CCCBDB calculation results Page

using model chemistry: B1B95/TZVP

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/TZVP

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

Geometric Data calculated at B1B95/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/TZVP

	hartrees
Energy at 0K	-207.948929
Energy at 298.15K	-207.952306
HF Energy	-207.948929
Nuclear repulsion energy	102.701652

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/TZVP

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	3867	3700	50.06	63.66	0.24	0.38
2	A	3136	3001	2.59	81.64	0.38	0.55
3	A	3049	2918	22.08	123.15	0.13	0.23
4	A	2397	2294	0.43	68.11	0.20	0.34
5	A	1485	1421	5.68	10.55	0.66	0.80
6	A	1417	1356	39.97	6.23	0.74	0.85
7	A	1376	1317	1.62	5.49	0.75	0.86
8	A	1224	1171	15.81	3.53	0.55	0.71
9	A	1103	1056	110.74	5.90	0.32	0.49
10	A	988	946	21.99	0.42	0.51	0.68
11	A	910	871	17.54	1.74	0.12	0.21
12	A	591	565	2.39	2.36	0.24	0.39
13	A	389	372	58.56	1.45	0.71	0.83
14	A	308	294	105.58	3.79	0.74	0.85
15	A	217	208	10.58	4.66	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11228.0 cm^-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 10744.1 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 B1B95/TZVP

A	B	C
1.14770	0.16231	0.14745

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

Geometric Data calculated at B1B95/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.564	0.583	0.038
C2	0.822	0.109	-0.006
O3	-1.506	-0.444	-0.110
H4	-0.695	1.145	0.968
H5	-0.718	1.276	-0.787
H6	-1.402	-1.071	0.610
N7	1.902	-0.278	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4656	1.4019	1.0940	1.0881	1.9406	2.6131
C2	1.4656		2.3954	2.0792	2.0837	2.5923	1.1478
O3	1.4019	2.3954		2.0843	2.0095	0.9599	3.4139
H4	1.0940	2.0792	2.0843		1.7600	2.3534	3.1205
H5	1.0881	2.0837	2.0095	1.7600		2.8154	3.1429
H6	1.9406	2.5923	0.9599	2.3534	2.8154		3.4552
N7	2.6131	1.1478	3.4139	3.1205	3.1429	3.4552

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.422	C1	O3	H6	109.072
C2	C1	O3	113.287	C2	C1	H4	107.763
C2	C1	H5	108.454	O3	C1	H4	112.667
O3	C1	H5	106.934	H4	C1	H5	107.517

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.113
2	C	-0.018
3	O	-0.357
4	H	0.152
5	H	0.164
6	H	0.283
7	N	-0.112

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

	x	y	z	Total
	-2.365	1.182	1.384	2.985
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.230	1.223	-2.023
y	1.223	-20.607	-1.817
z	-2.023	-1.817	-21.878

Traceless
	x	y	z
x	-10.988	1.223	-2.023
y	1.223	6.447	-1.817
z	-2.023	-1.817	4.541

Polar
3z²-r²	9.081
x²-y²	-11.623
xy	1.223
xz	-2.023
yz	-1.817

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

	x	y	z
x	5.852	-0.494	-0.037
y	-0.494	3.916	-0.081
z	-0.037	-0.081	3.389

<r²> (average value of r²) Å²

<r²>	78.320
(<r²>)^1/2	8.850

	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/TZVP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)