CCCBDB calculation results Page

using model chemistry: B3PW91/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 B3PW91/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3PW91/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-207.906051
Energy at 298.15K	-207.909378
HF Energy	-207.906051
Nuclear repulsion energy	101.988314

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 B3PW91/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	3834	3698	48.76	63.95	0.17	0.29
2	A	3119	3009	2.22	76.99	0.38	0.55
3	A	3033	2926	22.05	127.78	0.10	0.18
4	A	2352	2269	0.53	82.97	0.15	0.27
5	A	1454	1402	5.09	7.95	0.60	0.75
6	A	1399	1349	44.17	3.10	0.73	0.84
7	A	1344	1296	1.98	2.69	0.56	0.71
8	A	1210	1167	14.05	2.88	0.31	0.47
9	A	1093	1055	103.78	6.07	0.27	0.43
10	A	975	941	16.68	0.72	0.18	0.31
11	A	905	873	13.57	3.12	0.07	0.12
12	A	581	560	1.34	1.81	0.13	0.24
13	A	373	360	37.18	0.67	0.74	0.85
14	A	295	285	98.54	1.65	0.75	0.86
15	A	211	204	10.98	2.56	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11089.4 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 10696.8 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 B3PW91/aug-cc-pVDZ

A	B	C
1.12676	0.16047	0.14563

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	0.589	0.039
C2	0.824	0.113	-0.007
O3	-1.513	-0.450	-0.108
H4	-0.708	1.154	0.976
H5	-0.732	1.282	-0.797
H6	-1.389	-1.091	0.601
N7	1.916	-0.280	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4734	1.4101	1.1032	1.0978	1.9515	2.6340
C2	1.4734		2.4057	2.0962	2.1001	2.5916	1.1608
O3	1.4101	2.4057		2.0964	2.0208	0.9644	3.4344
H4	1.1032	2.0962	2.0964		1.7775	2.3758	3.1498
H5	1.0978	2.1001	2.0208	1.7775		2.8317	3.1722
H6	1.9515	2.5916	0.9644	2.3758	2.8317		3.4584
N7	2.6340	1.1608	3.4344	3.1498	3.1722	3.4584

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.327	C1	O3	H6	109.094
C2	C1	O3	113.069	C2	C1	H4	108.023
C2	C1	H5	108.647	O3	C1	H4	112.482
O3	C1	H5	106.709	H4	C1	H5	107.721

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.975
2	C	-0.119
3	O	-0.440
4	H	-0.100
5	H	-0.177
6	H	0.113
7	N	-0.252

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

	x	y	z	Total
	-2.490	1.192	1.241	3.027
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.263	1.158	-1.805
y	1.158	-20.753	-1.756
z	-1.805	-1.756	-22.066

Traceless
	x	y	z
x	-10.854	1.158	-1.805
y	1.158	6.411	-1.756
z	-1.805	-1.756	4.442

Polar
3z²-r²	8.885
x²-y²	-11.510
xy	1.158
xz	-1.805
yz	-1.756

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

	x	y	z
x	6.574	-0.391	-0.043
y	-0.391	4.640	-0.039
z	-0.043	-0.039	4.109

<r²> (average value of r²) Å²

<r²>	79.169
(<r²>)^1/2	8.898

	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: B3PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)