CCCBDB calculation results Page

using model chemistry: mPW1PW91/3-21G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS	²A^'

State

Conformation

minimum conformation

conformer description

state description

yes

²A^'

Conformer 1 (D3H)

Jump to S1C2

Vibrational Frequencies calculated at mPW1PW91/3-21G*

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-115.264568
Energy at 298.15K	-115.266210
HF Energy	-115.264568
Nuclear repulsion energy	57.584723

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3202	0.96
2	A'	3144	2985	37.14
3	A'	1648	1565	0.47
4	A'	1202	1142	15.63
5	A'	998	948	13.76
6	A'	943	895	6.11
7	A'	681	646	106.61
8	A"	3322	3155	4.35
9	A"	1078	1023	17.54
10	A"	1012	961	18.34
11	A"	926	879	0.49
12	A"	674	640	30.62

Unscaled Zero Point Vibrational Energy (zpe) 9499.7 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 9020.9 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 mPW1PW91/3-21G*

A	B	C
1.06080	0.86561	0.49104

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.904	0.000
H2	0.753	1.652	0.000
C3	-0.037	-0.425	0.659
C4	-0.037	-0.425	-0.659
H5	-0.043	-0.990	1.568
H6	-0.043	-0.990	-1.568

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0873	1.4833	1.4833	2.4592	2.4592
H2	1.0873		2.3170	2.3170	3.1733	3.1733
C3	1.4833	2.3170		1.3175	1.0710	2.2978
C4	1.4833	2.3170	1.3175		2.2978	1.0710
H5	2.4592	3.1733	1.0710	2.2978		3.1369
H6	2.4592	3.1733	2.2978	1.0710	3.1369

picture of cyclopropenyl radical state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	63.632	C1	C3	H5	148.218
C1	C4	C3	63.632	C1	C4	H6	148.218
H2	C1	C3	128.019	H2	C1	C4	128.019
C3	C1	C4	52.735	C3	C4	H6	148.147
C4	C3	H5	148.147

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.169
2	H	0.198
3	C	-0.241
4	C	-0.241
5	H	0.226
6	H	0.226

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

	x	y	z	Total
	0.747	-1.266	0.000	1.470
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.370	1.347	0.000
y	1.347	-17.844	0.000
z	0.000	0.000	-15.627

Traceless
	x	y	z
x	-2.634	1.347	0.000
y	1.347	-0.346	0.000
z	0.000	0.000	2.980

Polar
3z²-r²	5.960
x²-y²	-1.525
xy	1.347
xz	0.000
yz	0.000

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

	x	y	z
x	1.811	0.304	0.000
y	0.304	4.253	0.000
z	0.000	0.000	4.392

<r²> (average value of r²) Å²

<r²>	33.481
(<r²>)^1/2	5.786

	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 C3H3 (cyclopropenyl radical)

using model chemistry: mPW1PW91/3-21G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

All results from a given calculation for C₃H₃ (cyclopropenyl radical)