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	hartrees
Energy at 0K	-151.061178
Energy at 298.15K	-151.069136
HF Energy	-151.061178
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	82.587562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3392	3361	5.62
2	A₁	2980	2953	41.00
3	A₁	1618	1603	42.42
4	A₁	1434	1421	0.55
5	A₁	1074	1064	29.60
6	A₁	831	824	0.97
7	A₁	442	438	4.87
8	A₂	3477	3445	0.00
9	A₂	1356	1344	0.00
10	A₂	1051	1042	0.00
11	A₂	267	264	0.00
12	B₁	3475	3443	1.31
13	B₁	3021	2993	28.49
14	B₁	1333	1321	1.32
15	B₁	826	819	0.28
16	B₁	410	406	86.40
17	B₂	3393	3362	0.02
18	B₂	1608	1593	1.23
19	B₂	1341	1329	16.77
20	B₂	1041	1031	58.77
21	B₂	762	755	452.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.550
N2	0.000	1.273	-0.181
N3	0.000	-1.273	-0.181
H4	0.884	0.000	1.208
H5	-0.884	0.000	1.208
H6	0.820	1.325	-0.793
H7	-0.820	1.325	-0.793
H8	-0.820	-1.325	-0.793
H9	0.820	-1.325	-0.793

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4677	1.4677	1.1019	1.1019	2.0569	2.0569	2.0569	2.0569
N2	1.4677		2.5452	2.0810	2.0810	1.0243	1.0243	2.7918	2.7918
N3	1.4677	2.5452		2.0810	2.0810	2.7918	2.7918	1.0243	1.0243
H4	1.1019	2.0810	2.0810		1.7679	2.4005	2.9431	2.9431	2.4005
H5	1.1019	2.0810	2.0810	1.7679		2.9431	2.4005	2.4005	2.9431
H6	2.0569	1.0243	2.7918	2.4005	2.9431		1.6401	3.1164	2.6499
H7	2.0569	1.0243	2.7918	2.9431	2.4005	1.6401		2.6499	3.1164
H8	2.0569	2.7918	1.0243	2.9431	2.4005	3.1164	2.6499		1.6401
H9	2.0569	2.7918	1.0243	2.4005	2.9431	2.6499	3.1164	1.6401

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.982	C1	N2	H7	109.982
C1	N3	H8	109.982	C1	N3	H9	109.982
N2	C1	N3	120.243	N2	C1	H4	107.305
N2	C1	H5	107.305	N3	C1	H4	107.305
N3	C1	H5	107.305	H4	C1	H5	106.673
H6	N2	H7	106.369	H8	N3	H9	106.369

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: PBEPBE/6-311G**

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	-0.106
2	N	-0.434
3	N	-0.434
4	H	0.137
5	H	0.137
6	H	0.175
7	H	0.175
8	H	0.175
9	H	0.175

<r²>	54.438
(<r²>)^1/2	7.378

All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)