CCCBDB calculation results Page

using model chemistry: PBEPBE/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 PBEPBE/3-21G*

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

Geometric Data calculated at PBEPBE/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/3-21G*

	hartrees
Energy at 0K	-206.559152
Energy at 298.15K	-206.562580
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 PBEPBE/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	3188	3.00	81.70	0.31	0.47
2	A	3040	2899	3.01	89.77	0.37	0.54
3	A	2925	2789	30.56	111.41	0.22	0.36
4	A	2248	2144	0.30	49.47	0.27	0.43
5	A	1491	1421	7.25	23.29	0.65	0.79
6	A	1379	1315	23.60	13.78	0.74	0.85
7	A	1349	1287	0.15	12.66	0.73	0.85
8	A	1229	1172	19.43	7.12	0.65	0.79
9	A	979	934	6.99	5.91	0.34	0.51
10	A	950	906	72.89	1.77	0.59	0.74
11	A	872	832	20.46	2.01	0.12	0.22
12	A	592	565	2.92	2.33	0.29	0.45
13	A	456	435	47.84	1.78	0.73	0.84
14	A	342	326	112.79	8.58	0.75	0.85
15	A	220	210	5.29	3.63	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10707.9 cm^-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 10210.0 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 PBEPBE/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 PBEPBE/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 PBEPBE/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: PBEPBE/3-21G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)