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	hartrees
Energy at 0K	-151.005955
Energy at 298.15K	-151.013936
HF Energy	-151.005955
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	82.495917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3362	3313	8.29
2	A₁	3000	2957	39.95
3	A₁	1658	1635	35.26
4	A₁	1459	1438	0.41
5	A₁	1096	1080	26.51
6	A₁	853	840	0.00
7	A₁	442	436	6.64
8	A₂	3454	3405	0.00
9	A₂	1375	1355	0.00
10	A₂	1062	1046	0.00
11	A₂	278	274	0.00
12	B₁	3453	3403	3.75
13	B₁	3047	3003	27.25
14	B₁	1352	1332	0.88
15	B₁	831	819	0.15
16	B₁	416	410	101.68
17	B₂	3362	3314	0.56
18	B₂	1647	1623	0.31
19	B₂	1360	1341	21.01
20	B₂	1056	1041	50.54
21	B₂	793	781	455.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.549
N2	0.000	1.275	-0.180
N3	0.000	-1.275	-0.180
H4	0.887	0.000	1.207
H5	-0.887	0.000	1.207
H6	0.820	1.315	-0.799
H7	-0.820	1.315	-0.799
H8	-0.820	-1.315	-0.799
H9	0.820	-1.315	-0.799

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4688	1.4688	1.1042	1.1042	2.0542	2.0542	2.0542	2.0542
N2	1.4688		2.5504	2.0822	2.0822	1.0282	1.0282	2.7867	2.7867
N3	1.4688	2.5504		2.0822	2.0822	2.7867	2.7867	1.0282	1.0282
H4	1.1042	2.0822	2.0822		1.7742	2.3996	2.9439	2.9439	2.3996
H5	1.1042	2.0822	2.0822	1.7742		2.9439	2.3996	2.3996	2.9439
H6	2.0542	1.0282	2.7867	2.3996	2.9439		1.6394	3.0996	2.6305
H7	2.0542	1.0282	2.7867	2.9439	2.3996	1.6394		2.6305	3.0996
H8	2.0542	2.7867	1.0282	2.9439	2.3996	3.0996	2.6305		1.6394
H9	2.0542	2.7867	1.0282	2.3996	2.9439	2.6305	3.0996	1.6394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.438	C1	N2	H7	109.438
C1	N3	H8	109.438	C1	N3	H9	109.438
N2	C1	N3	120.492	N2	C1	H4	107.189
N2	C1	H5	107.189	N3	C1	H4	107.189
N3	C1	H5	107.189	H4	C1	H5	106.905
H6	N2	H7	105.737	H8	N3	H9	105.737

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: PBEPBE/6-31G*

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	-0.135
2	N	-0.670
3	N	-0.670
4	H	0.169
5	H	0.169
6	H	0.284
7	H	0.284
8	H	0.284
9	H	0.284

<r²>	54.344
(<r²>)^1/2	7.372

All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)