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 B97D3/6-311G**

	hartrees
Energy at 0K	-151.165554
Energy at 298.15K	-151.173534
HF Energy	-151.165554
Nuclear repulsion energy	82.687006

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 B97D3/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3405	3357	7.86
2	A₁	2994	2951	49.61
3	A₁	1642	1619	40.10
4	A₁	1459	1438	0.20
5	A₁	1081	1066	30.80
6	A₁	838	826	0.10
7	A₁	447	441	5.35
8	A₂	3491	3441	0.00
9	A₂	1374	1354	0.00
10	A₂	1066	1051	0.00
11	A₂	267	263	0.00
12	B₁	3489	3440	3.16
13	B₁	3035	2992	36.29
14	B₁	1351	1332	1.16
15	B₁	839	827	0.59
16	B₁	408	402	87.04
17	B₂	3405	3357	0.08
18	B₂	1632	1609	0.99
19	B₂	1362	1343	19.45
20	B₂	1024	1009	49.21
21	B₂	784	773	455.82

Unscaled Zero Point Vibrational Energy (zpe) 17696.8 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 17443.8 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 B97D3/6-311G**

A	B	C
1.17529	0.29832	0.27040

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

Geometric Data calculated at B97D3/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.554
N2	0.000	1.271	-0.183
N3	0.000	-1.271	-0.183
H4	0.883	0.000	1.207
H5	-0.883	0.000	1.207
H6	0.816	1.316	-0.794
H7	-0.816	1.316	-0.794
H8	-0.816	-1.316	-0.794
H9	0.816	-1.316	-0.794

Atom - Atom Distances (Å)

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4699	1.4699	1.0975	1.0975	2.0528	2.0528	2.0528	2.0528
N2	1.4699		2.5429	2.0802	2.0802	1.0199	1.0199	2.7807	2.7807
N3	1.4699	2.5429		2.0802	2.0802	2.7807	2.7807	1.0199	1.0199
H4	1.0975	2.0802	2.0802		1.7653	2.3951	2.9355	2.9355	2.3951
H5	1.0975	2.0802	2.0802	1.7653		2.9355	2.3951	2.3951	2.9355
H6	2.0528	1.0199	2.7807	2.3951	2.9355		1.6318	3.0966	2.6317
H7	2.0528	1.0199	2.7807	2.9355	2.3951	1.6318		2.6317	3.0966
H8	2.0528	2.7807	1.0199	2.9355	2.3951	3.0966	2.6317		1.6318
H9	2.0528	2.7807	1.0199	2.3951	2.9355	2.6317	3.0966	1.6318

picture of diaminomethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.455	C1	N2	H7	110.455
C1	N3	H8	110.455	C1	N3	H9	110.455
N2	C1	N3	121.707	N2	C1	H4	106.663
N2	C1	H5	106.663	N3	C1	H4	106.663
N3	C1	H5	106.663	H4	C1	H5	107.863
H6	N2	H7	107.856	H8	N3	H9	107.856

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.059
2	N	-0.441
3	N	-0.441
4	H	0.123
5	H	0.123
6	H	0.174
7	H	0.174
8	H	0.174
9	H	0.174

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	-1.854	1.854
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.934	0.000	0.000
y	0.000	-25.990	0.000
z	0.000	0.000	-18.190

Traceless
	x	y	z
x	5.156	0.000	0.000
y	0.000	-8.428	0.000
z	0.000	0.000	3.271

Polar
3z²-r²	6.543
x²-y²	9.056
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	4.328	0.000	0.000
y	0.000	4.743	0.000
z	0.000	0.000	4.274

<r²> (average value of r²) Å²

<r²>	54.247
(<r²>)^1/2	7.365

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/6-311G**

	hartrees
Energy at 0K	-151.161758
Energy at 298.15K	-151.169694
HF Energy	-151.161758
Nuclear repulsion energy	83.225506

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 B97D3/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3511	3461	0.39
2	A	3418	3369	0.18
3	A	2864	2823	136.88
4	A	1617	1593	0.67
5	A	1507	1485	1.95
6	A	1343	1324	1.70
7	A	1187	1170	2.72
8	A	945	932	1.21
9	A	862	850	166.44
10	A	477	471	0.45
11	A	293	289	21.17
12	B	3511	3461	0.23
13	B	3418	3369	5.91
14	B	2875	2834	123.37
15	B	1614	1591	71.19
16	B	1422	1402	31.81
17	B	1232	1215	13.16
18	B	1103	1087	20.76
19	B	964	950	19.99
20	B	825	813	151.23
21	B	273	269	78.78

Unscaled Zero Point Vibrational Energy (zpe) 17630.9 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 17378.7 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 B97D3/6-311G**

A	B	C
1.20380	0.31717	0.27604

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

Geometric Data calculated at B97D3/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.548
N2	0.000	1.178	-0.320
N3	0.000	-1.178	-0.320
H4	0.886	-0.090	1.208
H5	-0.886	0.090	1.208
H6	-0.033	2.027	0.240
H7	0.871	1.193	-0.850
H8	0.033	-2.027	0.240
H9	-0.871	-1.193	-0.850

Atom - Atom Distances (Å)

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4635	1.4635	1.1082	1.1082	2.0510	2.0337	2.0510	2.0337
N2	1.4635		2.3562	2.1744	2.0749	1.0182	1.0193	3.2544	2.5808
N3	1.4635	2.3562		2.0749	2.1744	3.2544	2.5808	1.0182	1.0193
H4	1.1082	2.1744	2.0749		1.7802	2.5026	2.4253	2.3280	2.9220
H5	1.1082	2.0749	2.1744	1.7802		2.3280	2.9220	2.5026	2.4253
H6	2.0510	1.0182	3.2544	2.5026	2.3280		1.6435	4.0555	3.5017
H7	2.0337	1.0193	2.5808	2.4253	2.9220	1.6435		3.5017	2.9537
H8	2.0510	3.2544	1.0182	2.3280	2.5026	4.0555	3.5017		1.6435
H9	2.0337	2.5808	1.0193	2.9220	2.4253	3.5017	2.9537	1.6435

picture of diaminomethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.147	C1	N2	H7	109.193
C1	N3	H8	111.147	C1	N3	H9	109.193
N2	C1	N3	107.485	N2	C1	H4	114.606
N2	C1	H5	106.815	N3	C1	H4	106.815
N3	C1	H5	114.606	H4	C1	H5	106.750
H6	N2	H7	108.318	H8	N3	H9	108.318

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.004
2	N	-0.463
3	N	-0.463
4	H	0.088
5	H	0.088
6	H	0.184
7	H	0.192
8	H	0.184
9	H	0.192

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	1.438	1.438
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.743	2.887	0.000
y	2.887	-16.658	0.000
z	0.000	0.000	-20.521

Traceless
	x	y	z
x	-1.153	2.887	0.000
y	2.887	3.473	0.000
z	0.000	0.000	-2.320

Polar
3z²-r²	-4.641
x²-y²	-3.084
xy	2.887
xz	0.000
yz	0.000

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

	x	y	z
x	3.860	0.069	0.000
y	0.069	5.153	0.000
z	0.000	0.000	4.298

<r²> (average value of r²) Å²

<r²>	53.170
(<r²>)^1/2	7.292

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: B97D3/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	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 NH2CH2NH2 (diaminomethane)

using model chemistry: B97D3/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)