CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/Def2TZVPP

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 PBEPBEultrafine/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/Def2TZVPP

	hartrees
Energy at 0K	-207.803708
Energy at 298.15K	-207.806965
HF Energy	-207.803708
Nuclear repulsion energy	101.756170

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 PBEPBEultrafine/Def2TZVPP

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	3709	3709	37.15	69.15	0.21	0.35
2	A	3022	3022	2.57	88.17	0.34	0.51
3	A	2935	2935	23.62	132.09	0.13	0.24
4	A	2264	2264	0.22	80.61	0.20	0.33
5	A	1426	1426	5.20	10.48	0.58	0.74
6	A	1366	1366	38.05	4.79	0.75	0.86
7	A	1317	1317	1.30	4.26	0.71	0.83
8	A	1184	1184	14.27	3.70	0.44	0.61
9	A	1032	1032	92.69	5.73	0.32	0.48
10	A	952	952	21.80	0.65	0.30	0.46
11	A	881	881	12.82	2.26	0.10	0.18
12	A	569	569	1.71	2.04	0.18	0.30
13	A	369	369	31.21	1.00	0.72	0.84
14	A	284	284	98.76	2.39	0.74	0.85
15	A	207	207	10.42	3.24	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10758.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10758.6 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 PBEPBEultrafine/Def2TZVPP

A	B	C
1.10949	0.16045	0.14533

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

Geometric Data calculated at PBEPBEultrafine/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.567	0.593	0.039
C2	0.824	0.120	-0.007
O3	-1.516	-0.454	-0.108
H4	-0.708	1.164	0.974
H5	-0.735	1.286	-0.798
H6	-1.375	-1.096	0.607
N7	1.915	-0.285	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4706	1.4202	1.1054	1.0992	1.9562	2.6333
C2	1.4706		2.4117	2.0980	2.1013	2.5869	1.1631
O3	1.4202	2.4117		2.1081	2.0279	0.9712	3.4359
H4	1.1054	2.0980	2.1081		1.7767	2.3853	3.1556
H5	1.0992	2.1013	2.0279	1.7767		2.8382	3.1780
H6	1.9562	2.5869	0.9712	2.3853	2.8382		3.4446
N7	2.6333	1.1631	3.4359	3.1556	3.1780	3.4446

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.872	C1	O3	H6	108.309
C2	C1	O3	113.072	C2	C1	H4	108.230
C2	C1	H5	108.851	O3	C1	H4	112.573
O3	C1	H5	106.507	H4	C1	H5	107.398

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.126
2	C	-0.299
3	O	-0.287
4	H	0.109
5	H	0.111
6	H	0.202
7	N	0.038

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

	x	y	z	Total
	-2.447	1.114	1.214	2.950
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.967	1.209	-1.728
y	1.209	-20.841	-1.718
z	-1.728	-1.718	-22.154

Traceless
	x	y	z
x	-10.470	1.209	-1.728
y	1.209	6.219	-1.718
z	-1.728	-1.718	4.250

Polar
3z²-r²	8.500
x²-y²	-11.126
xy	1.209
xz	-1.728
yz	-1.718

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

	x	y	z
x	6.471	-0.454	-0.038
y	-0.454	4.428	-0.075
z	-0.038	-0.075	3.838

<r²> (average value of r²) Å²

<r²>	79.272
(<r²>)^1/2	8.904

	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: PBEPBEultrafine/Def2TZVPP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)