CCCBDB calculation results Page

using model chemistry: B2PLYP/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 B2PLYP/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-311+G(3df,2p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-207.883229
Energy at 298.15K	-207.886556
HF Energy	-207.636580
Nuclear repulsion energy	102.218846

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 B2PLYP/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	3853	3853	52.50	61.26	0.17	0.30
2	A	3129	3129	2.12	71.36	0.39	0.56
3	A	3051	3051	19.41	114.67	0.10	0.19
4	A	2284	2284	0.67	68.79	0.15	0.26
5	A	1504	1504	3.95	7.24	0.65	0.78
6	A	1421	1421	37.82	2.65	0.75	0.86
7	A	1375	1375	3.43	2.67	0.61	0.76
8	A	1231	1231	19.06	2.43	0.33	0.49
9	A	1080	1080	99.87	7.28	0.24	0.38
10	A	996	996	24.71	0.48	0.31	0.47
11	A	900	900	14.59	3.43	0.06	0.12
12	A	580	580	1.11	1.79	0.14	0.24
13	A	372	372	33.27	0.78	0.74	0.85
14	A	292	292	105.40	1.44	0.75	0.86
15	A	214	214	12.76	2.55	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 11140.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11140.2 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 B2PLYP/6-311+G(3df,2p)

A	B	C
1.12975	0.16113	0.14618

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

Geometric Data calculated at B2PLYP/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.568	0.590	0.038
C2	0.823	0.112	-0.005
O3	-1.509	-0.450	-0.109
H4	-0.711	1.147	0.967
H5	-0.730	1.276	-0.791
H6	-1.402	-1.081	0.607
N7	1.912	-0.280	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4723	1.4104	1.0925	1.0875	1.9524	2.6290
C2	1.4723		2.4015	2.0906	2.0932	2.5982	1.1569
O3	1.4104	2.4015		2.0854	2.0123	0.9609	3.4263
H4	1.0925	2.0906	2.0854		1.7629	2.3607	3.1431
H5	1.0875	2.0932	2.0123	1.7629		2.8213	3.1619
H6	1.9524	2.5982	0.9609	2.3607	2.8213		3.4653
N7	2.6290	1.1569	3.4263	3.1431	3.1619	3.4653

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.499	C1	O3	H6	109.376
C2	C1	O3	112.817	C2	C1	H4	108.290
C2	C1	H5	108.786	O3	C1	H4	112.231
O3	C1	H5	106.620	H4	C1	H5	107.934

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.225
2	C	0.713
3	O	-0.599
4	H	0.172
5	H	0.172
6	H	0.227
7	N	-0.910

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

	x	y	z	Total
	-2.431	1.230	1.281	3.011
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.574	1.158	-1.875
y	1.158	-21.000	-1.786
z	-1.875	-1.786	-22.221

Traceless
	x	y	z
x	-10.964	1.158	-1.875
y	1.158	6.398	-1.786
z	-1.875	-1.786	4.566

Polar
3z²-r²	9.132
x²-y²	-11.574
xy	1.158
xz	-1.875
yz	-1.786

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

	x	y	z
x	6.404	-0.366	-0.043
y	-0.366	4.537	-0.035
z	-0.043	-0.035	4.028

<r²> (average value of r²) Å²

<r²>	79.075
(<r²>)^1/2	8.892

	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: B2PLYP/6-311+G(3df,2p)

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)