CCCBDB calculation results Page

using model chemistry: B2PLYP/6-31G

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 B2PLYP/6-31G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-207.619317
Energy at 298.15K	-207.622612
HF Energy	-207.472948
Nuclear repulsion energy	100.563550

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 B2PLYP/6-31G

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	3647	3647	17.61	82.31	0.29	0.45
2	A	3168	3168	3.84	81.97	0.43	0.60
3	A	3070	3070	23.74	110.16	0.16	0.27
4	A	2232	2232	1.99	38.78	0.26	0.42
5	A	1550	1550	4.63	18.83	0.67	0.80
6	A	1426	1426	18.32	10.61	0.72	0.84
7	A	1384	1384	6.97	11.33	0.75	0.86
8	A	1238	1238	22.29	4.73	0.69	0.82
9	A	1016	1016	6.00	6.98	0.36	0.53
10	A	988	988	96.50	3.21	0.42	0.59
11	A	901	901	32.99	4.26	0.08	0.16
12	A	563	563	4.88	2.10	0.27	0.43
13	A	384	384	112.54	1.91	0.72	0.84
14	A	296	296	95.25	8.37	0.75	0.86
15	A	204	204	6.19	5.59	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11032.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11032.6 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 B2PLYP/6-31G

A	B	C
1.06360	0.15755	0.14227

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.562	0.612	0.037
C2	0.833	0.132	-0.000
O3	-1.527	-0.466	-0.113
H4	-0.725	1.177	0.963
H5	-0.749	1.278	-0.806
H6	-1.469	-1.086	0.641
N7	1.932	-0.301	-0.016

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4757	1.4545	1.0969	1.0904	2.0174	2.6567
C2	1.4757		2.4371	2.1092	2.1127	2.6821	1.1817
O3	1.4545	2.4371		2.1215	2.0311	0.9780	3.4644
H4	1.0969	2.1092	2.1215		1.7720	2.4038	3.1949
H5	1.0904	2.1127	2.0311	1.7720		2.8633	3.2101
H6	2.0174	2.6821	0.9780	2.4038	2.8633		3.5520
N7	2.6567	1.1817	3.4644	3.1949	3.2101	3.5520

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.383	C1	O3	H6	110.526
C2	C1	O3	112.547	C2	C1	H4	109.261
C2	C1	H5	109.926	O3	C1	H4	111.744
O3	C1	H5	104.992	H4	C1	H5	108.212

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.057
2	C	0.119
3	O	-0.597
4	H	0.187
5	H	0.219
6	H	0.379
7	N	-0.251

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

	x	y	z	Total
	-2.052	1.316	1.657	2.948
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.818	1.330	-2.537
y	1.330	-20.581	-1.961
z	-2.537	-1.961	-21.874

Traceless
	x	y	z
x	-11.591	1.330	-2.537
y	1.330	6.765	-1.961
z	-2.537	-1.961	4.825

Polar
3z²-r²	9.651
x²-y²	-12.237
xy	1.330
xz	-2.537
yz	-1.961

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

	x	y	z
x	5.126	-0.396	-0.025
y	-0.396	3.397	-0.190
z	-0.025	-0.190	2.825

<r²> (average value of r²) Å²

<r²>	80.783
(<r²>)^1/2	8.988

	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: B2PLYP/6-31G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)