CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-207.951026
Energy at 298.15K	-207.954386
HF Energy	-207.951026
Nuclear repulsion energy	101.858074

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 B3LYP/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	3742	3593	28.26	69.14	0.29	0.45
2	A	3118	2994	6.02	84.20	0.40	0.57
3	A	3024	2904	29.09	107.98	0.18	0.30
4	A	2366	2272	0.14	52.30	0.27	0.42
5	A	1512	1452	2.30	16.24	0.66	0.80
6	A	1431	1374	49.06	9.15	0.73	0.85
7	A	1390	1335	2.15	7.91	0.73	0.85
8	A	1235	1186	20.17	4.87	0.63	0.77
9	A	1084	1041	94.81	6.26	0.30	0.46
10	A	997	958	26.98	0.61	0.53	0.69
11	A	899	863	17.09	1.98	0.17	0.29
12	A	582	559	2.10	1.72	0.31	0.47
13	A	400	384	66.23	1.30	0.72	0.84
14	A	313	300	91.43	5.41	0.75	0.86
15	A	215	206	8.70	4.56	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11154.0 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 10711.1 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 B3LYP/6-31G*

A	B	C
1.11373	0.16041	0.14545

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.591	0.038
C2	0.828	0.120	-0.007
O3	-1.509	-0.457	-0.112
H4	-0.717	1.158	0.971
H5	-0.742	1.280	-0.794
H6	-1.403	-1.069	0.633
N7	1.916	-0.283	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4788	1.4129	1.1005	1.0940	1.9485	2.6389
C2	1.4788		2.4095	2.1018	2.1050	2.6074	1.1605
O3	1.4129	2.4095		2.0995	2.0175	0.9705	3.4309
H4	1.1005	2.1018	2.0995		1.7693	2.3543	3.1588
H5	1.0940	2.1050	2.0175	1.7693		2.8270	3.1810
H6	1.9485	2.6074	0.9705	2.3543	2.8270		3.4713
N7	2.6389	1.1605	3.4309	3.1588	3.1810	3.4713

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.766	C1	O3	H6	108.246
C2	C1	O3	112.845	C2	C1	H4	108.256
C2	C1	H5	108.888	O3	C1	H4	112.707
O3	C1	H5	106.481	H4	C1	H5	107.465

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.093
2	C	0.334
3	O	-0.584
4	H	0.182
5	H	0.208
6	H	0.408
7	N	-0.454

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

	x	y	z	Total
	-2.355	1.114	1.371	2.944
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.376	1.230	-1.980
y	1.230	-20.370	-1.791
z	-1.980	-1.791	-21.497

Traceless
	x	y	z
x	-10.443	1.230	-1.980
y	1.230	6.067	-1.791
z	-1.980	-1.791	4.377

Polar
3z²-r²	8.753
x²-y²	-11.007
xy	1.230
xz	-1.980
yz	-1.791

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

	x	y	z
x	5.288	-0.462	-0.039
y	-0.462	3.508	-0.151
z	-0.039	-0.151	2.989

<r²> (average value of r²) Å²

<r²>	78.902
(<r²>)^1/2	8.883

	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: B3LYP/6-31G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)