CCCBDB calculation results Page

using model chemistry: B2PLYP/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 B2PLYP/aug-cc-pVDZ

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

Geometric Data calculated at B2PLYP/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-207.803243
Energy at 298.15K	-207.806551
HF Energy	-207.590047
Nuclear repulsion energy	101.500112

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/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	3820	3820	48.34	65.53	0.16	0.27
2	A	3146	3146	2.36	72.72	0.41	0.58
3	A	3063	3063	20.96	125.25	0.09	0.17
4	A	2268	2268	1.02	70.13	0.15	0.26
5	A	1476	1476	3.41	7.42	0.63	0.77
6	A	1407	1407	43.05	2.83	0.72	0.84
7	A	1354	1354	2.41	2.46	0.57	0.73
8	A	1217	1217	16.89	2.54	0.30	0.47
9	A	1071	1071	98.12	7.49	0.25	0.40
10	A	985	985	19.47	0.60	0.18	0.31
11	A	900	900	15.52	4.17	0.07	0.14
12	A	572	572	1.41	1.88	0.13	0.22
13	A	367	367	45.33	0.59	0.74	0.85
14	A	293	293	90.75	1.78	0.75	0.86
15	A	209	209	10.56	2.62	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 11073.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11073.4 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/aug-cc-pVDZ

A	B	C
1.11234	0.15906	0.14427

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

Geometric Data calculated at B2PLYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	0.595	0.039
C2	0.826	0.116	-0.006
O3	-1.518	-0.455	-0.110
H4	-0.717	1.154	0.976
H5	-0.740	1.282	-0.799
H6	-1.400	-1.088	0.610
N7	1.926	-0.282	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4800	1.4195	1.1010	1.0961	1.9594	2.6494
C2	1.4800		2.4143	2.1034	2.1074	2.6041	1.1697
O3	1.4195	2.4143		2.0995	2.0238	0.9656	3.4494
H4	1.1010	2.1034	2.0995		1.7799	2.3714	3.1670
H5	1.0961	2.1074	2.0238	1.7799		2.8345	3.1887
H6	1.9594	2.6041	0.9656	2.3714	2.8345		3.4787
N7	2.6494	1.1697	3.4494	3.1670	3.1887	3.4787

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.374	C1	O3	H6	108.989
C2	C1	O3	112.731	C2	C1	H4	108.269
C2	C1	H5	108.870	O3	C1	H4	112.196
O3	C1	H5	106.414	H4	C1	H5	108.220

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.137
2	C	-0.177
3	O	-0.451
4	H	-0.158
5	H	-0.233
6	H	0.097
7	N	-0.216

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

	x	y	z	Total
	-2.422	1.240	1.265	3.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.758	1.128	-1.847
y	1.128	-21.161	-1.779
z	-1.847	-1.779	-22.376

Traceless
	x	y	z
x	-10.990	1.128	-1.847
y	1.128	6.406	-1.779
z	-1.847	-1.779	4.584

Polar
3z²-r²	9.168
x²-y²	-11.597
xy	1.128
xz	-1.847
yz	-1.779

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

	x	y	z
x	6.563	-0.373	-0.042
y	-0.373	4.656	-0.041
z	-0.042	-0.041	4.133

<r²> (average value of r²) Å²

<r²>	80.010
(<r²>)^1/2	8.945

	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/aug-cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)