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	hartrees
Energy at 0K	-149.061265
Energy at 298.15K	-149.069095
HF Energy	-149.061265
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	80.098835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3344	3055	54.78
2	A₁	3261	2979	1.78
3	A₁	1823	1665	4.41
4	A₁	1580	1444	0.23
5	A₁	1226	1120	0.91
6	A₁	880	804	7.72
7	A₁	419	383	15.25
8	A₂	3531	3226	0.00
9	A₂	1466	1340	0.00
10	A₂	1152	1052	0.00
11	A₂	309	282	0.00
12	B₁	3531	3226	45.88
13	B₁	3375	3083	0.09
14	B₁	1469	1342	3.32
15	B₁	868	793	0.17
16	B₁	395	361	105.45
17	B₂	3342	3053	1.90
18	B₂	1819	1662	1.24
19	B₂	1419	1296	16.17
20	B₂	1140	1041	6.39
21	B₂	887	810	208.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.587
N2	0.000	1.322	-0.182
N3	0.000	-1.322	-0.182
H4	0.905	0.000	1.235
H5	-0.905	0.000	1.235
H6	0.828	1.225	-0.860
H7	-0.828	1.225	-0.860
H8	-0.828	-1.225	-0.860
H9	0.828	-1.225	-0.860

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.5296	1.5296	1.1134	1.1134	2.0682	2.0682	2.0682	2.0682
N2	1.5296		2.6444	2.1393	2.1393	1.0741	1.0741	2.7625	2.7625
N3	1.5296	2.6444		2.1393	2.1393	2.7625	2.7625	1.0741	1.0741
H4	1.1134	2.1393	2.1393		1.8098	2.4278	2.9819	2.9819	2.4278
H5	1.1134	2.1393	2.1393	1.8098		2.9819	2.4278	2.4278	2.9819
H6	2.0682	1.0741	2.7625	2.4278	2.9819		1.6561	2.9570	2.4497
H7	2.0682	1.0741	2.7625	2.9819	2.4278	1.6561		2.4497	2.9570
H8	2.0682	2.7625	1.0741	2.9819	2.4278	2.9570	2.4497		1.6561
H9	2.0682	2.7625	1.0741	2.4278	2.9819	2.4497	2.9570	1.6561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	103.806	C1	N2	H7	103.806
C1	N3	H8	103.806	C1	N3	H9	103.806
N2	C1	N3	119.634	N2	C1	H4	107.032
N2	C1	H5	107.032	N3	C1	H4	107.032
N3	C1	H5	107.032	H4	C1	H5	108.733
H6	N2	H7	100.874	H8	N3	H9	100.874

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: PBEPBE/STO-3G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.042
2	N	-0.350
3	N	-0.350
4	H	0.088
5	H	0.088
6	H	0.142
7	H	0.142
8	H	0.142
9	H	0.142

<r²>	55.492
(<r²>)^1/2	7.449

All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)