CCCBDB calculation results Page

using model chemistry: wB97X-D/6-31G**

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 wB97X-D/6-31G**

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-31G**

	hartrees
Energy at 0K	-207.887924
Energy at 298.15K	-207.891313
HF Energy	-207.887924
Nuclear repulsion energy	102.228076

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 wB97X-D/6-31G**

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	3912	3912	43.14	62.82	0.28	0.43
2	A	3141	3141	5.18	80.15	0.44	0.61
3	A	3046	3046	26.33	109.80	0.15	0.26
4	A	2401	2401	0.26	48.08	0.28	0.43
5	A	1504	1504	3.23	14.90	0.67	0.80
6	A	1428	1428	48.85	7.39	0.73	0.85
7	A	1395	1395	2.18	6.72	0.74	0.85
8	A	1239	1239	17.14	4.73	0.63	0.77
9	A	1131	1131	110.74	5.17	0.31	0.47
10	A	999	999	23.88	0.54	0.49	0.65
11	A	907	907	18.43	2.12	0.16	0.28
12	A	590	590	2.19	1.72	0.33	0.49
13	A	401	401	68.69	1.20	0.72	0.84
14	A	315	315	95.39	5.31	0.75	0.86
15	A	216	216	9.17	4.73	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11312.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11312.5 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 wB97X-D/6-31G**

A	B	C
1.13129	0.16100	0.14623

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

Geometric Data calculated at wB97X-D/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	0.586	0.038
C2	0.825	0.115	-0.006
O3	-1.504	-0.453	-0.113
H4	-0.711	1.151	0.970
H5	-0.733	1.278	-0.793
H6	-1.418	-1.052	0.635
N7	1.913	-0.279	-0.014

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4788	1.4013	1.0986	1.0926	1.9362	2.6355
C2	1.4788		2.3999	2.0949	2.0973	2.6089	1.1570
O3	1.4013	2.3999		2.0914	2.0134	0.9617	3.4232
H4	1.0986	2.0949	2.0914		1.7676	2.3380	3.1467
H5	1.0926	2.0973	2.0134	1.7676		2.8172	3.1672
H6	1.9362	2.6089	0.9617	2.3380	2.8172		3.4810
N7	2.6355	1.1570	3.4232	3.1467	3.1672	3.4810

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.134	C1	O3	H6	108.614
C2	C1	O3	112.850	C2	C1	H4	107.825
C2	C1	H5	108.368	O3	C1	H4	113.010
O3	C1	H5	107.023	H4	C1	H5	107.551

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.023
2	C	0.305
3	O	-0.528
4	H	0.164
5	H	0.192
6	H	0.339
7	N	-0.449

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

	x	y	z	Total
	-2.459	1.155	1.406	3.059
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.300	1.220	-2.063
y	1.220	-20.265	-1.799
z	-2.063	-1.799	-21.390

Traceless
	x	y	z
x	-10.473	1.220	-2.063
y	1.220	6.080	-1.799
z	-2.063	-1.799	4.393

Polar
3z²-r²	8.785
x²-y²	-11.035
xy	1.220
xz	-2.063
yz	-1.799

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

	x	y	z
x	5.218	-0.472	-0.040
y	-0.472	3.473	-0.134
z	-0.040	-0.134	3.003

<r²> (average value of r²) Å²

<r²>	78.514
(<r²>)^1/2	8.861

	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: wB97X-D/6-31G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)