CCCBDB calculation results Page

using model chemistry: B3PW91/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 B3PW91/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3PW91/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-207.887131
Energy at 298.15K	-207.890507
HF Energy	-207.887131
Nuclear repulsion energy	102.051197

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3803	3670	46.41
2	A	3111	3002	4.03
3	A	3013	2908	27.01
4	A	2365	2282	0.62
5	A	1455	1404	4.16
6	A	1408	1359	45.85
7	A	1362	1314	2.03
8	A	1217	1175	13.39
9	A	1110	1071	105.50
10	A	979	944	16.31
11	A	908	876	14.60
12	A	586	566	2.23
13	A	397	383	57.54
14	A	311	301	82.55
15	A	214	206	7.71

Unscaled Zero Point Vibrational Energy (zpe) 11119.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 10730.7 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 B3PW91/cc-pVDZ

A	B	C
1.12766	0.16073	0.14593

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	0.584	0.038
C2	0.823	0.117	-0.006
O3	-1.509	-0.452	-0.111
H4	-0.707	1.163	0.973
H5	-0.732	1.282	-0.798
H6	-1.388	-1.070	0.624
N7	1.915	-0.280	-0.015

Atom - Atom Distances (Å)

	C1	C2	O3	H4	H5	H6	N7
C1		1.4743	1.4035	1.1074	1.1007	1.9347	2.6355
C2	1.4743		2.4028	2.0961	2.0986	2.5877	1.1616
O3	1.4035	2.4028		2.1040	2.0207	0.9677	3.4297
H4	1.1074	2.0961	2.1040		1.7756	2.3608	3.1515
H5	1.1007	2.0986	2.0207	1.7756		2.8260	3.1715
H6	1.9347	2.5877	0.9677	2.3608	2.8260		3.4563
N7	2.6355	1.1616	3.4297	3.1515	3.1715	3.4563

picture of cyanomethanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.082	C1	O3	H6	107.941
C2	C1	O3	113.200	C2	C1	H4	107.722
C2	C1	H5	108.301	O3	C1	H4	113.317
O3	C1	H5	106.977	H4	C1	H5	107.052

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.157
2	C	-0.107
3	O	-0.255
4	H	0.078
5	H	0.098
6	H	0.162
7	N	-0.133

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

	x	y	z	Total
	-2.413	1.040	1.268	2.917
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.913	1.154	-1.819
y	1.154	-20.321	-1.694
z	-1.819	-1.694	-21.507

Traceless
	x	y	z
x	-9.999	1.154	-1.819
y	1.154	5.889	-1.694
z	-1.819	-1.694	4.110

Polar
3z²-r²	8.221
x²-y²	-10.592
xy	1.154
xz	-1.819
yz	-1.694

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

	x	y	z
x	5.360	-0.447	-0.040
y	-0.447	3.625	-0.128
z	-0.040	-0.128	3.086

<r²> (average value of r²) Å²

<r²>	78.576
(<r²>)^1/2	8.864

	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: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)