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	hartrees
Energy at 0K	-151.025932
Energy at 298.15K	-151.033876
HF Energy	-151.025932
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	82.634543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3390	3355	3.99
2	A₁	2979	2949	38.34
3	A₁	1621	1604	28.55
4	A₁	1433	1418	0.14
5	A₁	1093	1082	22.25
6	A₁	841	832	0.05
7	A₁	439	434	5.13
8	A₂	3475	3440	0.00
9	A₂	1358	1344	0.00
10	A₂	1051	1040	0.00
11	A₂	262	260	0.00
12	B₁	3473	3438	0.68
13	B₁	3025	2994	22.90
14	B₁	1338	1324	0.70
15	B₁	827	818	0.10
16	B₁	395	391	79.97
17	B₂	3390	3355	0.07
18	B₂	1609	1593	0.69
19	B₂	1342	1328	18.46
20	B₂	1053	1042	41.45
21	B₂	791	783	401.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.552
N2	0.000	1.272	-0.181
N3	0.000	-1.272	-0.181
H4	0.887	0.000	1.210
H5	-0.887	0.000	1.210
H6	0.816	1.303	-0.801
H7	-0.816	1.303	-0.801
H8	-0.816	-1.303	-0.801
H9	0.816	-1.303	-0.801

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4681	1.4681	1.1040	1.1040	2.0484	2.0484	2.0484	2.0484
N2	1.4681		2.5437	2.0830	2.0830	1.0252	1.0252	2.7715	2.7715
N3	1.4681	2.5437		2.0830	2.0830	2.7715	2.7715	1.0252	1.0252
H4	1.1040	2.0830	2.0830		1.7734	2.3976	2.9397	2.9397	2.3976
H5	1.1040	2.0830	2.0830	1.7734		2.9397	2.3976	2.3976	2.9397
H6	2.0484	1.0252	2.7715	2.3976	2.9397		1.6316	3.0751	2.6065
H7	2.0484	1.0252	2.7715	2.9397	2.3976	1.6316		2.6065	3.0751
H8	2.0484	2.7715	1.0252	2.9397	2.3976	3.0751	2.6065		1.6316
H9	2.0484	2.7715	1.0252	2.3976	2.9397	2.6065	3.0751	1.6316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.188	C1	N2	H7	109.188
C1	N3	H8	109.188	C1	N3	H9	109.188
N2	C1	N3	120.067	N2	C1	H4	107.313
N2	C1	H5	107.313	N3	C1	H4	107.313
N3	C1	H5	107.313	H4	C1	H5	106.862
H6	N2	H7	105.448	H8	N3	H9	105.448

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.145
2	N	-0.486
3	N	-0.486
4	H	0.125
5	H	0.125
6	H	0.217
7	H	0.217
8	H	0.217
9	H	0.217

<r²>	54.017
(<r²>)^1/2	7.350

All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)