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	hartrees
Energy at 0K	-151.039115
Energy at 298.15K	-151.047176
HF Energy	-151.039115
Nuclear repulsion energy	83.252357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3491	3356	2.12
2	A₁	3066	2948	43.92
3	A₁	1655	1592	32.32
4	A₁	1462	1406	0.25
5	A₁	1124	1080	30.48
6	A₁	892	858	0.48
7	A₁	457	439	5.59
8	A₂	3577	3439	0.00
9	A₂	1395	1342	0.00
10	A₂	1082	1040	0.00
11	A₂	276	265	0.00
12	B₁	3574	3437	0.03
13	B₁	3116	2996	27.36
14	B₁	1372	1319	1.19
15	B₁	853	820	0.15
16	B₁	414	398	86.83
17	B₂	3492	3358	0.06
18	B₂	1648	1584	2.54
19	B₂	1379	1326	28.15
20	B₂	1125	1082	79.03
21	B₂	819	788	375.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.549
N2	0.000	1.257	-0.180
N3	0.000	-1.257	-0.180
H4	0.882	0.000	1.210
H5	-0.882	0.000	1.210
H6	0.813	1.296	-0.798
H7	-0.813	1.296	-0.798
H8	-0.813	-1.296	-0.798
H9	0.813	-1.296	-0.798

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4533	1.4533	1.1024	1.1024	2.0380	2.0380	2.0380	2.0380
N2	1.4533		2.5141	2.0716	2.0716	1.0216	1.0216	2.7492	2.7492
N3	1.4533	2.5141		2.0716	2.0716	2.7492	2.7492	1.0216	1.0216
H4	1.1024	2.0716	2.0716		1.7644	2.3906	2.9297	2.9297	2.3906
H5	1.1024	2.0716	2.0716	1.7644		2.9297	2.3906	2.3906	2.9297
H6	2.0380	1.0216	2.7492	2.3906	2.9297		1.6256	3.0589	2.5912
H7	2.0380	1.0216	2.7492	2.9297	2.3906	1.6256		2.5912	3.0589
H8	2.0380	2.7492	1.0216	2.9297	2.3906	3.0589	2.5912		1.6256
H9	2.0380	2.7492	1.0216	2.3906	2.9297	2.5912	3.0589	1.6256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.634	C1	N2	H7	109.634
C1	N3	H8	109.634	C1	N3	H9	109.634
N2	C1	N3	119.763	N2	C1	H4	107.511
N2	C1	H5	107.511	N3	C1	H4	107.511
N3	C1	H5	107.511	H4	C1	H5	106.312
H6	N2	H7	105.434	H8	N3	H9	105.434

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: PBE1PBE/cc-pVDZ

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	0.027
2	N	-0.216
3	N	-0.216
4	H	0.053
5	H	0.053
6	H	0.075
7	H	0.075
8	H	0.075
9	H	0.075

<r²>	53.283
(<r²>)^1/2	7.300

All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)