CCCBDB calculation results Page

using model chemistry: ROHF/3-21G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	D2D	¹A₁

State

Conformation

minimum conformation

conformer description

state description

yes

D2D

¹A₁

Conformer 1 (C2)

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 (D2D)

Jump to S1C1

Energy calculated at ROHF/3-21G

	hartrees
Energy at 0K	-185.851846
Energy at 298.15K	-185.856474
HF Energy	-185.851846
Nuclear repulsion energy	103.144407

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	A₁	3760	3411	0.00
2	A₁	2523	2288	0.00
3	A₁	1825	1655	0.00
4	A₁	893	810	0.00
5	B₁	571	518	0.00
6	B₂	3763	3413	45.10
7	B₂	1831	1660	76.58
8	B₂	1489	1351	152.07
9	E	3868	3508	39.02
9	E	3868	3508	39.02
10	E	1284	1164	1.77
10	E	1284	1164	1.77
11	E	767	696	65.97
11	E	767	696	65.97
12	E	416	377	382.67
12	E	416	377	382.67
13	E	301	273	57.34
13	E	301	273	57.34

Unscaled Zero Point Vibrational Energy (zpe) 14962.8 cm^-1
Scaled (by 0.907) Zero Point Vibrational Energy (zpe) 13571.3 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
5.75835	0.12186	0.12186

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

Geometric Data calculated at ROHF/3-21G

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.598
C2	0.000	0.000	-0.598
N3	0.000	0.000	1.929
N4	0.000	0.000	-1.929
H5	0.000	0.852	2.445
H6	0.000	-0.852	2.445
H7	0.852	0.000	-2.445
H8	-0.852	0.000	-2.445

Atom - Atom Distances (Å)

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.1961	1.3306	2.5268	2.0342	2.0342	3.1603	3.1603
C2	1.1961		2.5268	1.3306	3.1603	3.1603	2.0342	2.0342
N3	1.3306	2.5268		3.8574	0.9964	0.9964	4.4561	4.4561
N4	2.5268	1.3306	3.8574		4.4561	4.4561	0.9964	0.9964
H5	2.0342	3.1603	0.9964	4.4561		1.7043	5.0366	5.0366
H6	2.0342	3.1603	0.9964	4.4561	1.7043		5.0366	5.0366
H7	3.1603	2.0342	4.4561	0.9964	5.0366	5.0366		1.7043
H8	3.1603	2.0342	4.4561	0.9964	5.0366	5.0366	1.7043

picture of Diaminoacetylene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	180.000	C1	N3	H5	121.217
C1	N3	H6	121.217	C2	C1	N3	180.000
C2	N4	H7	121.217	C2	N4	H8	121.217
H5	N3	H6	117.565	H7	N4	H8	117.565

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.422
2	C	0.422
3	N	-1.092
4	N	-1.092
5	H	0.335
6	H	0.335
7	H	0.335
8	H	0.335

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

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.588	0.000	0.000
y	0.000	-23.587	-0.002
z	0.000	-0.002	-11.308

Traceless
	x	y	z
x	-6.140	0.000	0.000
y	0.000	-6.139	-0.002
z	0.000	-0.002	12.279

Polar
3z²-r²	24.559
x²-y²	-0.001
xy	0.000
xz	0.000
yz	-0.002

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>	95.366
(<r²>)^1/2	9.766

	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 NH2CCNH2 (Diaminoacetylene)

using model chemistry: ROHF/3-21G

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)