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	hartrees
Energy at 0K	-151.239839
Energy at 298.15K	-151.247761
HF Energy	-151.239839
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	82.814656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3480	3377	1.53
2	A₁	3056	2966	33.90
3	A₁	1646	1597	40.61
4	A₁	1464	1421	0.43
5	A₁	1074	1042	34.97
6	A₁	825	801	5.71
7	A₁	449	436	1.53
8	A₂	3567	3462	0.00
9	A₂	1383	1342	0.00
10	A₂	1065	1033	0.00
11	A₂	247	240	0.00
12	B₁	3566	3460	1.58
13	B₁	3100	3008	24.93
14	B₁	1351	1311	0.29
15	B₁	844	819	0.12
16	B₁	376	364	77.72
17	B₂	3481	3377	3.15
18	B₂	1637	1589	8.18
19	B₂	1374	1333	16.66
20	B₂	1067	1035	96.78
21	B₂	751	729	378.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.552
N2	0.000	1.264	-0.185
N3	0.000	-1.264	-0.185
H4	0.884	0.000	1.204
H5	-0.884	0.000	1.204
H6	0.820	1.347	-0.783
H7	-0.820	1.347	-0.783
H8	-0.820	-1.347	-0.783
H9	0.820	-1.347	-0.783

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4634	1.4634	1.0987	1.0987	2.0654	2.0654	2.0654	2.0654
N2	1.4634		2.5289	2.0759	2.0759	1.0179	1.0179	2.8012	2.8012
N3	1.4634	2.5289		2.0759	2.0759	2.8012	2.8012	1.0179	1.0179
H4	1.0987	2.0759	2.0759		1.7685	2.4006	2.9433	2.9433	2.4006
H5	1.0987	2.0759	2.0759	1.7685		2.9433	2.4006	2.4006	2.9433
H6	2.0654	1.0179	2.8012	2.4006	2.9433		1.6398	3.1531	2.6932
H7	2.0654	1.0179	2.8012	2.9433	2.4006	1.6398		2.6932	3.1531
H8	2.0654	2.8012	1.0179	2.9433	2.4006	3.1531	2.6932		1.6398
H9	2.0654	2.8012	1.0179	2.4006	2.9433	2.6932	3.1531	1.6398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.425	C1	N2	H7	111.425
C1	N3	H8	111.425	C1	N3	H9	111.425
N2	C1	N3	119.546	N2	C1	H4	107.384
N2	C1	H5	107.384	N3	C1	H4	107.384
N3	C1	H5	107.384	H4	C1	H5	107.189
H6	N2	H7	107.314	H8	N3	H9	107.314

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: B3LYP/aug-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	1.049
2	N	-0.020
3	N	-0.020
4	H	-0.307
5	H	-0.307
6	H	-0.099
7	H	-0.099
8	H	-0.099
9	H	-0.099

<r²>	54.638
(<r²>)^1/2	7.392

All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)