CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/cc-pVDZ

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 B3LYPultrafine/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-207.968555
Energy at 298.15K	-207.971918
HF Energy	-207.968555
Nuclear repulsion energy	101.822514

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 B3LYPultrafine/cc-pVDZ

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	3765	3652	38.73	67.54	0.28	0.44
2	A	3095	3002	5.40	91.03	0.38	0.56
3	A	3000	2910	29.48	123.66	0.16	0.28
4	A	2356	2286	0.32	55.37	0.24	0.38
5	A	1457	1414	3.00	14.03	0.66	0.80
6	A	1409	1366	46.62	6.37	0.73	0.85
7	A	1362	1321	1.83	5.35	0.73	0.85
8	A	1217	1181	15.83	4.40	0.60	0.75
9	A	1086	1053	99.99	5.23	0.35	0.52
10	A	981	952	18.42	0.73	0.42	0.59
11	A	898	871	15.49	2.07	0.15	0.26
12	A	581	564	2.11	1.83	0.26	0.41
13	A	394	383	55.40	1.14	0.72	0.84
14	A	310	300	81.77	4.43	0.75	0.86
15	A	213	207	7.78	3.94	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11062.1 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 10730.2 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 B3LYPultrafine/cc-pVDZ

A	B	C
1.11767	0.16016	0.14531

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.575	0.588	0.038
C2	0.827	0.117	-0.006
O3	-1.512	-0.455	-0.111
H4	-0.710	1.166	0.974
H5	-0.736	1.283	-0.801
H6	-1.391	-1.074	0.625
N7	1.917	-0.282	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4787	1.4104	1.1075	1.1009	1.9429	2.6399
C2	1.4787		2.4101	2.1019	2.1050	2.5952	1.1615
O3	1.4104	2.4101		2.1082	2.0241	0.9695	3.4353
H4	1.1075	2.1019	2.1082		1.7784	2.3670	3.1583
H5	1.1009	2.1050	2.0241	1.7784		2.8314	3.1785
H6	1.9429	2.5952	0.9695	2.3670	2.8314		3.4616
N7	2.6399	1.1615	3.4353	3.1583	3.1785	3.4616

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.055	C1	O3	H6	108.019
C2	C1	O3	113.041	C2	C1	H4	107.865
C2	C1	H5	108.489	O3	C1	H4	113.164
O3	C1	H5	106.768	H4	C1	H5	107.273

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.201
2	C	-0.143
3	O	-0.245
4	H	0.056
5	H	0.075
6	H	0.153
7	N	-0.096

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

	x	y	z	Total
	-2.364	1.030	1.255	2.868
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.982	1.163	-1.801
y	1.163	-20.452	-1.679
z	-1.801	-1.679	-21.604

Traceless
	x	y	z
x	-9.954	1.163	-1.801
y	1.163	5.841	-1.679
z	-1.801	-1.679	4.113

Polar
3z²-r²	8.226
x²-y²	-10.530
xy	1.163
xz	-1.801
yz	-1.679

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

	x	y	z
x	5.356	-0.433	-0.043
y	-0.433	3.649	-0.139
z	-0.043	-0.139	3.102

<r²> (average value of r²) Å²

<r²>	78.908
(<r²>)^1/2	8.883

	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: B3LYPultrafine/cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)