CCCBDB calculation results Page

using model chemistry: HSEh1PBE/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 HSEh1PBE/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-207.769670
Energy at 298.15K	-207.773013
HF Energy	-207.769670
Nuclear repulsion energy	102.166328

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 HSEh1PBE/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	3858	3712	51.67	63.44	0.17	0.29
2	A	3132	3014	2.00	77.10	0.39	0.56
3	A	3046	2931	21.46	129.11	0.10	0.18
4	A	2371	2282	0.69	83.80	0.15	0.26
5	A	1456	1401	5.30	7.91	0.60	0.75
6	A	1405	1352	46.17	3.02	0.72	0.84
7	A	1348	1297	1.94	2.60	0.56	0.72
8	A	1214	1168	13.03	2.94	0.31	0.47
9	A	1109	1067	105.43	5.77	0.28	0.43
10	A	979	942	15.61	0.78	0.17	0.28
11	A	913	878	13.86	3.15	0.07	0.13
12	A	587	564	1.32	1.77	0.14	0.24
13	A	376	362	35.64	0.71	0.74	0.85
14	A	298	286	101.20	1.61	0.75	0.86
15	A	212	204	11.60	2.57	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 11151.4 cm^-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 10729.9 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 HSEh1PBE/aug-cc-pVDZ

A	B	C
1.12930	0.16114	0.14620

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

Geometric Data calculated at HSEh1PBE/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	0.114	-0.007
O3	-1.509	-0.449	-0.108
H4	-0.707	1.152	0.976
H5	-0.732	1.282	-0.796
H6	-1.382	-1.093	0.598
N7	1.912	-0.279	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4713	1.4064	1.1027	1.0974	1.9478	2.6302
C2	1.4713		2.4002	2.0936	2.0976	2.5840	1.1592
O3	1.4064	2.4002		2.0935	2.0187	0.9630	3.4272
H4	1.1027	2.0936	2.0935		1.7763	2.3746	3.1455
H5	1.0974	2.0976	2.0187	1.7763		2.8288	3.1681
H6	1.9478	2.5840	0.9630	2.3746	2.8288		3.4483
N7	2.6302	1.1592	3.4272	3.1455	3.1681	3.4483

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.305	C1	O3	H6	109.146
C2	C1	O3	113.017	C2	C1	H4	107.994
C2	C1	H5	108.622	O3	C1	H4	112.535
O3	C1	H5	106.809	H4	C1	H5	107.674

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.997
2	C	-0.102
3	O	-0.450
4	H	-0.104
5	H	-0.181
6	H	0.112
7	N	-0.271

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

	x	y	z	Total
	-2.490	1.187	1.238	3.023
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.311	1.156	-1.792
y	1.156	-20.801	-1.759
z	-1.792	-1.759	-22.137

Traceless
	x	y	z
x	-10.842	1.156	-1.792
y	1.156	6.422	-1.759
z	-1.792	-1.759	4.419

Polar
3z²-r²	8.839
x²-y²	-11.509
xy	1.156
xz	-1.792
yz	-1.759

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

	x	y	z
x	6.542	-0.394	-0.043
y	-0.394	4.633	-0.037
z	-0.043	-0.037	4.103

<r²> (average value of r²) Å²

<r²>	78.961
(<r²>)^1/2	8.886

	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: HSEh1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)