CCCBDB calculation results Page

using model chemistry: B1B95/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 B1B95/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B1B95/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/aug-cc-pVTZ

	hartrees
Energy at 0K	-207.955044
Energy at 298.15K	-207.958388
HF Energy	-207.955044
Nuclear repulsion energy	102.788105

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 B1B95/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	3865	3704	54.34	63.30	0.17	0.29
2	A	3125	2995	2.06	76.86	0.35	0.52
3	A	3046	2920	20.04	123.31	0.11	0.19
4	A	2384	2285	0.63	82.55	0.14	0.24
5	A	1484	1422	4.87	7.77	0.60	0.75
6	A	1411	1353	40.58	2.82	0.74	0.85
7	A	1367	1310	2.65	2.75	0.54	0.70
8	A	1225	1175	14.22	2.97	0.29	0.45
9	A	1108	1062	109.00	5.90	0.27	0.43
10	A	986	945	20.66	0.64	0.19	0.32
11	A	909	871	13.65	2.96	0.06	0.11
12	A	590	565	1.10	1.72	0.13	0.24
13	A	379	364	22.36	0.77	0.74	0.85
14	A	291	279	110.64	1.32	0.75	0.86
15	A	213	204	15.69	2.45	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 11190.7 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 10726.3 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 B1B95/aug-cc-pVTZ

A	B	C
1.14342	0.16291	0.14781

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

Geometric Data calculated at B1B95/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.565	0.585	0.038
C2	0.821	0.111	-0.006
O3	-1.503	-0.446	-0.108
H4	-0.701	1.146	0.966
H5	-0.722	1.275	-0.788
H6	-1.386	-1.085	0.597
N7	1.900	-0.278	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4654	1.4011	1.0926	1.0874	1.9428	2.6121
C2	1.4654		2.3911	2.0817	2.0844	2.5809	1.1469
O3	1.4011	2.3911		2.0804	2.0078	0.9586	3.4077
H4	1.0926	2.0817	2.0804		1.7591	2.3621	3.1234
H5	1.0874	2.0844	2.0078	1.7591		2.8151	3.1432
H6	1.9428	2.5809	0.9586	2.3621	2.8151		3.4380
N7	2.6121	1.1469	3.4077	3.1234	3.1432	3.4380

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.424	C1	O3	H6	109.403
C2	C1	O3	113.038	C2	C1	H4	108.053
C2	C1	H5	108.571	O3	C1	H4	112.491
O3	C1	H5	106.897	H4	C1	H5	107.591

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.087
2	C	0.031
3	O	-0.448
4	H	0.316
5	H	0.385
6	H	0.173
7	N	-0.368

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

	x	y	z	Total
	-2.473	1.181	1.245	3.010
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.062	1.167	-1.815
y	1.167	-20.676	-1.733
z	-1.815	-1.733	-21.964

Traceless
	x	y	z
x	-10.742	1.167	-1.815
y	1.167	6.337	-1.733
z	-1.815	-1.733	4.405

Polar
3z²-r²	8.811
x²-y²	-11.386
xy	1.167
xz	-1.815
yz	-1.733

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

	x	y	z
x	6.444	-0.366	-0.044
y	-0.366	4.612	-0.039
z	-0.044	-0.039	4.094

<r²> (average value of r²) Å²

<r²>	78.154
(<r²>)^1/2	8.840

	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: B1B95/aug-cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)