CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/3-21G

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/3-21G

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/3-21G

	hartrees
Energy at 0K	-206.559152
Energy at 298.15K	-206.562587
HF Energy	-206.559152
Nuclear repulsion energy	100.337293

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/3-21G

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	3344	3313	3.00	81.70	0.31	0.47
2	A	3040	3012	3.01	89.77	0.37	0.54
3	A	2925	2899	30.56	111.41	0.22	0.36
4	A	2248	2228	0.30	49.47	0.27	0.43
5	A	1491	1477	7.25	23.29	0.65	0.79
6	A	1379	1366	23.60	13.78	0.74	0.85
7	A	1349	1337	0.15	12.66	0.73	0.85
8	A	1229	1218	19.43	7.12	0.65	0.79
9	A	979	970	6.99	5.91	0.34	0.51
10	A	950	941	72.89	1.77	0.59	0.74
11	A	872	864	20.46	2.01	0.12	0.22
12	A	592	587	2.92	2.33	0.29	0.45
13	A	456	452	47.84	1.78	0.73	0.84
14	A	342	339	112.79	8.58	0.75	0.85
15	A	220	218	5.29	3.63	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10707.9 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 10610.5 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/3-21G

A	B	C
1.04982	0.15774	0.14235

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

Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.558	0.611	0.039
C2	0.832	0.133	0.001
O3	-1.537	-0.468	-0.114
H4	-0.698	1.212	0.963
H5	-0.732	1.280	-0.821
H6	-1.399	-1.083	0.673
N7	1.926	-0.304	-0.020

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4713	1.4648	1.1113	1.1030	1.9953	2.6480
C2	1.4713		2.4466	2.1049	2.1070	2.6283	1.1775
O3	1.4648	2.4466		2.1650	2.0504	1.0086	3.4674
H4	1.1113	2.1049	2.1650		1.7863	2.4175	3.1854
H5	1.1030	2.1070	2.0504	1.7863		2.8748	3.1958
H6	1.9953	2.6283	1.0086	2.4175	2.8748		3.4842
N7	2.6480	1.1775	3.4674	3.1854	3.1958	3.4842

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.193	C1	O3	H6	106.077
C2	C1	O3	112.878	C2	C1	H4	108.380
C2	C1	H5	109.027	O3	C1	H4	113.660
O3	C1	H5	105.103	H4	C1	H5	107.547

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.259
2	C	0.335
3	O	-0.481
4	H	0.242
5	H	0.282
6	H	0.347
7	N	-0.467

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

	x	y	z	Total
	-2.037	1.056	1.421	2.699
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.187	1.198	-2.033
y	1.198	-20.438	-1.824
z	-2.033	-1.824	-21.576

Traceless
	x	y	z
x	-10.180	1.198	-2.033
y	1.198	5.943	-1.824
z	-2.033	-1.824	4.237

Polar
3z²-r²	8.473
x²-y²	-10.749
xy	1.198
xz	-2.033
yz	-1.824

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

	x	y	z
x	5.096	-0.376	-0.036
y	-0.376	3.347	-0.208
z	-0.036	-0.208	2.738

<r²> (average value of r²) Å²

<r²>	80.292
(<r²>)^1/2	8.961

	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/3-21G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)