CCCBDB calculation results Page

using model chemistry: TPSSh/cc-pVDZ

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/cc-pVDZ

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

Geometric Data calculated at TPSSh/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/cc-pVDZ

	hartrees
Energy at 0K	-207.976203
Energy at 298.15K	-207.979547
HF Energy	-207.976203
Nuclear repulsion energy	101.694746

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/cc-pVDZ

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	3730	3627	34.45	68.12	0.28	0.43
2	A	3105	3020	5.75	92.18	0.39	0.56
3	A	3005	2922	31.12	128.02	0.16	0.27
4	A	2329	2264	0.27	57.43	0.24	0.39
5	A	1471	1430	2.19	14.23	0.65	0.79
6	A	1410	1371	44.41	6.51	0.74	0.85
7	A	1356	1319	2.06	5.67	0.74	0.85
8	A	1212	1178	15.03	4.26	0.59	0.74
9	A	1074	1045	97.96	5.57	0.33	0.50
10	A	978	951	20.22	0.76	0.42	0.59
11	A	895	870	15.63	2.32	0.15	0.26
12	A	576	560	2.58	1.89	0.25	0.41
13	A	393	382	59.17	1.16	0.73	0.84
14	A	305	297	75.60	4.49	0.75	0.86
15	A	209	203	7.05	3.87	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11023.7 cm^-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 10719.5 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/cc-pVDZ

A	B	C
1.10538	0.16032	0.14526

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

Geometric Data calculated at TPSSh/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	0.592	0.038
C2	0.825	0.123	-0.006
O3	-1.510	-0.459	-0.110
H4	-0.715	1.166	0.974
H5	-0.743	1.280	-0.803
H6	-1.375	-1.077	0.628
N7	1.918	-0.283	-0.016

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4786	1.4142	1.1067	1.0997	1.9427	2.6439
C2	1.4786		2.4088	2.1028	2.1061	2.5850	1.1658
O3	1.4142	2.4088		2.1100	2.0234	0.9725	3.4336
H4	1.1067	2.1028	2.1100		1.7816	2.3644	3.1642
H5	1.0997	2.1061	2.0234	1.7816		2.8296	3.1854
H6	1.9427	2.5850	0.9725	2.3644	2.8296		3.4477
N7	2.6439	1.1658	3.4336	3.1642	3.1854	3.4477

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.765	C1	O3	H6	107.517
C2	C1	O3	112.726	C2	C1	H4	107.982
C2	C1	H5	108.646	O3	C1	H4	113.081
O3	C1	H5	106.520	H4	C1	H5	107.690

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.187
2	C	-0.093
3	O	-0.263
4	H	0.070
5	H	0.089
6	H	0.162
7	N	-0.151

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

	x	y	z	Total
	-2.376	1.054	1.246	2.883
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	5.465	-0.445	-0.039
y	-0.445	3.686	-0.139
z	-0.039	-0.139	3.120

<r²> (average value of r²) Å²

<r²>	78.879
(<r²>)^1/2	8.881

	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/cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)