CCCBDB calculation results Page

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-207.912987
Energy at 298.15K	-207.916341
HF Energy	-207.912987
Nuclear repulsion energy	102.215873

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 mPW1PW91/6-31+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	3890	3702	54.30	60.97	0.21	0.35
2	A	3149	2997	2.08	80.95	0.43	0.60
3	A	3061	2913	21.63	121.71	0.13	0.23
4	A	2387	2272	0.64	76.04	0.19	0.32
5	A	1491	1419	5.28	11.27	0.70	0.82
6	A	1415	1347	41.96	6.36	0.75	0.85
7	A	1371	1305	1.89	4.93	0.73	0.84
8	A	1222	1163	16.21	3.46	0.47	0.64
9	A	1114	1061	117.19	6.73	0.27	0.42
10	A	988	941	23.36	0.58	0.41	0.58
11	A	911	867	16.87	2.35	0.11	0.20
12	A	586	558	2.51	2.08	0.27	0.43
13	A	386	368	57.19	1.70	0.75	0.86
14	A	304	289	114.34	3.02	0.75	0.86
15	A	215	204	10.56	4.48	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11244.0 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 10702.0 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 mPW1PW91/6-31+G**

A	B	C
1.13974	0.16071	0.14605

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	0.585	0.038
C2	0.823	0.110	-0.005
O3	-1.510	-0.447	-0.111
H4	-0.707	1.148	0.971
H5	-0.728	1.276	-0.793
H6	-1.414	-1.075	0.613
N7	1.915	-0.278	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4727	1.4042	1.0975	1.0919	1.9493	2.6309
C2	1.4727		2.4008	2.0910	2.0942	2.6062	1.1584
O3	1.4042	2.4008		2.0877	2.0115	0.9625	3.4303
H4	1.0975	2.0910	2.0877		1.7679	2.3602	3.1429
H5	1.0919	2.0942	2.0115	1.7679		2.8237	3.1626
H6	1.9493	2.6062	0.9625	2.3602	2.8237		3.4807
N7	2.6309	1.1584	3.4303	3.1429	3.1626	3.4807

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.610	C1	O3	H6	109.489
C2	C1	O3	113.108	C2	C1	H4	107.996
C2	C1	H5	108.574	O3	C1	H4	112.551
O3	C1	H5	106.715	H4	C1	H5	107.701

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.121
2	C	0.279
3	O	-0.469
4	H	0.194
5	H	0.213
6	H	0.364
7	N	-0.460

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

	x	y	z	Total
	-2.406	1.231	1.429	3.057
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.597	1.163	-2.100
y	1.163	-20.722	-1.894
z	-2.100	-1.894	-22.064

Traceless
	x	y	z
x	-11.204	1.163	-2.100
y	1.163	6.608	-1.894
z	-2.100	-1.894	4.595

Polar
3z²-r²	9.191
x²-y²	-11.875
xy	1.163
xz	-2.100
yz	-1.894

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

	x	y	z
x	6.123	-0.509	-0.046
y	-0.509	4.029	-0.034
z	-0.046	-0.034	3.494

<r²> (average value of r²) Å²

<r²>	79.067
(<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: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)