CCCBDB calculation results Page

using model chemistry: PBE1PBE/6-311G*

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 PBE1PBE/6-311G*

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-207.764093
Energy at 298.15K	-207.767498
HF Energy	-207.764093
Nuclear repulsion energy	102.570577

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 PBE1PBE/6-311G*

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	3844	3684	29.23	62.46	0.30	0.47
2	A	3136	3006	4.96	82.10	0.38	0.56
3	A	3040	2914	28.69	113.29	0.16	0.28
4	A	2386	2287	0.44	60.06	0.24	0.38
5	A	1496	1434	5.35	11.93	0.67	0.80
6	A	1434	1375	49.82	7.22	0.73	0.84
7	A	1391	1333	1.11	5.80	0.75	0.86
8	A	1241	1190	22.76	3.43	0.64	0.78
9	A	1120	1073	106.37	5.43	0.33	0.50
10	A	996	954	22.17	0.58	0.49	0.66
11	A	915	877	16.56	1.84	0.12	0.22
12	A	596	571	2.41	2.01	0.28	0.43
13	A	405	388	75.38	1.16	0.73	0.84
14	A	318	304	101.49	4.61	0.75	0.86
15	A	217	208	9.77	4.32	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11266.5 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 10798.9 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 PBE1PBE/6-311G*

A	B	C
1.13550	0.16238	0.14736

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.569	0.584	0.038
C2	0.822	0.116	-0.007
O3	-1.501	-0.450	-0.110
H4	-0.707	1.150	0.969
H5	-0.733	1.276	-0.791
H6	-1.401	-1.068	0.618
N7	1.904	-0.280	-0.014

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4686	1.4003	1.0985	1.0918	1.9391	2.6199
C2	1.4686		2.3937	2.0884	2.0923	2.5957	1.1517
O3	1.4003	2.3937		2.0876	2.0082	0.9608	3.4104
H4	1.0985	2.0884	2.0876		1.7646	2.3510	3.1352
H5	1.0918	2.0923	2.0082	1.7646		2.8156	3.1583
H6	1.9391	2.5957	0.9608	2.3510	2.8156		3.4561
N7	2.6199	1.1517	3.4104	3.1352	3.1583	3.4561

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.947	C1	O3	H6	109.000
C2	C1	O3	113.069	C2	C1	H4	108.016
C2	C1	H5	108.713	O3	C1	H4	112.761
O3	C1	H5	106.722	H4	C1	H5	107.343

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.242
2	C	0.112
3	O	-0.533
4	H	0.252
5	H	0.274
6	H	0.406
7	N	-0.269

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

	x	y	z	Total
	-2.377	1.096	1.438	2.986
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.829	1.271	-2.105
y	1.271	-20.473	-1.859
z	-2.105	-1.859	-21.702

Traceless
	x	y	z
x	-10.742	1.271	-2.105
y	1.271	6.293	-1.859
z	-2.105	-1.859	4.449

Polar
3z²-r²	8.898
x²-y²	-11.357
xy	1.271
xz	-2.105
yz	-1.859

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

	x	y	z
x	5.411	-0.458	-0.037
y	-0.458	3.652	-0.126
z	-0.037	-0.126	3.110

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	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: PBE1PBE/6-311G*

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)