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	hartrees
Energy at 0K	-150.187753
Energy at 298.15K	-150.195641
HF Energy	-150.187753
Nuclear repulsion energy	82.362736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3444	3306	4.06
2	A₁	3092	2967	38.26
3	A₁	1731	1662	36.68
4	A₁	1525	1464	3.62
5	A₁	1077	1034	55.22
6	A₁	725	696	25.20
7	A₁	444	426	1.95
8	A₂	3550	3407	0.00
9	A₂	1428	1371	0.00
10	A₂	1088	1045	0.00
11	A₂	283	272	0.00
12	B₁	3551	3408	0.64
13	B₁	3142	3016	24.58
14	B₁	1374	1319	0.22
15	B₁	834	801	0.33
16	B₁	439	421	117.69
17	B₂	3444	3306	0.76
18	B₂	1718	1649	3.13
19	B₂	1408	1352	3.06
20	B₂	1068	1025	44.88
21	B₂	577	554	598.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.548
N2	0.000	1.271	-0.189
N3	0.000	-1.271	-0.189
H4	0.882	0.000	1.197
H5	-0.882	0.000	1.197
H6	0.838	1.398	-0.760
H7	-0.838	1.398	-0.760
H8	-0.838	-1.398	-0.760
H9	0.838	-1.398	-0.760

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4697	1.4697	1.0945	1.0945	2.0906	2.0906	2.0906	2.0906
N2	1.4697		2.5428	2.0769	2.0769	1.0225	1.0225	2.8561	2.8561
N3	1.4697	2.5428		2.0769	2.0769	2.8561	2.8561	1.0225	1.0225
H4	1.0945	2.0769	2.0769		1.7639	2.4055	2.9570	2.9570	2.4055
H5	1.0945	2.0769	2.0769	1.7639		2.9570	2.4055	2.4055	2.9570
H6	2.0906	1.0225	2.8561	2.4055	2.9570		1.6767	3.2609	2.7968
H7	2.0906	1.0225	2.8561	2.9570	2.4055	1.6767		2.7968	3.2609
H8	2.0906	2.8561	1.0225	2.9570	2.4055	3.2609	2.7968		1.6767
H9	2.0906	2.8561	1.0225	2.4055	2.9570	2.7968	3.2609	1.6767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	112.814	C1	N2	H7	112.814
C1	N3	H8	112.814	C1	N3	H9	112.814
N2	C1	N3	119.790	N2	C1	H4	107.280
N2	C1	H5	107.280	N3	C1	H4	107.280
N3	C1	H5	107.280	H4	C1	H5	107.373
H6	N2	H7	110.152	H8	N3	H9	110.152

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: PBE1PBE/3-21G*

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	-0.165
2	N	-0.704
3	N	-0.704
4	H	0.240
5	H	0.240
6	H	0.273
7	H	0.273
8	H	0.273
9	H	0.273

<r²>	54.596
(<r²>)^1/2	7.389

All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)