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	hartrees
Energy at 0K	-151.075490
Energy at 298.15K	-151.083405
HF Energy	-151.075490
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	82.622920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3404	3366	1.92
2	A₁	2986	2952	35.08
3	A₁	1620	1602	50.40
4	A₁	1427	1411	0.76
5	A₁	1058	1046	35.69
6	A₁	806	797	5.41
7	A₁	444	439	3.01
8	A₂	3494	3455	0.00
9	A₂	1356	1341	0.00
10	A₂	1047	1035	0.00
11	A₂	260	257	0.00
12	B₁	3492	3453	0.00
13	B₁	3028	2994	24.43
14	B₁	1327	1312	0.24
15	B₁	824	814	0.17
16	B₁	399	394	87.50
17	B₂	3404	3366	0.25
18	B₂	1608	1590	3.10
19	B₂	1348	1333	17.61
20	B₂	1033	1022	76.83
21	B₂	731	723	462.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.546
N2	0.000	1.271	-0.183
N3	0.000	-1.271	-0.183
H4	0.883	0.000	1.204
H5	-0.883	0.000	1.204
H6	0.824	1.350	-0.782
H7	-0.824	1.350	-0.782
H8	-0.824	-1.350	-0.782
H9	0.824	-1.350	-0.782

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4650	1.4650	1.1006	1.1006	2.0660	2.0660	2.0660	2.0660
N2	1.4650		2.5416	2.0774	2.0774	1.0223	1.0223	2.8124	2.8124
N3	1.4650	2.5416		2.0774	2.0774	2.8124	2.8124	1.0223	1.0223
H4	1.1006	2.0774	2.0774		1.7659	2.4023	2.9464	2.9464	2.4023
H5	1.1006	2.0774	2.0774	1.7659		2.9464	2.4023	2.4023	2.9464
H6	2.0660	1.0223	2.8124	2.4023	2.9464		1.6479	3.1640	2.7010
H7	2.0660	1.0223	2.8124	2.9464	2.4023	1.6479		2.7010	3.1640
H8	2.0660	2.8124	1.0223	2.9464	2.4023	3.1640	2.7010		1.6479
H9	2.0660	2.8124	1.0223	2.4023	2.9464	2.7010	3.1640	1.6479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.076	C1	N2	H7	111.076
C1	N3	H8	111.076	C1	N3	H9	111.076
N2	C1	N3	120.314	N2	C1	H4	107.283
N2	C1	H5	107.283	N3	C1	H4	107.283
N3	C1	H5	107.283	H4	C1	H5	106.688
H6	N2	H7	107.416	H8	N3	H9	107.416

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: PBEPBE/TZVP

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	-0.252
2	N	-0.382
3	N	-0.382
4	H	0.144
5	H	0.144
6	H	0.182
7	H	0.182
8	H	0.182
9	H	0.182

<r²>	54.744
(<r²>)^1/2	7.399

All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: PBEPBE/TZVP

States and conformations

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)