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/TZVP

	hartrees
Energy at 0K	-151.221211
Energy at 298.15K	-151.229196
HF Energy	-151.221211
Nuclear repulsion energy	83.339198

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3540	3381	0.10
2	A₁	3080	2942	38.35
3	A₁	1677	1601	59.27
4	A₁	1490	1423	1.14
5	A₁	1101	1051	43.98
6	A₁	849	810	9.83
7	A₁	464	443	2.72
8	A₂	3632	3469	0.00
9	A₂	1414	1350	0.00
10	A₂	1085	1036	0.00
11	A₂	253	242	0.00
12	B₁	3630	3467	0.79
13	B₁	3126	2985	27.40
14	B₁	1374	1312	0.05
15	B₁	858	819	0.49
16	B₁	391	374	96.08
17	B₂	3542	3383	0.55
18	B₂	1668	1593	8.11
19	B₂	1416	1352	21.34
20	B₂	1102	1052	93.41
21	B₂	759	725	442.98

Unscaled Zero Point Vibrational Energy (zpe) 18223.4 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 17403.4 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/TZVP

A	B	C
1.18985	0.30361	0.27545

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.538
N2	0.000	1.280	-0.181
N3	0.000	-1.280	-0.181
H4	0.879	0.000	1.182
H5	-0.879	0.000	1.182
H6	0.819	1.371	-0.766
H7	-0.819	1.371	-0.766
H8	-0.819	-1.371	-0.766
H9	0.819	-1.371	-0.766

Atom - Atom Distances (Å)

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4680	1.4680	1.0893	1.0893	2.0618	2.0618	2.0618	2.0618
N2	1.4680		2.5596	2.0656	2.0656	1.0103	1.0103	2.8356	2.8356
N3	1.4680	2.5596		2.0656	2.0656	2.8356	2.8356	1.0103	1.0103
H4	1.0893	2.0656	2.0656		1.7584	2.3824	2.9249	2.9249	2.3824
H5	1.0893	2.0656	2.0656	1.7584		2.9249	2.3824	2.3824	2.9249
H6	2.0618	1.0103	2.8356	2.3824	2.9249		1.6372	3.1941	2.7426
H7	2.0618	1.0103	2.8356	2.9249	2.3824	1.6372		2.7426	3.1941
H8	2.0618	2.8356	1.0103	2.9249	2.3824	3.1941	2.7426		1.6372
H9	2.0618	2.8356	1.0103	2.3824	2.9249	2.7426	3.1941	1.6372

picture of diaminomethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.260	C1	N2	H7	111.260
C1	N3	H8	111.260	C1	N3	H9	111.260
N2	C1	N3	121.336	N2	C1	H4	106.812
N2	C1	H5	106.812	N3	C1	H4	106.812
N3	C1	H5	106.812	H4	C1	H5	107.625
H6	N2	H7	108.249	H8	N3	H9	108.249

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.197
2	N	-0.425
3	N	-0.425
4	H	0.140
5	H	0.140
6	H	0.192
7	H	0.192
8	H	0.192
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	-1.972	1.972
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.632	0.000	0.000
y	0.000	-26.308	0.000
z	0.000	0.000	-18.328

Traceless
	x	y	z
x	5.686	0.000	0.000
y	0.000	-8.828	0.000
z	0.000	0.000	3.142

Polar
3z²-r²	6.285
x²-y²	9.676
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	4.291	0.000	0.000
y	0.000	4.688	0.000
z	0.000	0.000	4.280

<r²> (average value of r²) Å²

<r²>	53.746
(<r²>)^1/2	7.331

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-151.219095
Energy at 298.15K	-151.227100
HF Energy	-151.219095
Nuclear repulsion energy	83.820656

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3644	3480	1.33
2	A	3548	3389	0.28
3	A	2974	2840	110.84
4	A	1658	1583	2.17
5	A	1539	1470	0.99
6	A	1372	1310	3.61
7	A	1232	1177	4.76
8	A	991	947	10.78
9	A	851	813	188.37
10	A	496	474	0.59
11	A	312	298	24.19
12	B	3644	3480	2.96
13	B	3550	3390	0.54
14	B	2996	2861	88.60
15	B	1651	1577	94.08
16	B	1473	1406	35.90
17	B	1257	1200	16.88
18	B	1156	1104	31.46
19	B	991	946	18.01
20	B	818	781	157.74
21	B	276	263	82.92

Unscaled Zero Point Vibrational Energy (zpe) 18213.7 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 17394.0 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 wB97X-D/TZVP

A	B	C
1.22947	0.32091	0.27928

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.545
N2	0.000	1.173	-0.311
N3	0.000	-1.173	-0.311
H4	0.881	-0.076	1.198
H5	-0.881	0.076	1.198
H6	-0.037	2.029	0.226
H7	0.833	1.183	-0.886
H8	0.037	-2.029	0.226
H9	-0.833	-1.183	-0.886

Atom - Atom Distances (Å)

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4517	1.4517	1.0997	1.0997	2.0539	2.0349	2.0539	2.0349
N2	1.4517		2.3452	2.1477	2.0632	1.0110	1.0123	3.2461	2.5637
N3	1.4517	2.3452		2.0632	2.1477	3.2461	2.5637	1.0110	1.0123
H4	1.0997	2.1477	2.0632		1.7695	2.4936	2.4354	2.3392	2.9170
H5	1.0997	2.0632	2.1477	1.7695		2.3392	2.9170	2.4936	2.4354
H6	2.0539	1.0110	3.2461	2.4936	2.3392		1.6458	4.0579	3.4904
H7	2.0349	1.0123	2.5637	2.4354	2.9170	1.6458		3.4904	2.8930
H8	2.0539	3.2461	1.0110	2.3392	2.4936	4.0579	3.4904		1.6458
H9	2.0349	2.5637	1.0123	2.9170	2.4354	3.4904	2.8930	1.6458

picture of diaminomethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.785	C1	N2	H7	110.076
C1	N3	H8	111.785	C1	N3	H9	110.076
N2	C1	N3	107.758	N2	C1	H4	113.942
N2	C1	H5	107.124	N3	C1	H4	107.124
N3	C1	H5	113.942	H4	C1	H5	107.125
H6	N2	H7	108.868	H8	N3	H9	108.868

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.107
2	N	-0.456
3	N	-0.456
4	H	0.098
5	H	0.098
6	H	0.201
7	H	0.211
8	H	0.201
9	H	0.211

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	1.523	1.523
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.070	2.972	0.000
y	2.972	-16.503	0.000
z	0.000	0.000	-20.604

Traceless
	x	y	z
x	-1.517	2.972	0.000
y	2.972	3.834	0.000
z	0.000	0.000	-2.317

Polar
3z²-r²	-4.634
x²-y²	-3.568
xy	2.972
xz	0.000
yz	0.000

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

	x	y	z
x	3.994	-0.015	0.000
y	-0.015	4.943	0.000
z	0.000	0.000	4.382

<r²> (average value of r²) Å²

<r²>	52.750
(<r²>)^1/2	7.263

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: wB97X-D/TZVP

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/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)