CCCBDB calculation results Page

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

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/6-31+G**

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-207.898602
Energy at 298.15K	-207.901956
HF Energy	-207.898602
Nuclear repulsion energy	102.129227

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/6-31+G**

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	3913	3726	55.30	58.95	0.21	0.35
2	A	3150	3000	2.55	78.41	0.45	0.62
3	A	3059	2913	21.89	118.30	0.13	0.22
4	A	2391	2277	0.49	68.76	0.19	0.32
5	A	1498	1426	4.88	11.04	0.71	0.83
6	A	1420	1352	43.94	5.91	0.75	0.86
7	A	1376	1311	2.51	4.96	0.74	0.85
8	A	1227	1169	17.04	3.39	0.49	0.66
9	A	1122	1068	120.53	6.48	0.26	0.41
10	A	994	946	24.61	0.53	0.45	0.62
11	A	904	861	18.30	2.54	0.11	0.20
12	A	585	558	2.39	2.11	0.28	0.44
13	A	385	366	60.58	1.78	0.75	0.86
14	A	304	290	115.02	3.19	0.75	0.86
15	A	215	205	11.18	4.69	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11270.8 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 10733.2 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 wB97X-D/6-31+G**

A	B	C
1.13809	0.16030	0.14571

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.587	0.038
C2	0.826	0.108	-0.006
O3	-1.510	-0.448	-0.111
H4	-0.709	1.146	0.973
H5	-0.728	1.277	-0.793
H6	-1.424	-1.071	0.617
N7	1.917	-0.277	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4788	1.4040	1.0976	1.0920	1.9512	2.6360
C2	1.4788		2.4036	2.0951	2.0981	2.6158	1.1574
O3	1.4040	2.4036		2.0875	2.0127	0.9621	3.4330
H4	1.0976	2.0951	2.0875		1.7710	2.3566	3.1458
H5	1.0920	2.0981	2.0127	1.7710		2.8257	3.1655
H6	1.9512	2.6158	0.9621	2.3566	2.8257		3.4923
N7	2.6360	1.1574	3.4330	3.1458	3.1655	3.4923

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.623	C1	O3	H6	109.695
C2	C1	O3	112.953	C2	C1	H4	107.908
C2	C1	H5	108.466	O3	C1	H4	112.550
O3	C1	H5	106.819	H4	C1	H5	107.966

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.083
2	C	0.274
3	O	-0.488
4	H	0.186
5	H	0.206
6	H	0.366
7	N	-0.462

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

	x	y	z	Total
	-2.439	1.266	1.458	3.111
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.696	1.166	-2.162
y	1.166	-20.729	-1.912
z	-2.162	-1.912	-22.037

Traceless
	x	y	z
x	-11.313	1.166	-2.162
y	1.166	6.638	-1.912
z	-2.162	-1.912	4.675

Polar
3z²-r²	9.351
x²-y²	-11.968
xy	1.166
xz	-2.162
yz	-1.912

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

	x	y	z
x	6.064	-0.510	-0.046
y	-0.510	4.016	-0.034
z	-0.046	-0.034	3.505

<r²> (average value of r²) Å²

<r²>	79.241
(<r²>)^1/2	8.902

	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/6-31+G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)