CCCBDB calculation results Page

using model chemistry: B3LYP/3-21G*

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/3-21G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-206.801343
Energy at 298.15K	-206.804830
HF Energy	-206.801343
Nuclear repulsion energy	100.980415

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/3-21G*

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	3465	3333	3.96	83.00	0.31	0.47
2	A	3118	2999	3.51	85.76	0.38	0.55
3	A	3019	2905	26.56	102.43	0.21	0.35
4	A	2346	2257	0.46	42.12	0.27	0.42
5	A	1546	1487	5.79	21.78	0.67	0.80
6	A	1415	1362	21.91	13.32	0.75	0.86
7	A	1396	1343	2.16	11.43	0.73	0.85
8	A	1267	1219	21.46	6.07	0.67	0.80
9	A	1012	974	4.70	6.57	0.36	0.53
10	A	980	943	82.97	2.44	0.44	0.61
11	A	892	858	23.94	1.82	0.09	0.16
12	A	608	585	2.08	2.27	0.28	0.44
13	A	461	443	37.67	1.79	0.73	0.84
14	A	344	331	133.45	8.73	0.75	0.86
15	A	232	223	6.13	4.12	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11050.2 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 10630.3 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/3-21G*

A	B	C
1.07153	0.15903	0.14369

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.553	0.608	0.038
C2	0.833	0.124	0.002
O3	-1.531	-0.461	-0.114
H4	-0.695	1.194	0.958
H5	-0.722	1.275	-0.811
H6	-1.421	-1.079	0.660
N7	1.916	-0.300	-0.019

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4684	1.4565	1.1000	1.0931	1.9964	2.6316
C2	1.4684		2.4377	2.0958	2.0979	2.6383	1.1636
O3	1.4565	2.4377		2.1421	2.0382	0.9966	3.4518
H4	1.1000	2.0958	2.1421		1.7716	2.4051	3.1630
H5	1.0931	2.0979	2.0382	1.7716		2.8627	3.1725
H6	1.9964	2.6383	0.9966	2.4051	2.8627		3.4933
N7	2.6316	1.1636	3.4518	3.1630	3.1725	3.4933

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.808	C1	O3	H6	107.458
C2	C1	O3	112.902	C2	C1	H4	108.518
C2	C1	H5	109.094	O3	C1	H4	113.096
O3	C1	H5	105.255	H4	C1	H5	107.761

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.188
2	C	0.318
3	O	-0.516
4	H	0.231
5	H	0.270
6	H	0.350
7	N	-0.464

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

	x	y	z	Total
	-2.005	1.125	1.474	2.731
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.479	1.244	-2.146
y	1.244	-20.372	-1.819
z	-2.146	-1.819	-21.514

Traceless
	x	y	z
x	-10.536	1.244	-2.146
y	1.244	6.124	-1.819
z	-2.146	-1.819	4.412

Polar
3z²-r²	8.823
x²-y²	-11.107
xy	1.244
xz	-2.146
yz	-1.819

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

	x	y	z
x	4.805	-0.353	-0.043
y	-0.353	3.217	-0.217
z	-0.043	-0.217	2.654

<r²> (average value of r²) Å²

<r²>	79.722
(<r²>)^1/2	8.929

	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/3-21G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)