CCCBDB calculation results Page

using model chemistry: HF/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 HF/6-311G**

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

Geometric Data calculated at HF/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-206.826163
Energy at 298.15K	-206.829740
HF Energy	-206.826163
Nuclear repulsion energy	103.348367

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 HF/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	4167	3786	76.52	50.14	0.30	0.46
2	A	3282	2981	8.74	72.67	0.43	0.60
3	A	3204	2911	29.15	104.89	0.13	0.23
4	A	2599	2361	1.40	47.56	0.22	0.35
5	A	1622	1474	2.20	9.42	0.72	0.84
6	A	1545	1404	64.29	3.22	0.69	0.82
7	A	1496	1360	6.19	4.71	0.75	0.85
8	A	1327	1205	26.77	1.98	0.69	0.82
9	A	1215	1104	119.03	7.43	0.36	0.53
10	A	1082	983	25.09	0.52	0.58	0.73
11	A	950	863	30.51	2.64	0.14	0.25
12	A	641	582	0.67	2.30	0.32	0.48
13	A	429	389	41.12	1.98	0.74	0.85
14	A	341	310	134.90	4.28	0.75	0.86
15	A	245	223	13.74	4.99	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12072.0 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 10967.4 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 HF/6-311G**

A	B	C
1.16411	0.16345	0.14863

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

Geometric Data calculated at HF/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.582	0.037
C2	0.829	0.101	-0.005
O3	-1.493	-0.444	-0.111
H4	-0.706	1.131	0.964
H5	-0.717	1.268	-0.785
H6	-1.428	-1.046	0.610
N7	1.894	-0.271	-0.014

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4822	1.3868	1.0853	1.0801	1.9268	2.6109
C2	1.4822		2.3873	2.0864	2.0883	2.6048	1.1288
O3	1.3868	2.3873		2.0626	1.9974	0.9415	3.3935
H4	1.0853	2.0864	2.0626		1.7543	2.3205	3.1114
H5	1.0801	2.0883	1.9974	1.7543		2.7944	3.1279
H6	1.9268	2.6048	0.9415	2.3205	2.7944		3.4680
N7	2.6109	1.1288	3.3935	3.1114	3.1279	3.4680

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.827	C1	O3	H6	110.229
C2	C1	O3	112.591	C2	C1	H4	107.701
C2	C1	H5	108.150	O3	C1	H4	112.536
O3	C1	H5	107.481	H4	C1	H5	108.221

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.197
2	C	0.047
3	O	-0.438
4	H	0.127
5	H	0.139
6	H	0.258
7	N	-0.330

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

	x	y	z	Total
	-2.591	1.281	1.447	3.232
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.381	1.207	-2.158
y	1.207	-20.622	-1.803
z	-2.158	-1.803	-21.738

Traceless
	x	y	z
x	-11.201	1.207	-2.158
y	1.207	6.438	-1.803
z	-2.158	-1.803	4.763

Polar
3z²-r²	9.527
x²-y²	-11.759
xy	1.207
xz	-2.158
yz	-1.803

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

	x	y	z
x	5.021	-0.428	-0.042
y	-0.428	3.431	-0.120
z	-0.042	-0.120	2.991

<r²> (average value of r²) Å²

<r²>	77.852
(<r²>)^1/2	8.823

	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: HF/6-311G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)