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	-207.824164
Energy at 298.15K	-207.827528
HF Energy	-207.824164
Nuclear repulsion energy	101.378587

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	3701	3504	21.42	80.05	0.29	0.45
2	A	3172	3002	2.52	85.13	0.42	0.59
3	A	3070	2907	22.28	117.51	0.15	0.27
4	A	2347	2222	0.24	52.45	0.27	0.42
5	A	1534	1452	7.90	18.89	0.65	0.79
6	A	1424	1348	16.12	10.59	0.72	0.84
7	A	1386	1312	7.44	10.84	0.75	0.86
8	A	1242	1176	21.95	4.80	0.68	0.81
9	A	1046	990	58.79	8.44	0.34	0.51
10	A	999	946	50.46	0.90	0.75	0.86
11	A	921	872	32.07	3.23	0.09	0.16
12	A	584	553	4.81	2.19	0.30	0.46
13	A	397	376	87.92	1.84	0.72	0.83
14	A	309	292	125.91	7.98	0.75	0.86
15	A	214	203	6.59	5.60	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11173.1 cm^-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 10576.5 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 mPW1PW91/6-31G

A	B	C
1.08807	0.15987	0.14453

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	-0.557	0.603	0.037
C2	0.827	0.126	-0.001
O3	-1.517	-0.458	-0.112
H4	-0.714	1.172	0.962
H5	-0.737	1.276	-0.801
H6	-1.453	-1.088	0.629
N7	1.917	-0.296	-0.016

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4651	1.4382	1.0970	1.0903	2.0026	2.6336
C2	1.4651		2.4186	2.0965	2.1000	2.6590	1.1690
O3	1.4382	2.4186		2.1108	2.0222	0.9745	3.4397
H4	1.0970	2.0965	2.1108		1.7668	2.4009	3.1677
H5	1.0903	2.1000	2.0222	1.7668		2.8539	3.1832
H6	2.0026	2.6590	0.9745	2.4009	2.8539		3.5220
N7	2.6336	1.1690	3.4397	3.1677	3.1832	3.5220

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.723	C1	O3	H6	110.736
C2	C1	O3	112.829	C2	C1	H4	108.984
C2	C1	H5	109.664	O3	C1	H4	112.032
O3	C1	H5	105.392	H4	C1	H5	107.758

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.121
2	C	0.162
3	O	-0.596
4	H	0.215
5	H	0.248
6	H	0.389
7	N	-0.297

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

	x	y	z	Total
	-2.117	1.280	1.648	2.972
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.476	1.314	-2.500
y	1.314	-20.236	-1.963
z	-2.500	-1.963	-21.668

Traceless
	x	y	z
x	-11.524	1.314	-2.500
y	1.314	6.836	-1.963
z	-2.500	-1.963	4.689

Polar
3z²-r²	9.377
x²-y²	-12.240
xy	1.314
xz	-2.500
yz	-1.963

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

	x	y	z
x	5.201	-0.434	-0.027
y	-0.434	3.384	-0.174
z	-0.027	-0.174	2.800

<r²> (average value of r²) Å²

<r²>	79.595
(<r²>)^1/2	8.922

	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)