CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
1	2	no	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-151.179387
Energy at 298.15K	-151.187330
HF Energy	-151.179387
Nuclear repulsion energy	82.732236

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3419	3370	3.40
2	A₁	3001	2958	42.17
3	A₁	1644	1621	47.91
4	A₁	1453	1432	0.34
5	A₁	1063	1048	37.65
6	A₁	816	804	2.24
7	A₁	449	443	3.64
8	A₂	3510	3459	0.00
9	A₂	1374	1355	0.00
10	A₂	1062	1047	0.00
11	A₂	261	257	0.00
12	B₁	3508	3458	0.43
13	B₁	3044	3000	30.74
14	B₁	1346	1327	0.22
15	B₁	837	825	0.45
16	B₁	398	393	88.91
17	B₂	3419	3370	0.12
18	B₂	1632	1609	2.52
19	B₂	1369	1349	20.80
20	B₂	1015	1000	66.17
21	B₂	756	745	466.27

Unscaled Zero Point Vibrational Energy (zpe) 17688.5 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 17433.8 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 B97D3/TZVP

A	B	C
1.18286	0.29761	0.27037

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.551
N2	0.000	1.270	-0.184
N3	0.000	-1.270	-0.184
H4	0.881	0.000	1.203
H5	-0.881	0.000	1.203
H6	0.819	1.339	-0.784
H7	-0.819	1.339	-0.784
H8	-0.819	-1.339	-0.784
H9	0.819	-1.339	-0.784

Atom - Atom Distances (Å)

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4673	1.4673	1.0959	1.0959	2.0609	2.0609	2.0609	2.0609
N2	1.4673		2.5392	2.0766	2.0766	1.0177	1.0177	2.7993	2.7993
N3	1.4673	2.5392		2.0766	2.0766	2.7993	2.7993	1.0177	1.0177
H4	1.0959	2.0766	2.0766		1.7628	2.3965	2.9380	2.9380	2.3965
H5	1.0959	2.0766	2.0766	1.7628		2.9380	2.3965	2.3965	2.9380
H6	2.0609	1.0177	2.7993	2.3965	2.9380		1.6387	3.1395	2.6780
H7	2.0609	1.0177	2.7993	2.9380	2.3965	1.6387		2.6780	3.1395
H8	2.0609	2.7993	1.0177	2.9380	2.3965	3.1395	2.6780		1.6387
H9	2.0609	2.7993	1.0177	2.3965	2.9380	2.6780	3.1395	1.6387

picture of diaminomethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.755	C1	N2	H7	110.755
C1	N3	H8	110.755	C1	N3	H9	110.755
N2	C1	N3	119.829	N2	C1	H4	107.333
N2	C1	H5	107.333	N3	C1	H4	107.333
N3	C1	H5	107.333	H4	C1	H5	107.073
H6	N2	H7	107.231	H8	N3	H9	107.231

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.191
2	N	-0.390
3	N	-0.390
4	H	0.130
5	H	0.130
6	H	0.178
7	H	0.178
8	H	0.178
9	H	0.178

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	-1.925	1.925
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.917	0.000	0.000
y	0.000	-26.462	0.000
z	0.000	0.000	-18.550

Traceless
	x	y	z
x	5.588	0.000	0.000
y	0.000	-8.728	0.000
z	0.000	0.000	3.140

Polar
3z²-r²	6.280
x²-y²	9.545
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	4.483	0.000	0.000
y	0.000	5.155	0.000
z	0.000	0.000	4.534

<r²> (average value of r²) Å²

<r²>	54.521
(<r²>)^1/2	7.384

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-151.176720
Energy at 298.15K	-151.184657
HF Energy	-151.176720
Nuclear repulsion energy	83.293722

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3527	3476	0.00
2	A	3430	3381	0.03
3	A	2878	2837	132.63
4	A	1620	1597	0.80
5	A	1507	1485	1.86
6	A	1340	1320	3.76
7	A	1186	1169	2.05
8	A	941	927	2.88
9	A	839	827	182.14
10	A	482	475	0.92
11	A	303	299	21.71
12	B	3527	3476	0.30
13	B	3431	3381	1.83
14	B	2892	2850	111.63
15	B	1615	1592	78.42
16	B	1425	1405	38.64
17	B	1230	1212	15.17
18	B	1098	1082	28.15
19	B	960	946	17.23
20	B	802	791	159.81
21	B	274	270	80.78

Unscaled Zero Point Vibrational Energy (zpe) 17653.5 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 17399.3 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 B97D3/TZVP

A	B	C
1.21221	0.31678	0.27593

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.547
N2	0.000	1.178	-0.317
N3	0.000	-1.178	-0.317
H4	0.885	-0.089	1.204
H5	-0.885	0.089	1.204
H6	-0.057	2.031	0.233
H7	0.860	1.204	-0.860
H8	0.057	-2.031	0.233
H9	-0.860	-1.204	-0.860

Atom - Atom Distances (Å)

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4608	1.4608	1.1062	1.1062	2.0563	2.0417	2.0563	2.0417
N2	1.4608		2.3566	2.1684	2.0699	1.0164	1.0175	3.2569	2.5906
N3	1.4608	2.3566		2.0699	2.1684	3.2569	2.5906	1.0164	1.0175
H4	1.1062	2.1684	2.0699		1.7788	2.5151	2.4360	2.3245	2.9243
H5	1.1062	2.0699	2.1684	1.7788		2.3245	2.9243	2.5151	2.4360
H6	2.0563	1.0164	3.2569	2.5151	2.3245		1.6493	4.0643	3.5083
H7	2.0417	1.0175	2.5906	2.4360	2.9243	1.6493		3.5083	2.9594
H8	2.0563	3.2569	1.0164	2.3245	2.5151	4.0643	3.5083		1.6493
H9	2.0417	2.5906	1.0175	2.9243	2.4360	3.5083	2.9594	1.6493

picture of diaminomethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.938	C1	N2	H7	109.646
C1	N3	H8	110.938	C1	N3	H9	109.646
N2	C1	N3	107.534	N2	C1	H4	114.583
N2	C1	H5	106.668	N3	C1	H4	106.668
N3	C1	H5	114.583	H4	C1	H5	107.039
H6	N2	H7	108.363	H8	N3	H9	108.363

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.100
2	N	-0.425
3	N	-0.425
4	H	0.090
5	H	0.090
6	H	0.188
7	H	0.197
8	H	0.188
9	H	0.197

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	1.479	1.479
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.165	2.930	0.000
y	2.930	-16.739	0.000
z	0.000	0.000	-20.907

Traceless
	x	y	z
x	-1.342	2.930	0.000
y	2.930	3.797	0.000
z	0.000	0.000	-2.455

Polar
3z²-r²	-4.910
x²-y²	-3.426
xy	2.930
xz	0.000
yz	0.000

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

	x	y	z
x	4.187	-0.012	0.000
y	-0.012	5.423	0.000
z	0.000	0.000	4.650

<r²> (average value of r²) Å²

<r²>	53.381
(<r²>)^1/2	7.306

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: B97D3/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: B97D3/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)