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 B97D3/3-21G

	hartrees
Energy at 0K	-150.275415
Energy at 298.15K	-150.283289
HF Energy	-150.275415
Nuclear repulsion energy

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 B97D3/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3296	3240	19.32
2	A₁	3024	2972	41.53
3	A₁	1701	1672	25.58
4	A₁	1496	1471	2.15
5	A₁	1046	1029	39.08
6	A₁	718	706	2.88
7	A₁	433	426	6.22
8	A₂	3401	3343	0.00
9	A₂	1399	1375	0.00
10	A₂	1080	1062	0.00
11	A₂	283	278	0.00
12	B₁	3402	3344	11.28
13	B₁	3075	3022	28.49
14	B₁	1355	1332	1.12
15	B₁	822	808	0.01
16	B₁	442	435	115.52
17	B₂	3294	3238	2.27
18	B₂	1686	1658	0.19
19	B₂	1378	1354	4.38
20	B₂	998	981	13.14
21	B₂	598	588	576.21

Unscaled Zero Point Vibrational Energy (zpe) 17463.4 cm^-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 17166.5 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 B97D3/3-21G

A	B	C
1.16433	0.28695	0.26182

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

Geometric Data calculated at B97D3/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.557
N2	0.000	1.292	-0.186
N3	0.000	-1.292	-0.186
H4	0.889	0.000	1.201
H5	-0.889	0.000	1.201
H6	0.837	1.374	-0.783
H7	-0.837	1.374	-0.783
H8	-0.837	-1.374	-0.783
H9	0.837	-1.374	-0.783

Atom - Atom Distances (Å)

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4900	1.4900	1.0980	1.0980	2.0938	2.0938	2.0938	2.0938
N2	1.4900		2.5832	2.0935	2.0935	1.0315	1.0315	2.8569	2.8569
N3	1.4900	2.5832		2.0935	2.0935	2.8569	2.8569	1.0315	1.0315
H4	1.0980	2.0935	2.0935		1.7786	2.4138	2.9672	2.9672	2.4138
H5	1.0980	2.0935	2.0935	1.7786		2.9672	2.4138	2.4138	2.9672
H6	2.0938	1.0315	2.8569	2.4138	2.9672		1.6745	3.2178	2.7478
H7	2.0938	1.0315	2.8569	2.9672	2.4138	1.6745		2.7478	3.2178
H8	2.0938	2.8569	1.0315	2.9672	2.4138	3.2178	2.7478		1.6745
H9	2.0938	2.8569	1.0315	2.4138	2.9672	2.7478	3.2178	1.6745

picture of diaminomethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.880	C1	N2	H7	111.880
C1	N3	H8	111.880	C1	N3	H9	111.880
N2	C1	N3	121.396	N2	C1	H4	106.610
N2	C1	H5	106.610	N3	C1	H4	106.610
N3	C1	H5	106.610	H4	C1	H5	108.525
H6	N2	H7	109.104	H8	N3	H9	109.104

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.163
2	N	-0.648
3	N	-0.648
4	H	0.222
5	H	0.222
6	H	0.254
7	H	0.254
8	H	0.254
9	H	0.254

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	-2.203	2.203
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.492	0.000	0.000
y	0.000	-25.624	0.000
z	0.000	0.000	-17.569

Traceless
	x	y	z
x	5.105	0.000	0.000
y	0.000	-8.594	0.000
z	0.000	0.000	3.488

Polar
3z²-r²	6.977
x²-y²	9.133
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	3.733	0.000	0.000
y	0.000	3.746	0.000
z	0.000	0.000	3.215

<r²> (average value of r²) Å²

<r²>	55.399
(<r²>)^1/2	7.443

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/3-21G

	hartrees
Energy at 0K	-150.269449
Energy at 298.15K	-150.277283
HF Energy	-150.269449
Nuclear repulsion energy

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 B97D3/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3450	3392	1.21
2	A	3332	3276	0.00
3	A	2842	2794	140.65
4	A	1668	1639	0.30
5	A	1564	1538	4.46
6	A	1358	1335	3.04
7	A	1176	1156	1.03
8	A	934	918	0.02
9	A	724	712	241.04
10	A	470	462	4.96
11	A	309	304	15.72
12	B	3450	3392	2.06
13	B	3332	3275	13.05
14	B	2849	2800	156.93
15	B	1659	1631	50.51
16	B	1435	1411	34.53
17	B	1232	1211	19.59
18	B	1105	1086	21.53
19	B	960	944	3.97
20	B	657	646	200.43
21	B	278	273	112.23

Unscaled Zero Point Vibrational Energy (zpe) 17392.6 cm^-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 17097.0 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 B97D3/3-21G

A	B	C
1.16351	0.31493	0.27184

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

Geometric Data calculated at B97D3/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.568
N2	0.000	1.181	-0.319
N3	0.000	-1.181	-0.319
H4	0.887	-0.112	1.230
H5	-0.887	0.112	1.230
H6	-0.086	2.061	0.204
H7	0.847	1.182	-0.903
H8	0.086	-2.061	0.204
H9	-0.847	-1.182	-0.903

Atom - Atom Distances (Å)

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4775	1.4775	1.1129	1.1129	2.0949	2.0684	2.0949	2.0684
N2	1.4775		2.3624	2.2052	2.0813	1.0278	1.0284	3.2857	2.5772
N3	1.4775	2.3624		2.0813	2.2052	3.2857	2.5772	1.0278	1.0284
H4	1.1129	2.2052	2.0813		1.7887	2.5931	2.4957	2.3438	2.9500
H5	1.1129	2.0813	2.2052	1.7887		2.3438	2.9500	2.5931	2.4957
H6	2.0949	1.0278	3.2857	2.5931	2.3438		1.6940	4.1262	3.5106
H7	2.0684	1.0284	2.5772	2.4957	2.9500	1.6940		3.5106	2.9079
H8	2.0949	3.2857	1.0278	2.3438	2.5931	4.1262	3.5106		1.6940
H9	2.0684	2.5772	1.0284	2.9500	2.4957	3.5106	2.9079	1.6940

picture of diaminomethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	112.957	C1	N2	H7	110.590
C1	N3	H8	112.957	C1	N3	H9	110.590
N2	C1	N3	106.967	N2	C1	H4	115.619
N2	C1	H5	106.237	N3	C1	H4	106.237
N3	C1	H5	115.619	H4	C1	H5	106.508
H6	N2	H7	110.591	H8	N3	H9	110.591

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.087
2	N	-0.657
3	N	-0.657
4	H	0.167
5	H	0.167
6	H	0.260
7	H	0.273
8	H	0.260
9	H	0.273

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	1.406	1.406
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.566	2.979	0.000
y	2.979	-15.595	0.000
z	0.000	0.000	-19.987

Traceless
	x	y	z
x	-1.776	2.979	0.000
y	2.979	4.181	0.000
z	0.000	0.000	-2.406

Polar
3z²-r²	-4.812
x²-y²	-3.971
xy	2.979
xz	0.000
yz	0.000

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

	x	y	z
x	2.948	-0.118	0.000
y	-0.118	4.550	0.000
z	0.000	0.000	3.557

<r²> (average value of r²) Å²

<r²>	53.463
(<r²>)^1/2	7.312

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: B97D3/3-21G

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: B97D3/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)