CCCBDB calculation results Page

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

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-207.749163
Energy at 298.15K	-207.752397
HF Energy	-207.749163
Nuclear repulsion energy	101.247066

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/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	3691	3669	36.59	72.70	0.16	0.28
2	A	3039	3020	1.99	87.16	0.36	0.53
3	A	2947	2929	23.76	140.28	0.11	0.21
4	A	2255	2241	0.27	96.09	0.16	0.28
5	A	1400	1392	5.36	9.29	0.57	0.73
6	A	1356	1348	39.07	3.71	0.69	0.82
7	A	1291	1283	1.41	3.41	0.55	0.71
8	A	1168	1161	12.82	3.50	0.29	0.45
9	A	1034	1028	96.14	6.71	0.27	0.43
10	A	942	936	15.04	0.85	0.14	0.24
11	A	881	876	12.83	3.24	0.08	0.15
12	A	560	557	1.77	1.89	0.12	0.22
13	A	359	357	40.13	0.59	0.74	0.85
14	A	282	280	86.18	1.60	0.75	0.86
15	A	201	200	9.03	2.44	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 10702.8 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 10637.6 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/aug-cc-pVDZ

A	B	C
1.09788	0.15901	0.14400

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	0.596	0.039
C2	0.825	0.123	-0.008
O3	-1.521	-0.457	-0.108
H4	-0.714	1.167	0.982
H5	-0.745	1.289	-0.804
H6	-1.371	-1.107	0.604
N7	1.926	-0.286	-0.016

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4758	1.4253	1.1117	1.1058	1.9634	2.6488
C2	1.4758		2.4192	2.1073	2.1123	2.5899	1.1736
O3	1.4253	2.4192		2.1158	2.0345	0.9749	3.4522
H4	1.1117	2.1073	2.1158		1.7909	2.3966	3.1740
H5	1.1058	2.1123	2.0345	1.7909		2.8489	3.1991
H6	1.9634	2.5899	0.9749	2.3966	2.8489		3.4529
N7	2.6488	1.1736	3.4522	3.1740	3.1991	3.4529

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	177.819	C1	O3	H6	108.314
C2	C1	O3	112.989	C2	C1	H4	108.238
C2	C1	H5	108.974	O3	C1	H4	112.429
O3	C1	H5	106.306	H4	C1	H5	107.725

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.018
2	C	-0.049
3	O	-0.405
4	H	-0.165
5	H	-0.245
6	H	0.105
7	N	-0.260

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

	x	y	z	Total
	-2.419	1.174	1.190	2.941
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.429	1.123	-1.695
y	1.123	-21.044	-1.746
z	-1.695	-1.746	-22.390

Traceless
	x	y	z
x	-10.712	1.123	-1.695
y	1.123	6.366	-1.746
z	-1.695	-1.746	4.346

Polar
3z²-r²	8.692
x²-y²	-11.385
xy	1.123
xz	-1.695
yz	-1.746

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

	x	y	z
x	7.037	-0.419	-0.049
y	-0.419	4.904	-0.028
z	-0.049	-0.028	4.311

<r²> (average value of r²) Å²

<r²>	80.044
(<r²>)^1/2	8.947

	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/aug-cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)