CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31G**

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 mPW1PW91/6-31G**

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-207.902061
Energy at 298.15K	-207.905450
HF Energy	-207.902061
Nuclear repulsion energy	102.309942

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 mPW1PW91/6-31G**

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	3887	3699	41.73	64.41	0.27	0.43
2	A	3140	2988	4.29	81.78	0.42	0.59
3	A	3048	2901	25.45	111.78	0.15	0.26
4	A	2397	2281	0.39	52.77	0.27	0.43
5	A	1498	1425	3.56	15.18	0.66	0.80
6	A	1424	1355	47.07	7.82	0.74	0.85
7	A	1388	1321	1.56	6.92	0.73	0.85
8	A	1232	1173	16.24	4.82	0.60	0.75
9	A	1123	1069	108.08	5.25	0.31	0.47
10	A	994	945	22.97	0.61	0.44	0.62
11	A	913	869	16.47	2.02	0.16	0.28
12	A	592	563	2.28	1.74	0.32	0.49
13	A	402	383	64.35	1.26	0.72	0.84
14	A	314	299	96.03	5.12	0.75	0.86
15	A	216	206	8.72	4.57	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11284.1 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 10736.8 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 mPW1PW91/6-31G**

A	B	C
1.13196	0.16144	0.14657

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.585	0.038
C2	0.823	0.116	-0.006
O3	-1.503	-0.453	-0.112
H4	-0.709	1.153	0.968
H5	-0.732	1.277	-0.792
H6	-1.406	-1.058	0.630
N7	1.911	-0.280	-0.014

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4732	1.4013	1.0985	1.0925	1.9347	2.6309
C2	1.4732		2.3972	2.0908	2.0935	2.5987	1.1581
O3	1.4013	2.3972		2.0917	2.0125	0.9623	3.4202
H4	1.0985	2.0908	2.0917		1.7645	2.3430	3.1439
H5	1.0925	2.0935	2.0125	1.7645		2.8160	3.1647
H6	1.9347	2.5987	0.9623	2.3430	2.8160		3.4677
N7	2.6309	1.1581	3.4202	3.1439	3.1647	3.4677

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.023	C1	O3	H6	108.449
C2	C1	O3	112.988	C2	C1	H4	107.894
C2	C1	H5	108.454	O3	C1	H4	113.033
O3	C1	H5	106.953	H4	C1	H5	107.285

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.039
2	C	0.329
3	O	-0.523
4	H	0.170
5	H	0.197
6	H	0.337
7	N	-0.471

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

	x	y	z	Total
	-2.430	1.125	1.377	3.012
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.205	1.217	-1.999
y	1.217	-20.237	-1.783
z	-1.999	-1.783	-21.410

Traceless
	x	y	z
x	-10.382	1.217	-1.999
y	1.217	6.070	-1.783
z	-1.999	-1.783	4.312

Polar
3z²-r²	8.623
x²-y²	-10.968
xy	1.217
xz	-1.999
yz	-1.783

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

	x	y	z
x	5.286	-0.471	-0.040
y	-0.471	3.494	-0.135
z	-0.040	-0.135	2.995

<r²> (average value of r²) Å²

<r²>	78.335
(<r²>)^1/2	8.851

	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: mPW1PW91/6-31G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)