CCCBDB calculation results Page

using model chemistry: B3PW91/6-31G(2df,p)

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 B3PW91/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-207.887467
Energy at 298.15K	-207.890846
HF Energy	-207.887467
Nuclear repulsion energy	102.347095

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 B3PW91/6-31G(2df,p)

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	3852	3704	42.45	57.71	0.26	0.41
2	A	3104	2984	3.97	77.79	0.40	0.57
3	A	3014	2898	24.16	105.48	0.15	0.26
4	A	2366	2275	0.47	56.78	0.23	0.37
5	A	1475	1418	3.80	12.18	0.64	0.78
6	A	1415	1360	45.09	6.10	0.75	0.86
7	A	1372	1319	2.00	5.46	0.69	0.81
8	A	1223	1176	13.55	4.56	0.55	0.71
9	A	1103	1060	97.87	4.78	0.29	0.45
10	A	986	948	20.56	0.54	0.38	0.55
11	A	903	868	12.78	2.20	0.12	0.22
12	A	590	567	1.06	1.62	0.25	0.40
13	A	398	382	36.81	1.01	0.73	0.84
14	A	309	297	98.56	3.10	0.75	0.85
15	A	219	210	10.45	3.42	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11164.2 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 10733.3 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 B3PW91/6-31G(2df,p)

A	B	C
1.13347	0.16156	0.14664

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	0.585	0.038
C2	0.823	0.115	-0.006
O3	-1.506	-0.451	-0.110
H4	-0.708	1.156	0.968
H5	-0.732	1.279	-0.793
H6	-1.389	-1.070	0.617
N7	1.909	-0.279	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4718	1.4026	1.1005	1.0946	1.9338	2.6273
C2	1.4718		2.3984	2.0924	2.0953	2.5850	1.1557
O3	1.4026	2.3984		2.0935	2.0144	0.9616	3.4207
H4	1.1005	2.0924	2.0935		1.7658	2.3540	3.1427
H5	1.0946	2.0953	2.0144	1.7658		2.8168	3.1634
H6	1.9338	2.5850	0.9616	2.3540	2.8168		3.4501
N7	2.6273	1.1557	3.4207	3.1427	3.1634	3.4501

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.178	C1	O3	H6	108.318
C2	C1	O3	113.079	C2	C1	H4	107.989
C2	C1	H5	108.567	O3	C1	H4	112.957
O3	C1	H5	106.896	H4	C1	H5	107.109

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.200
2	C	0.258
3	O	-0.416
4	H	0.168
5	H	0.192
6	H	0.320
7	N	-0.322

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

	x	y	z	Total
	-2.489	1.061	1.237	2.975
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.967	1.231	-1.767
y	1.231	-20.214	-1.692
z	-1.767	-1.692	-21.330

Traceless
	x	y	z
x	-10.195	1.231	-1.767
y	1.231	5.934	-1.692
z	-1.767	-1.692	4.261

Polar
3z²-r²	8.522
x²-y²	-10.753
xy	1.231
xz	-1.767
yz	-1.692

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

	x	y	z
x	5.543	-0.433	-0.051
y	-0.433	3.807	-0.110
z	-0.051	-0.110	3.309

<r²> (average value of r²) Å²

<r²>	78.210
(<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: B3PW91/6-31G(2df,p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)