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/cc-pVTZ

	hartrees
Energy at 0K	-151.181760
Energy at 298.15K	-151.189690
HF Energy	-151.181760
Nuclear repulsion energy	82.814924

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3408	3361	6.51
2	A₁	2993	2951	44.10
3	A₁	1638	1615	34.82
4	A₁	1458	1438	0.05
5	A₁	1075	1060	29.80
6	A₁	825	814	0.06
7	A₁	446	440	3.68
8	A₂	3495	3446	0.00
9	A₂	1370	1351	0.00
10	A₂	1060	1045	0.00
11	A₂	249	245	0.00
12	B₁	3493	3444	0.76
13	B₁	3034	2991	30.47
14	B₁	1348	1329	0.55
15	B₁	834	823	0.20
16	B₁	387	381	76.41
17	B₂	3408	3361	0.37
18	B₂	1626	1603	1.87
19	B₂	1358	1339	17.27
20	B₂	1019	1005	48.61
21	B₂	780	769	433.64

Unscaled Zero Point Vibrational Energy (zpe) 17651.2 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 17404.1 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/cc-pVTZ

A	B	C
1.17951	0.29908	0.27115

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.554
N2	0.000	1.269	-0.183
N3	0.000	-1.269	-0.183
H4	0.881	0.000	1.204
H5	-0.881	0.000	1.204
H6	0.815	1.319	-0.791
H7	-0.815	1.319	-0.791
H8	-0.815	-1.319	-0.791
H9	0.815	-1.319	-0.791

Atom - Atom Distances (Å)

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4676	1.4676	1.0953	1.0953	2.0520	2.0520	2.0520	2.0520
N2	1.4676		2.5383	2.0765	2.0765	1.0176	1.0176	2.7803	2.7803
N3	1.4676	2.5383		2.0765	2.0765	2.7803	2.7803	1.0176	1.0176
H4	1.0953	2.0765	2.0765		1.7630	2.3921	2.9317	2.9317	2.3921
H5	1.0953	2.0765	2.0765	1.7630		2.9317	2.3921	2.3921	2.9317
H6	2.0520	1.0176	2.7803	2.3921	2.9317		1.6295	3.1002	2.6374
H7	2.0520	1.0176	2.7803	2.9317	2.3921	1.6295		2.6374	3.1002
H8	2.0520	2.7803	1.0176	2.9317	2.3921	3.1002	2.6374		1.6295
H9	2.0520	2.7803	1.0176	2.3921	2.9317	2.6374	3.1002	1.6295

picture of diaminomethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.552	C1	N2	H7	110.552
C1	N3	H8	110.552	C1	N3	H9	110.552
N2	C1	N3	121.548	N2	C1	H4	106.700
N2	C1	H5	106.700	N3	C1	H4	106.700
N3	C1	H5	106.700	H4	C1	H5	107.895
H6	N2	H7	107.865	H8	N3	H9	107.865

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.014
2	N	-0.291
3	N	-0.291
4	H	0.080
5	H	0.080
6	H	0.109
7	H	0.109
8	H	0.109
9	H	0.109

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	-1.747	1.747
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.009	0.000	0.000
y	0.000	-25.818	0.000
z	0.000	0.000	-18.403

Traceless
	x	y	z
x	5.102	0.000	0.000
y	0.000	-8.113	0.000
z	0.000	0.000	3.011

Polar
3z²-r²	6.022
x²-y²	8.810
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	4.554	0.000	0.000
y	0.000	5.192	0.000
z	0.000	0.000	4.676

<r²> (average value of r²) Å²

<r²>	54.174
(<r²>)^1/2	7.360

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-151.178728
Energy at 298.15K	-151.186615
HF Energy	-151.178728
Nuclear repulsion energy	83.298997

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3513	3464	0.06
2	A	3421	3373	0.06
3	A	2879	2838	122.59
4	A	1611	1589	0.94
5	A	1503	1482	1.29
6	A	1340	1321	2.01
7	A	1186	1170	3.10
8	A	940	927	0.55
9	A	850	838	154.96
10	A	475	469	0.72
11	A	277	273	18.99
12	B	3514	3465	0.07
13	B	3421	3373	3.68
14	B	2892	2851	104.90
15	B	1611	1588	60.13
16	B	1419	1400	29.35
17	B	1232	1215	11.21
18	B	1098	1083	24.62
19	B	958	944	17.74
20	B	813	802	146.22
21	B	257	253	67.03

Unscaled Zero Point Vibrational Energy (zpe) 17605.0 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 17358.6 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/cc-pVTZ

A	B	C
1.21407	0.31631	0.27590

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.545
N2	0.000	1.179	-0.319
N3	0.000	-1.179	-0.319
H4	0.884	-0.088	1.202
H5	-0.884	0.088	1.202
H6	-0.048	2.026	0.241
H7	0.871	1.208	-0.844
H8	0.048	-2.026	0.241
H9	-0.871	-1.208	-0.844

Atom - Atom Distances (Å)

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4619	1.4619	1.1046	1.1046	2.0495	2.0361	2.0495	2.0361
N2	1.4619		2.3588	2.1681	2.0698	1.0161	1.0171	3.2545	2.5946
N3	1.4619	2.3588		2.0698	2.1681	3.2545	2.5946	1.0161	1.0171
H4	1.1046	2.1681	2.0698		1.7762	2.5024	2.4219	2.3191	2.9183
H5	1.1046	2.0698	2.1681	1.7762		2.3191	2.9183	2.5024	2.4219
H6	2.0495	1.0161	3.2545	2.5024	2.3191		1.6401	4.0536	3.5089
H7	2.0361	1.0171	2.5946	2.4219	2.9183	1.6401		3.5089	2.9774
H8	2.0495	3.2545	1.0161	2.3191	2.5024	4.0536	3.5089		1.6401
H9	2.0361	2.5946	1.0171	2.9183	2.4219	3.5089	2.9774	1.6401

picture of diaminomethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.196	C1	N2	H7	109.484
C1	N3	H8	111.196	C1	N3	H9	109.484
N2	C1	N3	107.739	N2	C1	H4	114.465
N2	C1	H5	106.788	N3	C1	H4	106.788
N3	C1	H5	114.465	H4	C1	H5	106.817
H6	N2	H7	108.220	H8	N3	H9	108.220

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.020
2	N	-0.296
3	N	-0.296
4	H	0.047
5	H	0.047
6	H	0.113
7	H	0.126
8	H	0.113
9	H	0.126

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	1.354	1.354
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.826	2.673	0.000
y	2.673	-16.867	0.000
z	0.000	0.000	-20.657

Traceless
	x	y	z
x	-1.064	2.673	0.000
y	2.673	3.375	0.000
z	0.000	0.000	-2.311

Polar
3z²-r²	-4.622
x²-y²	-2.959
xy	2.673
xz	0.000
yz	0.000

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

	x	y	z
x	4.238	0.089	0.000
y	0.089	5.574	0.000
z	0.000	0.000	4.678

<r²> (average value of r²) Å²

<r²>	53.275
(<r²>)^1/2	7.299

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: B97D3/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)