CCCBDB calculation results Page

using model chemistry: M06-2X/6-311G*

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/6-311G*

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/6-311G*

	hartrees
Energy at 0K	-207.923357
Energy at 298.15K	-207.926767
HF Energy	-207.923357
Nuclear repulsion energy	102.508473

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/6-311G*

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	3854	3854	36.86	60.56	0.31	0.47
2	A	3158	3158	3.45	74.93	0.41	0.58
3	A	3074	3074	21.61	104.23	0.14	0.25
4	A	2424	2424	0.21	51.87	0.23	0.38
5	A	1510	1510	3.95	10.75	0.70	0.83
6	A	1437	1437	52.05	6.31	0.73	0.84
7	A	1395	1395	2.33	5.43	0.75	0.86
8	A	1245	1245	24.31	2.98	0.65	0.79
9	A	1136	1136	108.12	5.54	0.32	0.48
10	A	1001	1001	24.36	0.54	0.50	0.66
11	A	910	910	20.23	2.20	0.14	0.24
12	A	598	598	2.15	2.05	0.28	0.44
13	A	403	403	72.82	1.22	0.73	0.85
14	A	319	319	108.25	4.85	0.75	0.86
15	A	218	218	11.24	4.69	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11339.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11339.9 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/6-311G*

A	B	C
1.12861	0.16227	0.14716

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.589	0.038
C2	0.826	0.114	-0.007
O3	-1.500	-0.452	-0.111
H4	-0.710	1.146	0.971
H5	-0.733	1.277	-0.791
H6	-1.401	-1.072	0.618
N7	1.904	-0.279	-0.014

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4776	1.4020	1.0952	1.0895	1.9451	2.6250
C2	1.4776		2.3955	2.0927	2.0973	2.5995	1.1477
O3	1.4020	2.3955		2.0854	2.0101	0.9623	3.4094
H4	1.0952	2.0927	2.0854		1.7673	2.3502	3.1359
H5	1.0895	2.0973	2.0101	1.7673		2.8200	3.1591
H6	1.9451	2.5995	0.9623	2.3502	2.8200		3.4576
N7	2.6250	1.1477	3.4094	3.1359	3.1591	3.4576

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.146	C1	O3	H6	109.295
C2	C1	O3	112.558	C2	C1	H4	107.939
C2	C1	H5	108.626	O3	C1	H4	112.674
O3	C1	H5	106.894	H4	C1	H5	107.991

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.247
2	C	0.114
3	O	-0.547
4	H	0.258
5	H	0.279
6	H	0.410
7	N	-0.267

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

	x	y	z	Total
	-2.330	1.136	1.467	2.978
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.979	1.187	-2.148
y	1.187	-20.571	-1.874
z	-2.148	-1.874	-21.827

Traceless
	x	y	z
x	-10.780	1.187	-2.148
y	1.187	6.332	-1.874
z	-2.148	-1.874	4.448

Polar
3z²-r²	8.896
x²-y²	-11.408
xy	1.187
xz	-2.148
yz	-1.874

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

	x	y	z
x	5.294	-0.447	-0.036
y	-0.447	3.608	-0.139
z	-0.036	-0.139	3.086

<r²> (average value of r²) Å²

<r²>	78.411
(<r²>)^1/2	8.855

	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/6-311G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)