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	hartrees
Energy at 0K	-151.238557
Energy at 298.15K	-151.246514
HF Energy	-151.238557
Nuclear repulsion energy	83.455768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3534	3386	0.64
2	A₁	3070	2942	32.66
3	A₁	1667	1597	43.90
4	A₁	1490	1427	0.46
5	A₁	1096	1050	36.46
6	A₁	840	805	6.29
7	A₁	458	439	1.45
8	A₂	3620	3468	0.00
9	A₂	1402	1344	0.00
10	A₂	1073	1028	0.00
11	A₂	250	240	0.00
12	B₁	3618	3466	3.82
13	B₁	3112	2982	22.43
14	B₁	1370	1312	0.27
15	B₁	847	811	0.08
16	B₁	377	361	78.90
17	B₂	3534	3386	3.40
18	B₂	1657	1587	8.54
19	B₂	1392	1334	17.14
20	B₂	1094	1049	92.37
21	B₂	764	732	381.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.547
N2	0.000	1.254	-0.184
N3	0.000	-1.254	-0.184
H4	0.875	0.000	1.198
H5	-0.875	0.000	1.198
H6	0.815	1.336	-0.776
H7	-0.815	1.336	-0.776
H8	-0.815	-1.336	-0.776
H9	0.815	-1.336	-0.776

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4517	1.4517	1.0905	1.0905	2.0493	2.0493	2.0493	2.0493
N2	1.4517		2.5082	2.0611	2.0611	1.0108	1.0108	2.7790	2.7790
N3	1.4517	2.5082		2.0611	2.0611	2.7790	2.7790	1.0108	1.0108
H4	1.0905	2.0611	2.0611		1.7503	2.3841	2.9219	2.9219	2.3841
H5	1.0905	2.0611	2.0611	1.7503		2.9219	2.3841	2.3841	2.9219
H6	2.0493	1.0108	2.7790	2.3841	2.9219		1.6305	3.1300	2.6718
H7	2.0493	1.0108	2.7790	2.9219	2.3841	1.6305		2.6718	3.1300
H8	2.0493	2.7790	1.0108	2.9219	2.3841	3.1300	2.6718		1.6305
H9	2.0493	2.7790	1.0108	2.3841	2.9219	2.6718	3.1300	1.6305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.398	C1	N2	H7	111.398
C1	N3	H8	111.398	C1	N3	H9	111.398
N2	C1	N3	119.512	N2	C1	H4	107.490
N2	C1	H5	107.490	N3	C1	H4	107.490
N3	C1	H5	107.490	H4	C1	H5	106.737
H6	N2	H7	107.527	H8	N3	H9	107.527

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	0.184
2	N	-0.449
3	N	-0.449
4	H	0.247
5	H	0.247
6	H	0.055
7	H	0.055
8	H	0.055
9	H	0.055

<r²>	53.738
(<r²>)^1/2	7.331

All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)