CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at B3LYP/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-208.049641
Energy at 298.15K	-208.052974
HF Energy	-208.049641
Nuclear repulsion energy	102.306164

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 B3LYP/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	3820	3677	47.61	64.42	0.22	0.36
2	A	3097	2981	3.08	81.05	0.35	0.52
3	A	3019	2906	22.00	121.54	0.12	0.22
4	A	2354	2266	0.34	71.55	0.19	0.32
5	A	1487	1431	4.10	9.11	0.61	0.76
6	A	1412	1360	39.74	4.10	0.75	0.85
7	A	1369	1318	3.66	3.62	0.73	0.84
8	A	1226	1180	18.55	2.75	0.45	0.62
9	A	1067	1027	96.79	6.37	0.31	0.47
10	A	989	952	27.48	0.49	0.42	0.59
11	A	897	863	14.57	2.13	0.08	0.14
12	A	585	563	1.10	1.98	0.18	0.31
13	A	380	366	28.46	1.17	0.72	0.84
14	A	294	283	110.74	2.46	0.74	0.85
15	A	216	208	12.64	3.46	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11105.9 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 10690.5 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 B3LYP/Def2TZVPP

A	B	C
1.13061	0.16136	0.14640

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.564	0.590	0.038
C2	0.827	0.111	-0.006
O3	-1.511	-0.448	-0.110
H4	-0.704	1.151	0.968
H5	-0.724	1.278	-0.791
H6	-1.411	-1.078	0.611
N7	1.907	-0.281	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4716	1.4124	1.0949	1.0896	1.9556	2.6211
C2	1.4716		2.4053	2.0911	2.0936	2.6073	1.1497
O3	1.4124	2.4053		2.0905	2.0158	0.9621	3.4231
H4	1.0949	2.0911	2.0905		1.7636	2.3651	3.1364
H5	1.0896	2.0936	2.0158	1.7636		2.8261	3.1556
H6	1.9556	2.6073	0.9621	2.3651	2.8261		3.4689
N7	2.6211	1.1497	3.4231	3.1364	3.1556	3.4689

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.411	C1	O3	H6	109.423
C2	C1	O3	113.014	C2	C1	H4	108.228
C2	C1	H5	108.738	O3	C1	H4	112.361
O3	C1	H5	106.642	H4	C1	H5	107.669

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.140
2	C	-0.254
3	O	-0.317
4	H	0.112
5	H	0.114
6	H	0.196
7	N	0.010

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

	x	y	z	Total
	-2.497	1.186	1.285	3.049
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.192	1.253	-1.891
y	1.253	-20.868	-1.740
z	-1.891	-1.740	-22.076

Traceless
	x	y	z
x	-10.719	1.253	-1.891
y	1.253	6.266	-1.740
z	-1.891	-1.740	4.453

Polar
3z²-r²	8.907
x²-y²	-11.323
xy	1.253
xz	-1.891
yz	-1.740

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

	x	y	z
x	6.144	-0.420	-0.037
y	-0.420	4.252	-0.079
z	-0.037	-0.079	3.722

<r²> (average value of r²) Å²

<r²>	78.864
(<r²>)^1/2	8.881

	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: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)