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	hartrees
Energy at 0K	-149.403122
Energy at 298.15K	-149.411133
HF Energy	-149.403122
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	82.920357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3668	3322	0.02
2	A₁	3244	2938	49.60
3	A₁	1852	1677	43.60
4	A₁	1655	1499	0.97
5	A₁	1121	1016	98.36
6	A₁	788	714	49.85
7	A₁	472	427	0.36
8	A₂	3768	3412	0.00
9	A₂	1531	1387	0.00
10	A₂	1138	1030	0.00
11	A₂	277	251	0.00
12	B₁	3769	3413	0.53
13	B₁	3287	2977	37.49
14	B₁	1464	1326	0.33
15	B₁	896	812	0.17
16	B₁	421	381	116.27
17	B₂	3669	3323	0.46
18	B₂	1841	1667	7.24
19	B₂	1524	1380	7.51
20	B₂	1109	1004	65.92
21	B₂	641	581	603.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.554
N2	0.000	1.259	-0.197
N3	0.000	-1.259	-0.197
H4	0.872	0.000	1.192
H5	-0.872	0.000	1.192
H6	0.830	1.420	-0.739
H7	-0.830	1.420	-0.739
H8	-0.830	-1.420	-0.739
H9	0.830	-1.420	-0.739

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4660	1.4660	1.0800	1.0800	2.0920	2.0920	2.0920	2.0920
N2	1.4660		2.5177	2.0671	2.0671	1.0042	1.0042	2.8560	2.8560
N3	1.4660	2.5177		2.0671	2.0671	2.8560	2.8560	1.0042	1.0042
H4	1.0800	2.0671	2.0671		1.7440	2.3966	2.9392	2.9392	2.3966
H5	1.0800	2.0671	2.0671	1.7440		2.9392	2.3966	2.3966	2.9392
H6	2.0920	1.0042	2.8560	2.3966	2.9392		1.6600	3.2889	2.8393
H7	2.0920	1.0042	2.8560	2.9392	2.3966	1.6600		2.8393	3.2889
H8	2.0920	2.8560	1.0042	2.9392	2.3966	3.2889	2.8393		1.6600
H9	2.0920	2.8560	1.0042	2.3966	2.9392	2.8393	3.2889	1.6600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	114.457	C1	N2	H7	114.457
C1	N3	H8	114.457	C1	N3	H9	114.457
N2	C1	N3	118.347	N2	C1	H4	107.598
N2	C1	H5	107.598	N3	C1	H4	107.598
N3	C1	H5	107.598	H4	C1	H5	107.687
H6	N2	H7	111.485	H8	N3	H9	111.485

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: HF/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	-0.000
2	N	-0.807
3	N	-0.807
4	H	0.227
5	H	0.227
6	H	0.290
7	H	0.290
8	H	0.290
9	H	0.290

<r²>	54.275
(<r²>)^1/2	7.367

All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: HF/3-21G

States and conformations

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)