CCCBDB calculation results Page

using model chemistry: PBE1PBE/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/cc-pVDZ

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-207.733058
Energy at 298.15K	-207.736449
HF Energy	-207.733058
Nuclear repulsion energy	102.246273

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/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	3835	3687	49.82	62.74	0.27	0.43
2	A	3127	3007	3.54	87.25	0.41	0.58
3	A	3030	2914	25.46	123.43	0.15	0.26
4	A	2387	2296	0.74	56.01	0.24	0.39
5	A	1457	1401	4.59	13.32	0.66	0.80
6	A	1414	1360	47.47	5.89	0.73	0.84
7	A	1367	1314	2.31	4.81	0.73	0.85
8	A	1222	1175	11.55	4.39	0.59	0.74
9	A	1131	1087	108.34	4.32	0.36	0.53
10	A	982	944	15.37	0.75	0.34	0.51
11	A	916	881	14.89	2.14	0.15	0.26
12	A	592	570	2.20	1.78	0.27	0.43
13	A	399	384	54.78	1.10	0.72	0.84
14	A	312	300	86.68	4.17	0.75	0.85
15	A	215	206	8.27	3.91	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11193.1 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 10762.2 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 PBE1PBE/cc-pVDZ

A	B	C
1.13165	0.16139	0.14653

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.575	0.582	0.038
C2	0.821	0.117	-0.006
O3	-1.505	-0.452	-0.110
H4	-0.706	1.161	0.973
H5	-0.732	1.280	-0.798
H6	-1.382	-1.070	0.622
N7	1.912	-0.279	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4722	1.3989	1.1069	1.1002	1.9295	2.6319
C2	1.4722		2.3970	2.0933	2.0956	2.5802	1.1601
O3	1.3989	2.3970		2.1005	2.0178	0.9660	3.4225
H4	1.1069	2.0933	2.1005		1.7743	2.3577	3.1468
H5	1.1002	2.0956	2.0178	1.7743		2.8219	3.1671
H6	1.9295	2.5802	0.9660	2.3577	2.8219		3.4468
N7	2.6319	1.1601	3.4225	3.1468	3.1671	3.4468

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.023	C1	O3	H6	107.951
C2	C1	O3	113.180	C2	C1	H4	107.667
C2	C1	H5	108.234	O3	C1	H4	113.397
O3	C1	H5	107.076	H4	C1	H5	107.007

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.158
2	C	-0.106
3	O	-0.254
4	H	0.078
5	H	0.098
6	H	0.161
7	N	-0.134

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

	x	y	z	Total
	-2.413	1.034	1.268	2.915
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.951	1.147	-1.811
y	1.147	-20.362	-1.699
z	-1.811	-1.699	-21.559

Traceless
	x	y	z
x	-9.991	1.147	-1.811
y	1.147	5.893	-1.699
z	-1.811	-1.699	4.097

Polar
3z²-r²	8.194
x²-y²	-10.589
xy	1.147
xz	-1.811
yz	-1.699

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

	x	y	z
x	5.320	-0.449	-0.039
y	-0.449	3.614	-0.127
z	-0.039	-0.127	3.081

<r²> (average value of r²) Å²

<r²>	78.351
(<r²>)^1/2	8.852

	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/cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)