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	hartrees
Energy at 0K	-29.022293
Energy at 298.15K	-29.029996
HF Energy	-29.022293
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	49.605170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3484	3395	6.26
2	A₁	3031	2954	57.60
3	A₁	1697	1653	56.91
4	A₁	1488	1450	1.88
5	A₁	1046	1019	59.52
6	A₁	680	663	85.44
7	A₁	441	430	1.94
8	A₂	3617	3525	0.00
9	A₂	1387	1351	0.00
10	A₂	1040	1014	0.00
11	A₂	220	215	0.00
12	B₁	3618	3526	1.27
13	B₁	3089	3011	41.73
14	B₁	1336	1302	0.49
15	B₁	830	808	0.53
16	B₁	393	383	87.63
17	B₂	3486	3397	0.09
18	B₂	1687	1644	18.59
19	B₂	1398	1363	15.82
20	B₂	1057	1030	142.95
21	B₂	511	498	600.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.552
N2	0.000	1.275	-0.200
N3	0.000	-1.275	-0.200
H4	0.883	0.000	1.201
H5	-0.883	0.000	1.201
H6	0.846	1.470	-0.730
H7	-0.846	1.470	-0.730
H8	-0.846	-1.470	-0.730
H9	0.846	-1.470	-0.730

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4801	1.4801	1.0962	1.0962	2.1258	2.1258	2.1258	2.1258
N2	1.4801		2.5506	2.0900	2.0900	1.0170	1.0170	2.9215	2.9215
N3	1.4801	2.5506		2.0900	2.0900	2.9215	2.9215	1.0170	1.0170
H4	1.0962	2.0900	2.0900		1.7660	2.4274	2.9798	2.9798	2.4274
H5	1.0962	2.0900	2.0900	1.7660		2.9798	2.4274	2.4274	2.9798
H6	2.1258	1.0170	2.9215	2.4274	2.9798		1.6914	3.3924	2.9407
H7	2.1258	1.0170	2.9215	2.9798	2.4274	1.6914		2.9407	3.3924
H8	2.1258	2.9215	1.0170	2.9798	2.4274	3.3924	2.9407		1.6914
H9	2.1258	2.9215	1.0170	2.4274	2.9798	2.9407	3.3924	1.6914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	115.456	C1	N2	H7	115.456
C1	N3	H8	115.456	C1	N3	H9	115.456
N2	C1	N3	119.007	N2	C1	H4	107.503
N2	C1	H5	107.503	N3	C1	H4	107.503
N3	C1	H5	107.503	H4	C1	H5	107.312
H6	N2	H7	112.508	H8	N3	H9	112.508

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: B3LYP/CEP-121G

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	-0.290
2	N	-0.523
3	N	-0.523
4	H	0.164
5	H	0.164
6	H	0.252
7	H	0.252
8	H	0.252
9	H	0.252

<r²>	48.580
(<r²>)^1/2	6.970

All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)