CCCBDB calculation results Page

using model chemistry: HSEh1PBE/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/cc-pVDZ

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-207.750404
Energy at 298.15K	-207.753794
HF Energy	-207.750404
Nuclear repulsion energy	102.240772

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/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	3828	3683	49.15	63.36	0.28	0.43
2	A	3124	3005	3.84	88.43	0.40	0.57
3	A	3027	2911	26.38	124.56	0.15	0.26
4	A	2386	2295	0.75	56.39	0.24	0.39
5	A	1458	1402	4.42	13.48	0.66	0.80
6	A	1414	1360	47.68	5.94	0.73	0.85
7	A	1366	1314	2.26	4.90	0.74	0.85
8	A	1221	1175	12.26	4.41	0.59	0.74
9	A	1126	1083	107.36	4.43	0.36	0.53
10	A	982	945	15.39	0.76	0.35	0.52
11	A	915	881	14.95	2.14	0.15	0.26
12	A	592	570	2.20	1.79	0.27	0.42
13	A	399	384	54.17	1.11	0.72	0.84
14	A	313	301	86.97	4.17	0.75	0.85
15	A	215	207	8.27	3.90	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11183.2 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 10757.1 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/cc-pVDZ

A	B	C
1.13018	0.16144	0.14654

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	0.583	0.038
C2	0.821	0.117	-0.006
O3	-1.505	-0.452	-0.110
H4	-0.706	1.162	0.972
H5	-0.732	1.281	-0.798
H6	-1.381	-1.071	0.621
N7	1.911	-0.279	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4720	1.3997	1.1069	1.1002	1.9306	2.6314
C2	1.4720		2.3971	2.0934	2.0959	2.5802	1.1599
O3	1.3997	2.3971		2.1010	2.0182	0.9661	3.4220
H4	1.1069	2.0934	2.1010		1.7742	2.3592	3.1470
H5	1.1002	2.0959	2.0182	1.7742		2.8226	3.1674
H6	1.9306	2.5802	0.9661	2.3592	2.8226		3.4458
N7	2.6314	1.1599	3.4220	3.1470	3.1674	3.4458

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.001	C1	O3	H6	107.983
C2	C1	O3	113.157	C2	C1	H4	107.695
C2	C1	H5	108.275	O3	C1	H4	113.379
O3	C1	H5	107.062	H4	C1	H5	106.995

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.159
2	C	-0.111
3	O	-0.254
4	H	0.078
5	H	0.098
6	H	0.161
7	N	-0.130

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

	x	y	z	Total
	-2.406	1.033	1.265	2.907
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.946	1.150	-1.806
y	1.150	-20.358	-1.697
z	-1.806	-1.697	-21.559

Traceless
	x	y	z
x	-9.988	1.150	-1.806
y	1.150	5.895	-1.697
z	-1.806	-1.697	4.093

Polar
3z²-r²	8.186
x²-y²	-10.589
xy	1.150
xz	-1.806
yz	-1.697

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

	x	y	z
x	5.325	-0.449	-0.039
y	-0.449	3.620	-0.128
z	-0.039	-0.128	3.084

<r²> (average value of r²) Å²

<r²>	78.344
(<r²>)^1/2	8.851

	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/cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)