CCCBDB calculation results Page

using model chemistry: M06-2X/aug-cc-pVDZ

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 M06-2X/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at M06-2X/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/aug-cc-pVDZ

	hartrees
Energy at 0K	-207.911373
Energy at 298.15K	-207.914737
HF Energy	-207.911373
Nuclear repulsion energy	102.159720

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 M06-2X/aug-cc-pVDZ

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	3873	3873	63.32	57.38	0.17	0.28
2	A	3155	3155	1.37	72.91	0.42	0.59
3	A	3077	3077	17.12	128.76	0.09	0.16
4	A	2414	2414	0.42	71.89	0.14	0.25
5	A	1469	1469	4.71	6.80	0.63	0.77
6	A	1408	1408	49.64	2.50	0.72	0.84
7	A	1354	1354	2.34	2.08	0.57	0.73
8	A	1219	1219	12.31	2.68	0.32	0.49
9	A	1132	1132	108.29	5.18	0.27	0.43
10	A	986	986	17.36	0.65	0.17	0.28
11	A	910	910	15.45	3.57	0.08	0.14
12	A	590	590	1.22	1.78	0.14	0.24
13	A	379	379	43.85	0.65	0.75	0.85
14	A	306	306	97.14	1.77	0.75	0.86
15	A	213	213	11.38	2.70	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 11241.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11241.6 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 M06-2X/aug-cc-pVDZ

A	B	C
1.12194	0.16128	0.14620

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

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	0.592	0.039
C2	0.824	0.114	-0.007
O3	-1.506	-0.452	-0.108
H4	-0.712	1.148	0.977
H5	-0.735	1.281	-0.797
H6	-1.376	-1.097	0.597
N7	1.911	-0.278	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4801	1.4062	1.0994	1.0948	1.9499	2.6351
C2	1.4801		2.4005	2.0973	2.1017	2.5829	1.1554
O3	1.4062	2.4005		2.0904	2.0184	0.9637	3.4230
H4	1.0994	2.0973	2.0904		1.7791	2.3716	3.1463
H5	1.0948	2.1017	2.0184	1.7791		2.8295	3.1693
H6	1.9499	2.5829	0.9637	2.3716	2.8295		3.4422
N7	2.6351	1.1554	3.4230	3.1463	3.1693	3.4422

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.296	C1	O3	H6	109.307
C2	C1	O3	112.521	C2	C1	H4	107.882
C2	C1	H5	108.495	O3	C1	H4	112.505
O3	C1	H5	106.954	H4	C1	H5	108.345

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.064
2	C	-0.099
3	O	-0.422
4	H	-0.183
5	H	-0.255
6	H	0.118
7	N	-0.224

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

	x	y	z	Total
	-2.450	1.210	1.257	3.008
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.269	1.065	-1.810
y	1.065	-20.813	-1.763
z	-1.810	-1.763	-22.171

Traceless
	x	y	z
x	-10.777	1.065	-1.810
y	1.065	6.407	-1.763
z	-1.810	-1.763	4.370

Polar
3z²-r²	8.740
x²-y²	-11.456
xy	1.065
xz	-1.810
yz	-1.763

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

	x	y	z
x	6.326	-0.384	-0.040
y	-0.384	4.527	-0.046
z	-0.040	-0.046	4.023

<r²> (average value of r²) Å²

<r²>	78.958
(<r²>)^1/2	8.886

	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: M06-2X/aug-cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)