CCCBDB calculation results Page

using model chemistry: B97D3/6-311G**

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 B97D3/6-311G**

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-311G**

	hartrees
Energy at 0K	-207.887208
Energy at 298.15K	-207.890521
HF Energy	-207.887208
Nuclear repulsion energy	101.774167

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 B97D3/6-311G**

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	3746	3692	31.23	64.33	0.27	0.43
2	A	3044	3000	7.26	91.14	0.36	0.53
3	A	2944	2901	35.37	126.82	0.17	0.29
4	A	2274	2242	0.12	67.56	0.24	0.39
5	A	1454	1433	3.75	12.90	0.65	0.79
6	A	1393	1373	40.85	7.10	0.73	0.84
7	A	1344	1324	0.86	5.83	0.74	0.85
8	A	1203	1185	17.38	4.06	0.59	0.74
9	A	1026	1012	91.24	6.26	0.32	0.48
10	A	969	955	27.23	0.49	0.60	0.75
11	A	876	863	13.95	1.99	0.13	0.23
12	A	571	562	2.49	2.08	0.24	0.39
13	A	387	381	68.23	1.16	0.73	0.84
14	A	303	298	76.11	4.37	0.75	0.86
15	A	207	204	7.57	4.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10869.3 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 10713.8 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 B97D3/6-311G**

A	B	C
1.10063	0.16076	0.14546

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

Geometric Data calculated at B97D3/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	0.595	0.038
C2	0.826	0.126	-0.008
O3	-1.512	-0.460	-0.109
H4	-0.711	1.164	0.973
H5	-0.741	1.283	-0.798
H6	-1.369	-1.080	0.619
N7	1.913	-0.287	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4751	1.4208	1.1032	1.0959	1.9441	2.6368
C2	1.4751		2.4124	2.0985	2.1021	2.5820	1.1624
O3	1.4208	2.4124		2.1090	2.0267	0.9665	3.4301
H4	1.1032	2.0985	2.1090		1.7749	2.3654	3.1571
H5	1.0959	2.1021	2.0267	1.7749		2.8260	3.1812
H6	1.9441	2.5820	0.9665	2.3654	2.8260		3.4351
N7	2.6368	1.1624	3.4301	3.1571	3.1812	3.4351

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.311	C1	O3	H6	107.522
C2	C1	O3	112.814	C2	C1	H4	108.091
C2	C1	H5	108.800	O3	C1	H4	112.751
O3	C1	H5	106.569	H4	C1	H5	107.629

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.043
2	C	0.016
3	O	-0.361
4	H	0.142
5	H	0.154
6	H	0.248
7	N	-0.242

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

	x	y	z	Total
	-2.345	1.125	1.285	2.901
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.584	1.158	-1.819
y	1.158	-20.490	-1.728
z	-1.819	-1.728	-21.704

Traceless
	x	y	z
x	-10.487	1.158	-1.819
y	1.158	6.154	-1.728
z	-1.819	-1.728	4.333

Polar
3z²-r²	8.666
x²-y²	-11.094
xy	1.158
xz	-1.819
yz	-1.728

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

	x	y	z
x	5.796	-0.483	-0.038
y	-0.483	3.854	-0.123
z	-0.038	-0.123	3.251

<r²> (average value of r²) Å²

<r²>	78.966
(<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: B97D3/6-311G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)