CCCBDB calculation results Page

using model chemistry: B3PW91/6-311G**

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 B3PW91/6-311G**

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-207.930126
Energy at 298.15K	-207.933512
HF Energy	-207.930126
Nuclear repulsion energy	102.410021

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 B3PW91/6-311G**

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	3855	3713	46.06	58.77	0.28	0.43
2	A	3108	2994	3.81	82.20	0.38	0.55
3	A	3018	2907	25.38	117.34	0.15	0.26
4	A	2365	2278	0.45	61.13	0.24	0.38
5	A	1479	1425	5.02	11.55	0.67	0.81
6	A	1416	1363	41.90	6.29	0.72	0.84
7	A	1373	1322	1.18	5.05	0.75	0.86
8	A	1225	1180	17.66	3.43	0.60	0.75
9	A	1094	1054	103.61	5.57	0.32	0.49
10	A	987	951	20.47	0.56	0.48	0.65
11	A	905	872	15.53	1.86	0.12	0.21
12	A	590	568	2.12	1.97	0.26	0.42
13	A	397	382	59.29	1.16	0.73	0.84
14	A	312	301	94.81	4.33	0.75	0.85
15	A	217	209	9.00	4.20	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11170.4 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 10758.2 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 B3PW91/6-311G**

A	B	C
1.13053	0.16192	0.14691

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.568	0.587	0.038
C2	0.823	0.115	-0.006
O3	-1.506	-0.451	-0.110
H4	-0.704	1.154	0.969
H5	-0.726	1.277	-0.793
H6	-1.394	-1.066	0.620
N7	1.906	-0.281	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4697	1.4061	1.0987	1.0923	1.9369	2.6222
C2	1.4697		2.3989	2.0886	2.0905	2.5889	1.1529
O3	1.4061	2.3989		2.0936	2.0153	0.9614	3.4168
H4	1.0987	2.0886	2.0936		1.7666	2.3508	3.1366
H5	1.0923	2.0905	2.0153	1.7666		2.8170	3.1563
H6	1.9369	2.5889	0.9614	2.3508	2.8170		3.4503
N7	2.6222	1.1529	3.4168	3.1366	3.1563	3.4503

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.082	C1	O3	H6	108.328
C2	C1	O3	113.040	C2	C1	H4	107.946
C2	C1	H5	108.471	O3	C1	H4	112.827
O3	C1	H5	106.863	H4	C1	H5	107.475

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.028
2	C	0.037
3	O	-0.372
4	H	0.154
5	H	0.167
6	H	0.253
7	N	-0.268

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

	x	y	z	Total
	-2.417	1.152	1.346	2.997
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.681	1.202	-1.947
y	1.202	-20.446	-1.759
z	-1.947	-1.759	-21.635

Traceless
	x	y	z
x	-10.641	1.202	-1.947
y	1.202	6.212	-1.759
z	-1.947	-1.759	4.429

Polar
3z²-r²	8.858
x²-y²	-11.236
xy	1.202
xz	-1.947
yz	-1.759

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

	x	y	z
x	5.532	-0.464	-0.040
y	-0.464	3.710	-0.120
z	-0.040	-0.120	3.166

<r²> (average value of r²) Å²

<r²>	78.365
(<r²>)^1/2	8.852

	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: B3PW91/6-311G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)