CCCBDB calculation results Page

using model chemistry: ROHF/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 ROHF/3-21G

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

Geometric Data calculated at ROHF/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at ROHF/3-21G

	hartrees
Energy at 0K	-114.526307
Energy at 298.15K	-114.528150
HF Energy	-114.526307
Nuclear repulsion energy	58.026135

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 ROHF/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3206	2.10
2	A'	3296	2989	42.81
3	A'	1758	1594	0.54
4	A'	1242	1127	11.59
5	A'	1101	999	10.27
6	A'	1016	921	3.07
7	A'	789	716	129.62
8	A"	3484	3160	4.84
9	A"	1209	1097	19.66
10	A"	1114	1010	16.58
11	A"	1047	949	2.89
12	A"	839	761	23.96

Unscaled Zero Point Vibrational Energy (zpe) 10214.1 cm^-1
Scaled (by 0.907) Zero Point Vibrational Energy (zpe) 9264.2 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 ROHF/3-21G

A	B	C
1.09074	0.86734	0.49740

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

Geometric Data calculated at ROHF/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.036	0.904	0.000
H2	0.739	1.648	0.000
C3	-0.036	-0.425	0.649
C4	-0.036	-0.425	-0.649
H5	-0.041	-0.984	1.548
H6	-0.041	-0.984	-1.548

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6
C1		1.0744	1.4799	1.4799	2.4421	2.4421
H2	1.0744		2.3071	2.3071	3.1519	3.1519
C3	1.4799	2.3071		1.2989	1.0585	2.2678
C4	1.4799	2.3071	1.2989		2.2678	1.0585
H5	2.4421	3.1519	1.0585	2.2678		3.0969
H6	2.4421	3.1519	2.2678	1.0585	3.0969

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	63.970	C1	C3	H5	147.885
C1	C4	C3	63.970	C1	C4	H6	147.885
H2	C1	C3	128.464	H2	C1	C4	128.464
C3	C1	C4	52.059	C3	C4	H6	148.143
C4	C3	H5	148.143

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.139
2	H	0.197
3	C	-0.281
4	C	-0.281
5	H	0.252
6	H	0.252

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

	x	y	z	Total
	0.666	-1.116	0.000	1.300
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.731	1.199	0.000
y	1.199	-18.050	0.001
z	0.000	0.001	-16.058

Traceless
	x	y	z
x	-2.677	1.199	0.000
y	1.199	-0.155	0.001
z	0.000	0.001	2.832

Polar
3z²-r²	5.665
x²-y²	-1.681
xy	1.199
xz	0.000
yz	0.001

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	33.372
(<r²>)^1/2	5.777

	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: ROHF/3-21G

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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