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	hartrees
Energy at 0K	-151.233708
Energy at 298.15K	-151.241692
HF Energy	-151.233708
Nuclear repulsion energy	83.477370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3527	3383	1.00
2	A₁	3068	2943	38.68
3	A₁	1670	1601	41.96
4	A₁	1491	1430	0.31
5	A₁	1106	1061	36.16
6	A₁	856	821	2.84
7	A₁	458	440	2.85
8	A₂	3613	3466	0.00
9	A₂	1403	1345	0.00
10	A₂	1077	1033	0.00
11	A₂	251	241	0.00
12	B₁	3611	3464	0.64
13	B₁	3109	2982	25.25
14	B₁	1374	1318	0.27
15	B₁	849	815	0.08
16	B₁	388	372	81.04
17	B₂	3527	3383	1.07
18	B₂	1659	1591	5.51
19	B₂	1392	1335	17.76
20	B₂	1098	1053	79.61
21	B₂	782	750	409.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.548
N2	0.000	1.255	-0.183
N3	0.000	-1.255	-0.183
H4	0.875	0.000	1.200
H5	-0.875	0.000	1.200
H6	0.813	1.323	-0.781
H7	-0.813	1.323	-0.781
H8	-0.813	-1.323	-0.781
H9	0.813	-1.323	-0.781

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4522	1.4522	1.0908	1.0908	2.0436	2.0436	2.0436	2.0436
N2	1.4522		2.5092	2.0620	2.0620	1.0113	1.0113	2.7677	2.7677
N3	1.4522	2.5092		2.0620	2.0620	2.7677	2.7677	1.0113	1.0113
H4	1.0908	2.0620	2.0620		1.7497	2.3821	2.9190	2.9190	2.3821
H5	1.0908	2.0620	2.0620	1.7497		2.9190	2.3821	2.3821	2.9190
H6	2.0436	1.0113	2.7677	2.3821	2.9190		1.6265	3.1054	2.6454
H7	2.0436	1.0113	2.7677	2.9190	2.3821	1.6265		2.6454	3.1054
H8	2.0436	2.7677	1.0113	2.9190	2.3821	3.1054	2.6454		1.6265
H9	2.0436	2.7677	1.0113	2.3821	2.9190	2.6454	3.1054	1.6265

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.829	C1	N2	H7	110.829
C1	N3	H8	110.829	C1	N3	H9	110.829
N2	C1	N3	119.518	N2	C1	H4	107.507
N2	C1	H5	107.507	N3	C1	H4	107.507
N3	C1	H5	107.507	H4	C1	H5	106.648
H6	N2	H7	107.062	H8	N3	H9	107.062

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: mPW1PW91/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	0.003
2	N	-0.301
3	N	-0.301
4	H	0.081
5	H	0.081
6	H	0.109
7	H	0.109
8	H	0.109
9	H	0.109

<r²>	53.413
(<r²>)^1/2	7.308

All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)