CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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 PBEPBEultrafine/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/6-311+G(3df,2p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-311+G(3df,2p)

	hartrees
Energy at 0K	-207.793703
Energy at 298.15K	-207.796954
HF Energy	-207.793703
Nuclear repulsion energy	101.768978

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 PBEPBEultrafine/6-311+G(3df,2p)

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	3721	3721	39.09	67.98	0.18	0.30
2	A	3017	3017	2.03	85.42	0.34	0.50
3	A	2933	2933	21.95	126.79	0.13	0.23
4	A	2263	2263	0.29	94.08	0.16	0.28
5	A	1426	1426	5.80	9.06	0.60	0.75
6	A	1364	1364	35.57	3.63	0.73	0.85
7	A	1313	1313	1.57	3.50	0.56	0.72
8	A	1181	1181	14.67	3.32	0.32	0.49
9	A	1033	1033	95.69	6.81	0.26	0.41
10	A	950	950	20.69	0.63	0.26	0.41
11	A	879	879	11.88	2.72	0.07	0.13
12	A	567	567	1.47	1.83	0.13	0.24
13	A	365	365	30.05	0.73	0.74	0.85
14	A	281	281	97.93	1.32	0.75	0.86
15	A	205	205	11.18	2.40	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10748.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10748.9 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 PBEPBEultrafine/6-311+G(3df,2p)

A	B	C
1.11341	0.16032	0.14528

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

Geometric Data calculated at PBEPBEultrafine/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.567	0.592	0.039
C2	0.824	0.118	-0.006
O3	-1.517	-0.452	-0.108
H4	-0.708	1.162	0.975
H5	-0.734	1.285	-0.798
H6	-1.377	-1.099	0.602
N7	1.915	-0.284	-0.016

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4702	1.4197	1.1051	1.0991	1.9584	2.6327
C2	1.4702		2.4120	2.0982	2.1014	2.5885	1.1629
O3	1.4197	2.4120		2.1054	2.0270	0.9708	3.4378
H4	1.1051	2.0982	2.1054		1.7768	2.3875	3.1555
H5	1.0991	2.1014	2.0270	1.7768		2.8391	3.1768
H6	1.9584	2.5885	0.9708	2.3875	2.8391		3.4481
N7	2.6327	1.1629	3.4378	3.1555	3.1768	3.4481

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.072	C1	O3	H6	108.559
C2	C1	O3	113.146	C2	C1	H4	108.288
C2	C1	H5	108.889	O3	C1	H4	112.403
O3	C1	H5	106.478	H4	C1	H5	107.430

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.284
2	C	0.708
3	O	-0.569
4	H	0.141
5	H	0.139
6	H	0.225
7	N	-0.927

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

	x	y	z	Total
	-2.431	1.170	1.208	2.956
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.367	1.156	-1.726
y	1.156	-20.959	-1.758
z	-1.726	-1.758	-22.304

Traceless
	x	y	z
x	-10.736	1.156	-1.726
y	1.156	6.377	-1.758
z	-1.726	-1.758	4.359

Polar
3z²-r²	8.718
x²-y²	-11.408
xy	1.156
xz	-1.726
yz	-1.758

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

	x	y	z
x	6.899	-0.414	-0.052
y	-0.414	4.793	-0.024
z	-0.052	-0.024	4.216

<r²> (average value of r²) Å²

<r²>	79.432
(<r²>)^1/2	8.912

	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: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)