CCCBDB calculation results Page

using model chemistry: B97D3/aug-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 B97D3/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B97D3/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVDZ

	hartrees
Energy at 0K	-207.864211
Energy at 298.15K	-207.867456
HF Energy	-207.864211
Nuclear repulsion energy	101.335008

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 B97D3/aug-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	3722	3722	34.47	69.91	0.17	0.28
2	A	3055	3055	4.45	86.26	0.36	0.53
3	A	2963	2963	29.54	136.82	0.12	0.21
4	A	2263	2263	0.15	93.84	0.16	0.27
5	A	1428	1428	3.82	8.94	0.58	0.73
6	A	1375	1375	41.84	3.54	0.71	0.83
7	A	1312	1312	1.65	3.22	0.54	0.70
8	A	1186	1186	14.36	3.20	0.30	0.46
9	A	1022	1022	95.57	7.56	0.26	0.42
10	A	957	957	20.78	0.56	0.24	0.39
11	A	876	876	12.85	3.40	0.07	0.13
12	A	562	562	1.59	2.00	0.12	0.21
13	A	360	360	43.80	0.58	0.74	0.85
14	A	285	285	83.44	1.65	0.75	0.86
15	A	202	202	9.12	2.46	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10783.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10783.1 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 B97D3/aug-cc-pVDZ

A	B	C
1.09743	0.15921	0.14412

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

Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.598	0.039
C2	0.827	0.123	-0.008
O3	-1.520	-0.458	-0.107
H4	-0.715	1.163	0.980
H5	-0.746	1.287	-0.802
H6	-1.366	-1.107	0.598
N7	1.924	-0.286	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4785	1.4260	1.1072	1.1012	1.9613	2.6483
C2	1.4785		2.4199	2.1063	2.1119	2.5861	1.1703
O3	1.4260	2.4199		2.1110	2.0321	0.9698	3.4493
H4	1.1072	2.1063	2.1110		1.7864	2.3918	3.1707
H5	1.1012	2.1119	2.0321	1.7864		2.8416	3.1968
H6	1.9613	2.5861	0.9698	2.3918	2.8416		3.4457
N7	2.6483	1.1703	3.4493	3.1707	3.1968	3.4457

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.776	C1	O3	H6	108.386
C2	C1	O3	112.836	C2	C1	H4	108.238
C2	C1	H5	109.032	O3	C1	H4	112.268
O3	C1	H5	106.335	H4	C1	H5	107.981

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.113
2	C	-0.141
3	O	-0.431
4	H	-0.166
5	H	-0.246
6	H	0.110
7	N	-0.240

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

	x	y	z	Total
	-2.406	1.195	1.184	2.935
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.390	1.102	-1.684
y	1.102	-20.901	-1.731
z	-1.684	-1.731	-22.248

Traceless
	x	y	z
x	-10.816	1.102	-1.684
y	1.102	6.418	-1.731
z	-1.684	-1.731	4.398

Polar
3z²-r²	8.796
x²-y²	-11.489
xy	1.102
xz	-1.684
yz	-1.731

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

	x	y	z
x	6.971	-0.412	-0.045
y	-0.412	4.865	-0.029
z	-0.045	-0.029	4.282

<r²> (average value of r²) Å²

<r²>	79.901
(<r²>)^1/2	8.939

	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: B97D3/aug-cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)