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	-207.959285
Energy at 298.15K	-207.962645
HF Energy	-207.959285
Nuclear repulsion energy	101.905734

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	3812	3662	31.16	68.82	0.28	0.43
2	A	3107	2986	5.74	83.82	0.40	0.57
3	A	3017	2898	28.29	109.67	0.17	0.29
4	A	2366	2273	0.16	52.48	0.27	0.42
5	A	1496	1437	2.47	15.92	0.66	0.80
6	A	1417	1361	47.04	8.56	0.73	0.85
7	A	1380	1326	2.18	7.49	0.73	0.84
8	A	1224	1176	18.98	4.90	0.61	0.76
9	A	1084	1041	98.29	5.93	0.30	0.46
10	A	990	952	26.22	0.60	0.50	0.67
11	A	897	862	16.82	1.98	0.17	0.29
12	A	582	559	2.08	1.72	0.31	0.47
13	A	397	381	61.98	1.30	0.72	0.84
14	A	311	299	92.42	5.37	0.75	0.86
15	A	214	206	8.61	4.59	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11147.1 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 10710.1 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
1.11669	0.16043	0.14550

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	0.590	0.038
C2	0.827	0.119	-0.007
O3	-1.510	-0.456	-0.112
H4	-0.712	1.159	0.970
H5	-0.737	1.281	-0.794
H6	-1.406	-1.066	0.631
N7	1.916	-0.283	-0.014

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4781	1.4119	1.1001	1.0939	1.9460	2.6381
C2	1.4781		2.4089	2.0984	2.1017	2.6074	1.1605
O3	1.4119	2.4089		2.1004	2.0197	0.9669	3.4311
H4	1.1001	2.0984	2.1004		1.7679	2.3543	3.1549
H5	1.0939	2.1017	2.0197	1.7679		2.8260	3.1768
H6	1.9460	2.6074	0.9669	2.3543	2.8260		3.4733
N7	2.6381	1.1605	3.4311	3.1549	3.1768	3.4733

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.826	C1	O3	H6	108.331
C2	C1	O3	112.910	C2	C1	H4	108.062
C2	C1	H5	108.678	O3	C1	H4	112.883
O3	C1	H5	106.727	H4	C1	H5	107.366

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.013
2	C	0.318
3	O	-0.508
4	H	0.142
5	H	0.167
6	H	0.322
7	N	-0.455

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

	x	y	z	Total
	-2.384	1.115	1.351	2.958
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.296	1.238	-1.959
y	1.238	-20.351	-1.759
z	-1.959	-1.759	-21.497

Traceless
	x	y	z
x	-10.372	1.238	-1.959
y	1.238	6.045	-1.759
z	-1.959	-1.759	4.326

Polar
3z²-r²	8.652
x²-y²	-10.945
xy	1.238
xz	-1.959
yz	-1.759

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

	x	y	z
x	5.325	-0.461	-0.042
y	-0.461	3.537	-0.150
z	-0.042	-0.150	3.015

<r²> (average value of r²) Å²

<r²>	78.852
(<r²>)^1/2	8.880

	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)