CCCBDB calculation results Page

using model chemistry: B3LYP/6-311+G(3df,2p)

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 B3LYP/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-208.039628
Energy at 298.15K	-208.042956
HF Energy	-208.039628
Nuclear repulsion energy	102.325447

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 B3LYP/6-311+G(3df,2p)

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	3831	3704	49.72	62.81	0.19	0.32
2	A	3089	2987	2.47	77.82	0.35	0.52
3	A	3013	2913	20.41	116.01	0.12	0.22
4	A	2352	2274	0.42	83.08	0.15	0.26
5	A	1488	1439	4.67	7.84	0.63	0.77
6	A	1411	1364	37.68	3.04	0.75	0.86
7	A	1365	1320	3.85	2.90	0.59	0.74
8	A	1222	1182	19.11	2.56	0.33	0.50
9	A	1067	1032	99.39	7.23	0.26	0.41
10	A	988	955	25.96	0.50	0.37	0.54
11	A	895	865	13.65	2.62	0.06	0.10
12	A	583	564	0.90	1.82	0.14	0.25
13	A	377	364	26.74	0.90	0.74	0.85
14	A	292	282	110.82	1.40	0.75	0.86
15	A	215	208	13.57	2.61	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11092.5 cm^-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 10726.4 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 B3LYP/6-311+G(3df,2p)

A	B	C
1.13360	0.16132	0.14639

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.564	0.589	0.038
C2	0.826	0.110	-0.005
O3	-1.512	-0.447	-0.109
H4	-0.705	1.150	0.968
H5	-0.724	1.278	-0.791
H6	-1.406	-1.086	0.603
N7	1.907	-0.280	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4711	1.4118	1.0948	1.0896	1.9576	2.6204
C2	1.4711		2.4053	2.0912	2.0938	2.6038	1.1495
O3	1.4118	2.4053		2.0882	2.0150	0.9621	3.4243
H4	1.0948	2.0912	2.0882		1.7635	2.3712	3.1361
H5	1.0896	2.0938	2.0150	1.7635		2.8271	3.1549
H6	1.9576	2.6038	0.9621	2.3712	2.8271		3.4650
N7	2.6204	1.1495	3.4243	3.1361	3.1549	3.4650

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.536	C1	O3	H6	109.647
C2	C1	O3	113.077	C2	C1	H4	108.279
C2	C1	H5	108.791	O3	C1	H4	112.217
O3	C1	H5	106.617	H4	C1	H5	107.672

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.221
2	C	0.695
3	O	-0.581
4	H	0.172
5	H	0.172
6	H	0.234
7	N	-0.913

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

	x	y	z	Total
	-2.469	1.221	1.268	3.032
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.540	1.199	-1.866
y	1.199	-20.930	-1.772
z	-1.866	-1.772	-22.205

Traceless
	x	y	z
x	-10.973	1.199	-1.866
y	1.199	6.442	-1.772
z	-1.866	-1.772	4.530

Polar
3z²-r²	9.061
x²-y²	-11.610
xy	1.199
xz	-1.866
yz	-1.772

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

	x	y	z
x	6.513	-0.378	-0.046
y	-0.378	4.588	-0.035
z	-0.046	-0.035	4.061

<r²> (average value of r²) Å²

<r²>	78.969
(<r²>)^1/2	8.886

	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: B3LYP/6-311+G(3df,2p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)