CCCBDB calculation results Page

using model chemistry: HF/aug-cc-pVTZ

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 HF/aug-cc-pVTZ

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

Geometric Data calculated at HF/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-206.853637
Energy at 298.15K	-206.857176
HF Energy	-206.853637
Nuclear repulsion energy	103.427904

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 HF/aug-cc-pVTZ

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	4148	3776	81.82	52.14	0.19	0.31
2	A	3266	2973	5.77	65.38	0.39	0.56
3	A	3197	2910	23.91	108.54	0.09	0.17
4	A	2588	2356	2.35	71.64	0.10	0.19
5	A	1620	1475	2.40	5.79	0.67	0.80
6	A	1539	1401	57.92	1.35	0.75	0.86
7	A	1487	1354	8.94	2.09	0.65	0.79
8	A	1323	1205	24.10	1.54	0.36	0.53
9	A	1207	1099	120.50	7.08	0.29	0.45
10	A	1080	983	26.63	0.49	0.30	0.47
11	A	945	860	25.54	3.95	0.07	0.13
12	A	638	581	0.21	2.02	0.16	0.27
13	A	418	380	17.85	1.23	0.75	0.86
14	A	321	293	135.13	1.40	0.75	0.86
15	A	241	219	21.29	2.77	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 12008.2 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 10932.3 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 HF/aug-cc-pVTZ

A	B	C
1.16940	0.16352	0.14872

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	0.582	0.037
C2	0.829	0.098	-0.005
O3	-1.494	-0.441	-0.109
H4	-0.703	1.129	0.963
H5	-0.715	1.268	-0.783
H6	-1.429	-1.059	0.598
N7	1.893	-0.270	-0.014

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4814	1.3860	1.0833	1.0789	1.9348	2.6077
C2	1.4814		2.3872	2.0850	2.0872	2.6079	1.1264
O3	1.3860	2.3872		2.0591	1.9957	0.9413	3.3934
H4	1.0833	2.0850	2.0591		1.7511	2.3337	3.1072
H5	1.0789	2.0872	1.9957	1.7511		2.7985	3.1238
H6	1.9348	2.6079	0.9413	2.3337	2.7985		3.4695
N7	2.6077	1.1264	3.3934	3.1072	3.1238	3.4695

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.827	C1	O3	H6	111.030
C2	C1	O3	112.674	C2	C1	H4	107.762
C2	C1	H5	108.191	O3	C1	H4	112.417
O3	C1	H5	107.467	H4	C1	H5	108.169

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.089
2	C	-0.100
3	O	-0.519
4	H	0.324
5	H	0.390
6	H	0.170
7	N	-0.353

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

	x	y	z	Total
	-2.715	1.281	1.354	3.293
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.546	1.211	-2.053
y	1.211	-20.793	-1.778
z	-2.053	-1.778	-21.969

Traceless
	x	y	z
x	-11.165	1.211	-2.053
y	1.211	6.464	-1.778
z	-2.053	-1.778	4.701

Polar
3z²-r²	9.402
x²-y²	-11.753
xy	1.211
xz	-2.053
yz	-1.778

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

	x	y	z
x	5.834	-0.328	-0.039
y	-0.328	4.259	-0.053
z	-0.039	-0.053	3.835

<r²> (average value of r²) Å²

<r²>	77.925
(<r²>)^1/2	8.828

	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: HF/aug-cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)