CCCBDB calculation results Page

using model chemistry: mPW1PW91/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 mPW1PW91/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-207.932913
Energy at 298.15K	-207.936259
HF Energy	-207.932913
Nuclear repulsion energy	102.184165

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 mPW1PW91/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	3867	3705	51.74	61.67	0.17	0.29
2	A	3139	3008	2.13	75.07	0.39	0.56
3	A	3054	2926	21.50	126.20	0.10	0.18
4	A	2374	2275	0.65	82.02	0.15	0.26
5	A	1463	1402	5.10	7.69	0.61	0.75
6	A	1408	1349	45.93	2.98	0.73	0.84
7	A	1353	1297	2.03	2.54	0.56	0.72
8	A	1218	1167	13.49	2.82	0.31	0.48
9	A	1110	1064	105.60	5.82	0.27	0.43
10	A	982	941	16.44	0.73	0.18	0.30
11	A	912	874	13.90	3.16	0.06	0.12
12	A	586	562	1.30	1.78	0.14	0.24
13	A	377	361	36.11	0.70	0.74	0.85
14	A	298	286	101.41	1.63	0.75	0.86
15	A	213	204	11.55	2.58	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 11176.0 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 10710.0 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 mPW1PW91/aug-cc-pVDZ

A	B	C
1.13165	0.16105	0.14616

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	0.587	0.039
C2	0.822	0.113	-0.007
O3	-1.510	-0.449	-0.108
H4	-0.707	1.151	0.975
H5	-0.731	1.281	-0.795
H6	-1.387	-1.090	0.599
N7	1.913	-0.279	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4720	1.4061	1.1014	1.0961	1.9474	2.6303
C2	1.4720		2.4008	2.0930	2.0969	2.5869	1.1585
O3	1.4061	2.4008		2.0920	2.0175	0.9622	3.4279
H4	1.1014	2.0930	2.0920		1.7748	2.3715	3.1443
H5	1.0961	2.0969	2.0175	1.7748		2.8271	3.1665
H6	1.9474	2.5869	0.9622	2.3715	2.8271		3.4526
N7	2.6303	1.1585	3.4279	3.1443	3.1665	3.4526

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.362	C1	O3	H6	109.186
C2	C1	O3	113.033	C2	C1	H4	107.974
C2	C1	H5	108.587	O3	C1	H4	112.519
O3	C1	H5	106.810	H4	C1	H5	107.728

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.956
2	C	-0.094
3	O	-0.459
4	H	-0.081
5	H	-0.159
6	H	0.122
7	N	-0.286

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

	x	y	z	Total
	-2.498	1.195	1.246	3.036
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.275	1.154	-1.810
y	1.154	-20.753	-1.758
z	-1.810	-1.758	-22.071

Traceless
	x	y	z
x	-10.863	1.154	-1.810
y	1.154	6.420	-1.758
z	-1.810	-1.758	4.442

Polar
3z²-r²	8.885
x²-y²	-11.522
xy	1.154
xz	-1.810
yz	-1.758

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

	x	y	z
x	6.508	-0.388	-0.041
y	-0.388	4.603	-0.039
z	-0.041	-0.039	4.080

<r²> (average value of r²) Å²

<r²>	78.942
(<r²>)^1/2	8.885

	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: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)