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	-207.945874
Energy at 298.15K	-207.949280
HF Energy	-207.945874
Nuclear repulsion energy	102.592673

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	3847	3672	28.64	62.04	0.30	0.47
2	A	3141	2998	5.37	81.32	0.38	0.55
3	A	3046	2907	29.29	111.80	0.16	0.28
4	A	2387	2278	0.43	59.83	0.24	0.38
5	A	1502	1434	5.10	11.81	0.67	0.81
6	A	1437	1372	49.25	7.20	0.72	0.84
7	A	1394	1330	1.39	5.84	0.75	0.86
8	A	1244	1187	23.73	3.30	0.64	0.78
9	A	1115	1064	105.96	5.63	0.33	0.49
10	A	998	953	23.10	0.56	0.51	0.67
11	A	913	872	16.85	1.82	0.12	0.22
12	A	595	568	2.32	2.02	0.28	0.43
13	A	405	386	74.68	1.17	0.73	0.84
14	A	317	303	102.85	4.63	0.75	0.86
15	A	218	208	9.86	4.35	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11280.4 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 10766.0 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 mPW1PW91/6-311G*

A	B	C
1.13665	0.16237	0.14736

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	0.823	0.115	-0.007
O3	-1.501	-0.450	-0.110
H4	-0.706	1.149	0.968
H5	-0.731	1.275	-0.790
H6	-1.404	-1.067	0.618
N7	1.904	-0.280	-0.014

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4688	1.4010	1.0969	1.0902	1.9402	2.6190
C2	1.4688		2.3943	2.0878	2.0915	2.5978	1.1506
O3	1.4010	2.3943		2.0861	2.0072	0.9600	3.4105
H4	1.0969	2.0878	2.0861		1.7628	2.3500	3.1337
H5	1.0902	2.0915	2.0072	1.7628		2.8144	3.1563
H6	1.9402	2.5978	0.9600	2.3500	2.8144		3.4583
N7	2.6190	1.1506	3.4105	3.1337	3.1563	3.4583

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.012	C1	O3	H6	109.093
C2	C1	O3	113.060	C2	C1	H4	108.045
C2	C1	H5	108.731	O3	C1	H4	112.693
O3	C1	H5	106.690	H4	C1	H5	107.411

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.229
2	C	0.115
3	O	-0.537
4	H	0.250
5	H	0.271
6	H	0.406
7	N	-0.276

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

	x	y	z	Total
	-2.377	1.108	1.443	2.993
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.826	1.272	-2.116
y	1.272	-20.430	-1.859
z	-2.116	-1.859	-21.654

Traceless
	x	y	z
x	-10.784	1.272	-2.116
y	1.272	6.310	-1.859
z	-2.116	-1.859	4.474

Polar
3z²-r²	8.948
x²-y²	-11.396
xy	1.272
xz	-2.116
yz	-1.859

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

	x	y	z
x	5.402	-0.455	-0.037
y	-0.455	3.641	-0.126
z	-0.037	-0.126	3.101

<r²> (average value of r²) Å²

<r²>	78.225
(<r²>)^1/2	8.844

	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)