CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-311G**

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 mPW1PW91/6-311G**

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-207.955751
Energy at 298.15K	-207.959153
HF Energy	-207.955751
Nuclear repulsion energy	102.607279

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 mPW1PW91/6-311G**

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	3888	3720	48.67	57.70	0.28	0.44
2	A	3128	2993	3.80	81.09	0.38	0.56
3	A	3038	2907	24.96	115.75	0.15	0.25
4	A	2387	2284	0.52	59.95	0.24	0.38
5	A	1488	1424	5.02	11.34	0.68	0.81
6	A	1424	1363	43.46	6.07	0.72	0.84
7	A	1382	1322	1.21	4.90	0.75	0.86
8	A	1233	1179	17.12	3.38	0.60	0.75
9	A	1112	1064	106.43	5.43	0.32	0.49
10	A	993	950	19.82	0.57	0.46	0.63
11	A	913	873	16.05	1.89	0.12	0.21
12	A	595	569	2.08	1.95	0.27	0.42
13	A	399	381	56.80	1.21	0.73	0.84
14	A	314	300	98.77	4.27	0.75	0.85
15	A	218	209	9.48	4.25	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11256.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 10768.9 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 mPW1PW91/6-311G**

A	B	C
1.13552	0.16250	0.14744

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.568	0.585	0.038
C2	0.822	0.115	-0.006
O3	-1.502	-0.450	-0.110
H4	-0.704	1.151	0.968
H5	-0.725	1.276	-0.792
H6	-1.391	-1.065	0.618
N7	1.902	-0.280	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4683	1.4020	1.0971	1.0908	1.9330	2.6185
C2	1.4683		2.3941	2.0856	2.0875	2.5845	1.1506
O3	1.4020	2.3941		2.0891	2.0118	0.9591	3.4103
H4	1.0971	2.0856	2.0891		1.7639	2.3471	3.1314
H5	1.0908	2.0875	2.0118	1.7639		2.8124	3.1510
H6	1.9330	2.5845	0.9591	2.3471	2.8124		3.4445
N7	2.6185	1.1506	3.4103	3.1314	3.1510	3.4445

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.092	C1	O3	H6	108.446
C2	C1	O3	113.023	C2	C1	H4	107.904
C2	C1	H5	108.421	O3	C1	H4	112.859
O3	C1	H5	106.958	H4	C1	H5	107.455

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.031
2	C	0.042
3	O	-0.374
4	H	0.155
5	H	0.167
6	H	0.253
7	N	-0.275

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

	x	y	z	Total
	-2.419	1.151	1.348	2.999
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.662	1.198	-1.948
y	1.198	-20.430	-1.758
z	-1.948	-1.758	-21.627

Traceless
	x	y	z
x	-10.634	1.198	-1.948
y	1.198	6.214	-1.758
z	-1.948	-1.758	4.419

Polar
3z²-r²	8.839
x²-y²	-11.232
xy	1.198
xz	-1.948
yz	-1.758

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

	x	y	z
x	5.478	-0.462	-0.040
y	-0.462	3.685	-0.120
z	-0.040	-0.120	3.149

<r²> (average value of r²) Å²

<r²>	78.129
(<r²>)^1/2	8.839

	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: mPW1PW91/6-311G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)