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	-207.661038
Energy at 298.15K	-207.664400
HF Energy	-207.661038
Nuclear repulsion energy	101.364878

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	3687	3527	20.70	81.85	0.29	0.45
2	A	3163	3025	2.48	86.09	0.42	0.59
3	A	3061	2928	22.49	117.97	0.15	0.27
4	A	2345	2243	0.26	53.31	0.27	0.42
5	A	1528	1462	8.07	19.26	0.65	0.79
6	A	1420	1358	16.70	10.87	0.73	0.84
7	A	1382	1322	7.32	10.87	0.75	0.86
8	A	1239	1185	21.69	5.04	0.67	0.80
9	A	1045	999	60.13	8.28	0.35	0.51
10	A	997	954	47.31	0.92	0.73	0.85
11	A	922	882	32.72	3.30	0.09	0.17
12	A	584	559	4.84	2.17	0.30	0.46
13	A	397	380	85.76	1.87	0.72	0.83
14	A	308	295	126.93	8.01	0.75	0.86
15	A	214	204	6.65	5.59	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11146.4 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 10662.6 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
1.08576	0.15998	0.14459

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	-0.557	0.603	0.037
C2	0.827	0.127	-0.001
O3	-1.517	-0.458	-0.112
H4	-0.714	1.174	0.963
H5	-0.738	1.277	-0.802
H6	-1.449	-1.090	0.629
N7	1.917	-0.296	-0.016

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4641	1.4384	1.0985	1.0917	2.0027	2.6333
C2	1.4641		2.4180	2.0970	2.1007	2.6565	1.1697
O3	1.4384	2.4180		2.1126	2.0235	0.9755	3.4387
H4	1.0985	2.0970	2.1126		1.7681	2.4034	3.1688
H5	1.0917	2.1007	2.0235	1.7681		2.8557	3.1847
H6	2.0027	2.6565	0.9755	2.4034	2.8557		3.5179
N7	2.6333	1.1697	3.4387	3.1688	3.1847	3.5179

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.614	C1	O3	H6	110.658
C2	C1	O3	112.826	C2	C1	H4	108.995
C2	C1	H5	109.697	O3	C1	H4	112.076
O3	C1	H5	105.397	H4	C1	H5	107.663

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.122
2	C	0.157
3	O	-0.592
4	H	0.213
5	H	0.247
6	H	0.388
7	N	-0.290

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

	x	y	z	Total
	-2.110	1.267	1.639	2.957
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.498	1.322	-2.482
y	1.322	-20.279	-1.963
z	-2.482	-1.963	-21.717

Traceless
	x	y	z
x	-11.500	1.322	-2.482
y	1.322	6.829	-1.963
z	-2.482	-1.963	4.671

Polar
3z²-r²	9.342
x²-y²	-12.219
xy	1.322
xz	-2.482
yz	-1.963

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

	x	y	z
x	5.216	-0.437	-0.027
y	-0.437	3.404	-0.177
z	-0.027	-0.177	2.813

<r²> (average value of r²) Å²

<r²>	79.599
(<r²>)^1/2	8.922

	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)