CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/6-31G**

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 PBEPBEultrafine/6-31G**

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G**

	hartrees
Energy at 0K	-207.716117
Energy at 298.15K	-207.719409
HF Energy	-207.716117
Nuclear repulsion energy	101.381760

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 PBEPBEultrafine/6-31G**

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	3703	3652	24.45	71.93	0.27	0.42
2	A	3034	2992	4.61	89.03	0.39	0.56
3	A	2933	2892	29.83	118.53	0.18	0.30
4	A	2275	2244	0.13	60.13	0.27	0.43
5	A	1439	1419	3.59	17.57	0.65	0.79
6	A	1375	1356	42.46	9.37	0.75	0.85
7	A	1332	1314	1.03	8.76	0.72	0.83
8	A	1185	1169	15.21	6.03	0.58	0.74
9	A	1052	1037	95.63	5.16	0.30	0.46
10	A	955	942	22.11	0.69	0.40	0.57
11	A	880	868	12.89	2.11	0.19	0.32
12	A	567	559	2.97	1.76	0.30	0.46
13	A	392	387	70.75	1.36	0.71	0.83
14	A	302	298	74.62	5.19	0.75	0.86
15	A	204	201	6.76	4.22	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10812.9 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 10664.7 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 PBEPBEultrafine/6-31G**

A	B	C
1.09616	0.15954	0.14449

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

Geometric Data calculated at PBEPBEultrafine/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.577	0.592	0.038
C2	0.826	0.129	-0.008
O3	-1.513	-0.462	-0.112
H4	-0.717	1.172	0.975
H5	-0.748	1.287	-0.801
H6	-1.383	-1.074	0.637
N7	1.923	-0.288	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4782	1.4182	1.1101	1.1030	1.9451	2.6508
C2	1.4782		2.4153	2.1052	2.1091	2.5967	1.1735
O3	1.4182	2.4153		2.1179	2.0301	0.9754	3.4422
H4	1.1101	2.1052	2.1179		1.7799	2.3664	3.1743
H5	1.1030	2.1091	2.0301	1.7799		2.8363	3.1988
H6	1.9451	2.5967	0.9754	2.3664	2.8363		3.4603
N7	2.6508	1.1735	3.4422	3.1743	3.1988	3.4603

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.089	C1	O3	H6	107.254
C2	C1	O3	112.982	C2	C1	H4	108.008
C2	C1	H5	108.719	O3	C1	H4	113.227
O3	C1	H5	106.587	H4	C1	H5	107.074

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.057
2	C	0.325
3	O	-0.476
4	H	0.156
5	H	0.182
6	H	0.320
7	N	-0.449

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

	x	y	z	Total
	-2.368	1.054	1.302	2.901
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.998	1.196	-1.849
y	1.196	-20.366	-1.750
z	-1.849	-1.750	-21.540

Traceless
	x	y	z
x	-10.045	1.196	-1.849
y	1.196	5.903	-1.750
z	-1.849	-1.750	4.142

Polar
3z²-r²	8.283
x²-y²	-10.632
xy	1.196
xz	-1.849
yz	-1.750

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

	x	y	z
x	5.610	-0.492	-0.041
y	-0.492	3.671	-0.146
z	-0.041	-0.146	3.095

<r²> (average value of r²) Å²

<r²>	79.248
(<r²>)^1/2	8.902

	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: PBEPBEultrafine/6-31G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)