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 wB97X-D/6-311G**

	hartrees
Energy at 0K	-151.207392
Energy at 298.15K	-151.215425
HF Energy	-151.207392
Nuclear repulsion energy	83.279296

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3528	3374	1.17
2	A₁	3070	2936	44.86
3	A₁	1673	1600	50.35
4	A₁	1493	1428	0.86
5	A₁	1114	1065	39.75
6	A₁	875	837	3.07
7	A₁	464	444	4.57
8	A₂	3614	3457	0.00
9	A₂	1412	1350	0.00
10	A₂	1088	1041	0.00
11	A₂	262	251	0.00
12	B₁	3612	3455	0.00
13	B₁	3114	2978	31.75
14	B₁	1377	1317	0.63
15	B₁	861	823	0.61
16	B₁	405	387	95.36
17	B₂	3529	3376	0.01
18	B₂	1665	1593	5.36
19	B₂	1408	1347	19.94
20	B₂	1107	1059	80.63
21	B₂	792	757	432.77

Unscaled Zero Point Vibrational Energy (zpe) 18230.8 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 17437.8 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 wB97X-D/6-311G**

A	B	C
1.18271	0.30413	0.27536

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.539
N2	0.000	1.281	-0.180
N3	0.000	-1.281	-0.180
H4	0.881	0.000	1.183
H5	-0.881	0.000	1.183
H6	0.818	1.361	-0.769
H7	-0.818	1.361	-0.769
H8	-0.818	-1.361	-0.769
H9	0.818	-1.361	-0.769

Atom - Atom Distances (Å)

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4689	1.4689	1.0910	1.0910	2.0573	2.0573	2.0573	2.0573
N2	1.4689		2.5619	2.0673	2.0673	1.0115	1.0115	2.8277	2.8277
N3	1.4689	2.5619		2.0673	2.0673	2.8277	2.8277	1.0115	1.0115
H4	1.0910	2.0673	2.0673		1.7612	2.3805	2.9238	2.9238	2.3805
H5	1.0910	2.0673	2.0673	1.7612		2.9238	2.3805	2.3805	2.9238
H6	2.0573	1.0115	2.8277	2.3805	2.9238		1.6364	3.1758	2.7217
H7	2.0573	1.0115	2.8277	2.9238	2.3805	1.6364		2.7217	3.1758
H8	2.0573	2.8277	1.0115	2.9238	2.3805	3.1758	2.7217		1.6364
H9	2.0573	2.8277	1.0115	2.3805	2.9238	2.7217	3.1758	1.6364

picture of diaminomethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.730	C1	N2	H7	110.730
C1	N3	H8	110.730	C1	N3	H9	110.730
N2	C1	N3	121.403	N2	C1	H4	106.792
N2	C1	H5	106.792	N3	C1	H4	106.792
N3	C1	H5	106.792	H4	C1	H5	107.636
H6	N2	H7	107.982	H8	N3	H9	107.982

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.057
2	N	-0.467
3	N	-0.467
4	H	0.130
5	H	0.130
6	H	0.183
7	H	0.183
8	H	0.183
9	H	0.183

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	-1.923	1.923
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.665	0.000	0.000
y	0.000	-25.914	0.000
z	0.000	0.000	-18.004

Traceless
	x	y	z
x	5.295	0.000	0.000
y	0.000	-8.580	0.000
z	0.000	0.000	3.285

Polar
3z²-r²	6.570
x²-y²	9.249
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	4.151	0.000	0.000
y	0.000	4.302	0.000
z	0.000	0.000	4.038

<r²> (average value of r²) Å²

<r²>	53.529
(<r²>)^1/2	7.316

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-151.204475
Energy at 298.15K	-151.212502
HF Energy	-151.204475
Nuclear repulsion energy	83.753236

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3631	3473	0.43
2	A	3540	3386	0.00
3	A	2958	2830	113.62
4	A	1654	1582	1.93
5	A	1539	1472	0.93
6	A	1374	1315	1.83
7	A	1233	1179	5.65
8	A	995	952	9.59
9	A	877	839	171.64
10	A	494	473	0.12
11	A	310	296	24.42
12	B	3631	3473	1.00
13	B	3540	3386	0.59
14	B	2978	2849	99.93
15	B	1650	1578	86.82
16	B	1469	1405	29.79
17	B	1259	1204	15.81
18	B	1159	1108	25.03
19	B	998	955	23.35
20	B	844	807	145.37
21	B	284	271	80.68

Unscaled Zero Point Vibrational Energy (zpe) 18208.5 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 17416.5 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 wB97X-D/6-311G**

A	B	C
1.22151	0.32132	0.27941

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.546
N2	0.000	1.171	-0.313
N3	0.000	-1.171	-0.313
H4	0.882	-0.078	1.201
H5	-0.882	0.078	1.201
H6	-0.029	2.025	0.229
H7	0.843	1.176	-0.876
H8	0.029	-2.025	0.229
H9	-0.843	-1.176	-0.876

Atom - Atom Distances (Å)

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4523	1.4523	1.1018	1.1018	2.0500	2.0282	2.0500	2.0282
N2	1.4523		2.3423	2.1523	2.0654	1.0121	1.0134	3.2422	2.5564
N3	1.4523	2.3423		2.0654	2.1523	3.2422	2.5564	1.0121	1.0134
H4	1.1018	2.1523	2.0654		1.7716	2.4899	2.4263	2.3375	2.9145
H5	1.1018	2.0654	2.1523	1.7716		2.3375	2.9145	2.4899	2.4263
H6	2.0500	1.0121	3.2422	2.4899	2.3375		1.6437	4.0509	3.4829
H7	2.0282	1.0134	2.5564	2.4263	2.9145	1.6437		3.4829	2.8936
H8	2.0500	3.2422	1.0121	2.3375	2.4899	4.0509	3.4829		1.6437
H9	2.0282	2.5564	1.0134	2.9145	2.4263	3.4829	2.8936	1.6437

picture of diaminomethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.324	C1	N2	H7	109.393
C1	N3	H8	111.324	C1	N3	H9	109.393
N2	C1	N3	107.488	N2	C1	H4	114.141
N2	C1	H5	107.126	N3	C1	H4	107.126
N3	C1	H5	114.141	H4	C1	H5	107.011
H6	N2	H7	108.489	H8	N3	H9	108.489

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.001
2	N	-0.490
3	N	-0.490
4	H	0.095
5	H	0.095
6	H	0.193
7	H	0.202
8	H	0.193
9	H	0.202

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	1.469	1.469
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.682	2.954	0.000
y	2.954	-16.470	0.000
z	0.000	0.000	-20.268

Traceless
	x	y	z
x	-1.313	2.954	0.000
y	2.954	3.505	0.000
z	0.000	0.000	-2.192

Polar
3z²-r²	-4.384
x²-y²	-3.212
xy	2.954
xz	0.000
yz	0.000

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

	x	y	z
x	3.670	0.039	0.000
y	0.039	4.732	0.000
z	0.000	0.000	4.081

<r²> (average value of r²) Å²

<r²>	52.565
(<r²>)^1/2	7.250

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: wB97X-D/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: wB97X-D/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)