CCCBDB calculation results Page

using model chemistry: B1B95/6-31G(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 B1B95/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-31G(2df,p)

	hartrees
Energy at 0K	-207.887887
Energy at 298.15K	-207.891275
HF Energy	-207.887887
Nuclear repulsion energy	102.663298

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 B1B95/6-31G(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	3884	3719	45.52	56.94	0.26	0.41
2	A	3126	2994	3.74	75.75	0.41	0.58
3	A	3039	2910	22.92	103.52	0.15	0.25
4	A	2393	2292	0.50	54.47	0.23	0.37
5	A	1482	1420	3.55	11.89	0.65	0.79
6	A	1418	1358	46.54	5.97	0.75	0.86
7	A	1377	1319	2.16	5.23	0.69	0.82
8	A	1226	1174	11.97	4.59	0.54	0.70
9	A	1122	1074	102.29	4.54	0.29	0.45
10	A	989	947	19.74	0.56	0.34	0.51
11	A	910	872	13.32	2.35	0.13	0.23
12	A	593	568	1.07	1.58	0.26	0.41
13	A	399	382	34.74	1.04	0.73	0.85
14	A	310	297	101.54	3.06	0.75	0.85
15	A	219	209	11.30	3.47	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11242.9 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 10767.3 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 B1B95/6-31G(2df,p)

A	B	C
1.14067	0.16256	0.14755

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

Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	0.583	0.038
C2	0.820	0.113	-0.006
O3	-1.500	-0.450	-0.109
H4	-0.707	1.153	0.966
H5	-0.730	1.275	-0.791
H6	-1.384	-1.068	0.614
N7	1.904	-0.277	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4688	1.3973	1.0971	1.0914	1.9286	2.6207
C2	1.4688		2.3896	2.0870	2.0901	2.5756	1.1521
O3	1.3973	2.3896		2.0864	2.0083	0.9587	3.4100
H4	1.0971	2.0870	2.0864		1.7613	2.3483	3.1339
H5	1.0914	2.0901	2.0083	1.7613		2.8093	3.1539
H6	1.9286	2.5756	0.9587	2.3483	2.8093		3.4395
N7	2.6207	1.1521	3.4100	3.1339	3.1539	3.4395

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.350	C1	O3	H6	108.453
C2	C1	O3	112.950	C2	C1	H4	107.974
C2	C1	H5	108.548	O3	C1	H4	112.984
O3	C1	H5	106.966	H4	C1	H5	107.186

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.164
2	C	0.238
3	O	-0.421
4	H	0.156
5	H	0.180
6	H	0.317
7	N	-0.306

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

	x	y	z	Total
	-2.470	1.055	1.237	2.956
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.899	1.217	-1.760
y	1.217	-20.191	-1.684
z	-1.760	-1.684	-21.316

Traceless
	x	y	z
x	-10.145	1.217	-1.760
y	1.217	5.916	-1.684
z	-1.760	-1.684	4.229

Polar
3z²-r²	8.457
x²-y²	-10.707
xy	1.217
xz	-1.760
yz	-1.684

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

	x	y	z
x	5.471	-0.429	-0.051
y	-0.429	3.772	-0.112
z	-0.051	-0.112	3.282

<r²> (average value of r²) Å²

<r²>	77.802
(<r²>)^1/2	8.821

	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: B1B95/6-31G(2df,p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)