.974	-1.782	-21.462

Traceless
	x	y	z
x	-10.363	1.221	-1.974
y	1.221	6.073	-1.782
z	-1.974	-1.782	4.290

Polar
3z²-r²	8.580
x²-y²	-10.958
xy	1.221
xz	-1.974
yz	-1.782

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

	x	y	z
x	5.299	-0.474	-0.039
y	-0.474	3.514	-0.137
z	-0.039	-0.137	3.007

<r²> (average value of r²) Å²

<r²>	78.331
(<r²>)^1/2	8.850

	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**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)