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	hartrees
Energy at 0K	-151.163972
Energy at 298.15K	-151.172025
HF Energy	-151.163972
Nuclear repulsion energy	83.274767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3511	3330	1.89
2	A₁	3100	2939	42.53
3	A₁	1716	1627	45.72
4	A₁	1516	1438	0.56
5	A₁	1130	1072	38.77
6	A₁	891	845	1.26
7	A₁	463	439	5.83
8	A₂	3605	3419	0.00
9	A₂	1424	1351	0.00
10	A₂	1092	1035	0.00
11	A₂	278	264	0.00
12	B₁	3604	3417	0.22
13	B₁	3148	2986	29.36
14	B₁	1397	1325	0.32
15	B₁	858	814	0.22
16	B₁	418	396	109.14
17	B₂	3512	3331	0.27
18	B₂	1706	1618	2.30
19	B₂	1414	1341	22.74
20	B₂	1115	1057	75.92
21	B₂	812	770	454.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.548
N2	0.000	1.259	-0.182
N3	0.000	-1.259	-0.182
H4	0.878	0.000	1.201
H5	-0.878	0.000	1.201
H6	0.815	1.317	-0.786
H7	-0.815	1.317	-0.786
H8	-0.815	-1.317	-0.786
H9	0.815	-1.317	-0.786

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4552	1.4552	1.0940	1.0940	2.0441	2.0441	2.0441	2.0441
N2	1.4552		2.5179	2.0657	2.0657	1.0161	1.0161	2.7684	2.7684
N3	1.4552	2.5179		2.0657	2.0657	2.7684	2.7684	1.0161	1.0161
H4	1.0940	2.0657	2.0657		1.7561	2.3845	2.9236	2.9236	2.3845
H5	1.0940	2.0657	2.0657	1.7561		2.9236	2.3845	2.3845	2.9236
H6	2.0441	1.0161	2.7684	2.3845	2.9236		1.6295	3.0971	2.6338
H7	2.0441	1.0161	2.7684	2.9236	2.3845	1.6295		2.6338	3.0971
H8	2.0441	2.7684	1.0161	2.9236	2.3845	3.0971	2.6338		1.6295
H9	2.0441	2.7684	1.0161	2.3845	2.9236	2.6338	3.0971	1.6295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.343	C1	N2	H7	110.343
C1	N3	H8	110.343	C1	N3	H9	110.343
N2	C1	N3	119.799	N2	C1	H4	107.408
N2	C1	H5	107.408	N3	C1	H4	107.408
N3	C1	H5	107.408	H4	C1	H5	106.757
H6	N2	H7	106.611	H8	N3	H9	106.611

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: mPW1PW91/6-31G*

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	-0.121
2	N	-0.735
3	N	-0.735
4	H	0.184
5	H	0.184
6	H	0.306
7	H	0.306
8	H	0.306
9	H	0.306

<r²>	53.492
(<r²>)^1/2	7.314

All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)