CCCBDB calculation results Page

using model chemistry: PBE1PBE/aug-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 PBE1PBE/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-207.752221
Energy at 298.15K	-207.755565
HF Energy	-207.752221
Nuclear repulsion energy	102.168186

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 PBE1PBE/aug-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	3863	3715	51.99	62.91	0.17	0.29
2	A	3134	3014	1.83	76.07	0.39	0.56
3	A	3048	2931	20.90	128.25	0.10	0.18
4	A	2373	2282	0.67	82.93	0.15	0.26
5	A	1455	1400	5.40	7.80	0.60	0.75
6	A	1405	1351	46.14	2.99	0.72	0.84
7	A	1349	1297	1.94	2.56	0.56	0.72
8	A	1214	1168	12.33	2.96	0.31	0.47
9	A	1114	1071	106.12	5.58	0.28	0.43
10	A	979	941	15.58	0.78	0.16	0.28
11	A	913	878	13.78	3.14	0.07	0.13
12	A	587	564	1.35	1.76	0.14	0.24
13	A	377	362	36.17	0.70	0.74	0.85
14	A	298	286	100.87	1.62	0.75	0.86
15	A	212	204	11.61	2.58	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 11160.4 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 10731.8 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 PBE1PBE/aug-cc-pVDZ

A	B	C
1.13066	0.16107	0.14618

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	0.587	0.039
C2	0.822	0.113	-0.007
O3	-1.509	-0.449	-0.108
H4	-0.707	1.152	0.976
H5	-0.731	1.282	-0.796
H6	-1.383	-1.091	0.598
N7	1.913	-0.279	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4716	1.4056	1.1029	1.0975	1.9465	2.6308
C2	1.4716		2.4001	2.0935	2.0975	2.5840	1.1595
O3	1.4056	2.4001		2.0932	2.0184	0.9630	3.4278
H4	1.1029	2.0935	2.0932		1.7765	2.3730	3.1455
H5	1.0975	2.0975	2.0184	1.7765		2.8282	3.1680
H6	1.9465	2.5840	0.9630	2.3730	2.8282		3.4494
N7	2.6308	1.1595	3.4278	3.1455	3.1680	3.4494

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.320	C1	O3	H6	109.101
C2	C1	O3	113.040	C2	C1	H4	107.955
C2	C1	H5	108.575	O3	C1	H4	112.565
O3	C1	H5	106.835	H4	C1	H5	107.676

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.977
2	C	-0.078
3	O	-0.462
4	H	-0.092
5	H	-0.169
6	H	0.117
7	N	-0.293

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

	x	y	z	Total
	-2.498	1.184	1.241	3.030
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.298	1.155	-1.796
y	1.155	-20.802	-1.761
z	-1.796	-1.761	-22.131

Traceless
	x	y	z
x	-10.832	1.155	-1.796
y	1.155	6.412	-1.761
z	-1.796	-1.761	4.419

Polar
3z²-r²	8.838
x²-y²	-11.496
xy	1.155
xz	-1.796
yz	-1.761

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

	x	y	z
x	6.530	-0.394	-0.042
y	-0.394	4.622	-0.037
z	-0.042	-0.037	4.095

<r²> (average value of r²) Å²

<r²>	78.966
(<r²>)^1/2	8.886

	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: PBE1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)