CCCBDB calculation results Page

using model chemistry: TPSSh/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 TPSSh/3-21G

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

Geometric Data calculated at TPSSh/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/3-21G

	hartrees
Energy at 0K	-206.806805
Energy at 298.15K	-206.810279
HF Energy	-206.806805
Nuclear repulsion energy	100.687930

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 TPSSh/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	3453	3345	4.16	82.39	0.31	0.47
2	A	3121	3023	3.67	88.14	0.39	0.56
3	A	3017	2923	27.73	108.65	0.20	0.34
4	A	2304	2232	0.46	43.67	0.28	0.43
5	A	1543	1495	5.17	21.65	0.66	0.80
6	A	1412	1368	22.72	13.27	0.75	0.86
7	A	1384	1341	0.51	11.92	0.73	0.84
8	A	1260	1220	20.80	5.97	0.66	0.80
9	A	1002	970	2.12	6.59	0.36	0.53
10	A	967	936	82.81	2.90	0.41	0.58
11	A	883	856	23.50	2.04	0.09	0.17
12	A	600	581	2.73	2.34	0.28	0.44
13	A	460	446	44.73	1.75	0.73	0.84
14	A	347	336	123.74	8.85	0.75	0.86
15	A	225	218	5.89	4.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10988.4 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 10645.5 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 TPSSh/3-21G

A	B	C
1.05440	0.15873	0.14320

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

Geometric Data calculated at TPSSh/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.556	0.615	0.038
C2	0.832	0.129	0.002
O3	-1.531	-0.467	-0.114
H4	-0.700	1.199	0.959
H5	-0.729	1.274	-0.817
H6	-1.413	-1.075	0.670
N7	1.919	-0.303	-0.019

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4706	1.4646	1.1005	1.0933	1.9976	2.6396
C2	1.4706		2.4399	2.0999	2.1015	2.6337	1.1696
O3	1.4646	2.4399		2.1495	2.0417	0.9996	3.4549
H4	1.1005	2.0999	2.1495		1.7776	2.4013	3.1739
H5	1.0933	2.1015	2.0417	1.7776		2.8632	3.1828
H6	1.9976	2.6337	0.9996	2.4013	2.8632		3.4887
N7	2.6396	1.1696	3.4549	3.1739	3.1828	3.4887

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.570	C1	O3	H6	106.795
C2	C1	O3	112.460	C2	C1	H4	108.664
C2	C1	H5	109.215	O3	C1	H4	113.087
O3	C1	H5	104.992	H4	C1	H5	108.245

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.221
2	C	0.330
3	O	-0.516
4	H	0.246
5	H	0.286
6	H	0.356
7	N	-0.481

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

	x	y	z	Total
	-2.055	1.169	1.479	2.789
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	4.943	-0.366	-0.040
y	-0.366	3.262	-0.213
z	-0.040	-0.213	2.692

<r²> (average value of r²) Å²

<r²>	79.952
(<r²>)^1/2	8.942

	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: TPSSh/3-21G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)