CCCBDB calculation results Page

using model chemistry: ROHF/6-311G**

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/6-311G**

Rotational Constants (cm^-1) from geometry optimized at ROHF/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at ROHF/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D2D)

Jump to S1C1

Energy calculated at ROHF/6-311G**

	hartrees
Energy at 0K	-186.927167
Energy at 298.15K
HF Energy	-186.927167
Nuclear repulsion energy	103.235163

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3832	3497	0.00
2	A₁	2490	2273	0.00
3	A₁	1776	1621	0.00
4	A₁	887	810	0.00
5	B₁	530	484	0.00
6	B₂	3834	3499	56.52
7	B₂	1784	1628	71.03
8	B₂	1473	1344	174.42
9	E	3952	3607	52.14
9	E	3952	3607	52.14
10	E	1244	1135	0.46
10	E	1244	1135	0.46
11	E	550	502	2.97
11	E	550	502	2.97
12	E	237	216	32.55
12	E	237	216	32.55
13	E	469i	428i	289.70
13	E	469i	428i	289.70

Unscaled Zero Point Vibrational Energy (zpe) 13817.4 cm^-1
Scaled (by 0.9126) Zero Point Vibrational Energy (zpe) 12609.7 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 ROHF/6-311G**

A	B	C
5.78857	0.12190	0.12190

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

Geometric Data calculated at ROHF/6-311G**

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.596
C2	0.000	0.000	-0.596
N3	0.000	0.000	1.930
N4	0.000	0.000	-1.930
H5	0.000	0.850	2.438
H6	0.000	-0.850	2.438
H7	0.850	0.000	-2.438
H8	-0.850	0.000	-2.438

Atom - Atom Distances (Å)

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.1910	1.3348	2.5259	2.0295	2.0295	3.1508	3.1508
C2	1.1910		2.5259	1.3348	3.1508	3.1508	2.0295	2.0295
N3	1.3348	2.5259		3.8607	0.9902	0.9902	4.4507	4.4507
N4	2.5259	1.3348	3.8607		4.4507	4.4507	0.9902	0.9902
H5	2.0295	3.1508	0.9902	4.4507		1.6999	5.0229	5.0229
H6	2.0295	3.1508	0.9902	4.4507	1.6999		5.0229	5.0229
H7	3.1508	2.0295	4.4507	0.9902	5.0229	5.0229		1.6999
H8	3.1508	2.0295	4.4507	0.9902	5.0229	5.0229	1.6999

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	120.872
C1	N3	H6	120.872	C2	C1	N3	180.000
C2	N4	H7	120.872	C2	N4	H8	120.872
H5	N3	H6	118.256	H7	N4	H8	118.256

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.234
2	C	0.234
3	N	-0.696
4	N	-0.696
5	H	0.231
6	H	0.231
7	H	0.231
8	H	0.231

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	-23.826	0.000	0.000
y	0.000	-23.825	-0.002
z	0.000	-0.002	-11.374

Traceless
	x	y	z
x	-6.226	0.000	0.000
y	0.000	-6.225	-0.002
z	0.000	-0.002	12.452

Polar
3z²-r²	24.904
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>	95.385
(<r²>)^1/2	9.767

	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/6-311G**

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)