CCCBDB calculation results Page

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-207.726703
Energy at 298.15K	-207.730007
HF Energy	-207.726703
Nuclear repulsion energy	101.624146

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/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	3707	3669	28.90	62.68	0.26	0.41
2	A	3021	2990	3.92	83.53	0.37	0.54
3	A	2924	2893	26.71	110.70	0.17	0.29
4	A	2269	2246	0.24	63.20	0.23	0.38
5	A	1425	1410	3.90	13.95	0.63	0.77
6	A	1376	1362	41.50	7.00	0.75	0.86
7	A	1323	1309	1.76	6.97	0.67	0.81
8	A	1183	1170	12.21	5.54	0.54	0.70
9	A	1048	1037	88.00	4.82	0.29	0.44
10	A	955	945	19.38	0.63	0.34	0.51
11	A	880	871	10.91	2.31	0.14	0.25
12	A	570	564	1.52	1.67	0.24	0.39
13	A	389	385	40.29	0.98	0.73	0.84
14	A	301	297	84.35	3.26	0.75	0.85
15	A	210	208	8.41	3.24	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10789.3 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 10678.2 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/6-31G(2df,p)

A	B	C
1.10407	0.16022	0.14510

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	0.591	0.038
C2	0.823	0.124	-0.007
O3	-1.513	-0.459	-0.109
H4	-0.714	1.172	0.974
H5	-0.746	1.286	-0.801
H6	-1.362	-1.086	0.619
N7	1.919	-0.284	-0.016

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4744	1.4162	1.1099	1.1031	1.9418	2.6427
C2	1.4744		2.4102	2.1034	2.1078	2.5756	1.1688
O3	1.4162	2.4102		2.1144	2.0282	0.9722	3.4371
H4	1.1099	2.1034	2.1144		1.7787	2.3759	3.1671
H5	1.1031	2.1078	2.0282	1.7787		2.8325	3.1909
H6	1.9418	2.5756	0.9722	2.3759	2.8325		3.4363
N7	2.6427	1.1688	3.4371	3.1671	3.1909	3.4363

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.593	C1	O3	H6	107.321
C2	C1	O3	112.967	C2	C1	H4	108.127
C2	C1	H5	108.869	O3	C1	H4	113.096
O3	C1	H5	106.566	H4	C1	H5	106.975

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.213
2	C	0.278
3	O	-0.364
4	H	0.153
5	H	0.177
6	H	0.300
7	N	-0.332

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

	x	y	z	Total
	-2.425	1.004	1.170	2.873
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.849	1.199	-1.624
y	1.199	-20.346	-1.657
z	-1.624	-1.657	-21.482

Traceless
	x	y	z
x	-9.935	1.199	-1.624
y	1.199	5.819	-1.657
z	-1.624	-1.657	4.116

Polar
3z²-r²	8.231
x²-y²	-10.502
xy	1.199
xz	-1.624
yz	-1.657

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

	x	y	z
x	5.809	-0.453	-0.053
y	-0.453	3.950	-0.117
z	-0.053	-0.117	3.388

<r²> (average value of r²) Å²

<r²>	78.903
(<r²>)^1/2	8.883

	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/6-31G(2df,p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)