CCCBDB calculation results Page

using model chemistry: BLYP/3-21G

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 BLYP/3-21G

Rotational Constants (cm^-1) from geometry optimized at BLYP/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-206.744340
Energy at 298.15K	-206.747755
HF Energy	-206.744340
Nuclear repulsion energy	100.013705

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 BLYP/3-21G

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	3288	3270	2.21	82.59	0.31	0.48
2	A	3031	3015	4.76	91.50	0.35	0.52
3	A	2920	2904	34.54	108.89	0.23	0.38
4	A	2238	2226	0.73	48.30	0.27	0.42
5	A	1504	1495	4.61	23.58	0.66	0.79
6	A	1381	1373	24.26	14.59	0.75	0.86
7	A	1352	1345	0.18	12.89	0.72	0.84
8	A	1230	1223	19.19	7.01	0.64	0.78
9	A	972	967	1.82	4.60	0.40	0.57
10	A	925	920	76.12	4.09	0.37	0.54
11	A	857	852	19.62	1.83	0.11	0.19
12	A	584	581	2.40	2.39	0.28	0.44
13	A	451	448	44.59	1.85	0.73	0.84
14	A	340	339	106.78	9.17	0.75	0.86
15	A	220	219	5.37	3.74	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10645.8 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 10587.3 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 BLYP/3-21G

A	B	C
1.04135	0.15659	0.14127

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

Geometric Data calculated at BLYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.557	0.617	0.039
C2	0.839	0.132	0.002
O3	-1.545	-0.469	-0.115
H4	-0.698	1.213	0.962
H5	-0.732	1.281	-0.821
H6	-1.409	-1.086	0.676
N7	1.930	-0.307	-0.020

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4776	1.4762	1.1089	1.1007	2.0075	2.6532
C2	1.4776		2.4612	2.1107	2.1128	2.6438	1.1764
O3	1.4762	2.4612		2.1697	2.0549	1.0116	3.4799
H4	1.1089	2.1107	2.1697		1.7855	2.4235	3.1914
H5	1.1007	2.1128	2.0549	1.7855		2.8810	3.2014
H6	2.0075	2.6438	1.0116	2.4235	2.8810		3.4981
N7	2.6532	1.1764	3.4799	3.1914	3.2014	3.4981

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.181	C1	O3	H6	106.090
C2	C1	O3	112.868	C2	C1	H4	108.539
C2	C1	H5	109.185	O3	C1	H4	113.377
O3	C1	H5	104.832	H4	C1	H5	107.815

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.200
2	C	0.317
3	O	-0.468
4	H	0.216
5	H	0.254
6	H	0.331
7	N	-0.451

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

	x	y	z	Total
	-1.995	1.058	1.390	2.652
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.145	1.218	-1.996
y	1.218	-20.490	-1.776
z	-1.996	-1.776	-21.559

Traceless
	x	y	z
x	-10.120	1.218	-1.996
y	1.218	5.862	-1.776
z	-1.996	-1.776	4.258

Polar
3z²-r²	8.517
x²-y²	-10.655
xy	1.218
xz	-1.996
yz	-1.776

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

	x	y	z
x	5.088	-0.353	-0.040
y	-0.353	3.354	-0.225
z	-0.040	-0.225	2.738

<r²> (average value of r²) Å²

<r²>	80.767
(<r²>)^1/2	8.987

	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: BLYP/3-21G

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)