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	hartrees
Energy at 0K	-151.020067
Energy at 298.15K	-151.028058
HF Energy	-151.020067
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	82.485031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3350	3330	8.49
2	A₁	2970	2952	42.77
3	A₁	1601	1592	24.75
4	A₁	1406	1398	0.12
5	A₁	1087	1081	21.75
6	A₁	851	846	0.02
7	A₁	441	438	6.08
8	A₂	3433	3413	0.00
9	A₂	1347	1339	0.00
10	A₂	1052	1046	0.00
11	A₂	277	276	0.00
12	B₁	3430	3411	2.90
13	B₁	3017	3000	26.56
14	B₁	1328	1320	1.93
15	B₁	825	820	0.11
16	B₁	411	409	78.77
17	B₂	3350	3331	0.36
18	B₂	1592	1583	0.40
19	B₂	1327	1320	24.55
20	B₂	1062	1055	56.22
21	B₂	799	794	384.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.551
N2	0.000	1.273	-0.178
N3	0.000	-1.273	-0.178
H4	0.890	0.000	1.215
H5	-0.890	0.000	1.215
H6	0.817	1.298	-0.809
H7	-0.817	1.298	-0.809
H8	-0.817	-1.298	-0.809
H9	0.817	-1.298	-0.809

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4671	1.4671	1.1111	1.1111	2.0498	2.0498	2.0498	2.0498
N2	1.4671		2.5463	2.0871	2.0871	1.0324	1.0324	2.7710	2.7710
N3	1.4671	2.5463		2.0871	2.0871	2.7710	2.7710	1.0324	1.0324
H4	1.1111	2.0871	2.0871		1.7808	2.4058	2.9494	2.9494	2.4058
H5	1.1111	2.0871	2.0871	1.7808		2.9494	2.4058	2.4058	2.9494
H6	2.0498	1.0324	2.7710	2.4058	2.9494		1.6346	3.0685	2.5969
H7	2.0498	1.0324	2.7710	2.9494	2.4058	1.6346		2.5969	3.0685
H8	2.0498	2.7710	1.0324	2.9494	2.4058	3.0685	2.5969		1.6346
H9	2.0498	2.7710	1.0324	2.4058	2.9494	2.5969	3.0685	1.6346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	108.944	C1	N2	H7	108.944
C1	N3	H8	108.944	C1	N3	H9	108.944
N2	C1	N3	120.405	N2	C1	H4	107.293
N2	C1	H5	107.293	N3	C1	H4	107.293
N3	C1	H5	107.293	H4	C1	H5	106.521
H6	N2	H7	104.675	H8	N3	H9	104.675

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: PBEPBEultrafine/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	-0.001
2	N	-0.168
3	N	-0.168
4	H	0.042
5	H	0.042
6	H	0.063
7	H	0.063
8	H	0.063
9	H	0.063

<r²>	54.146
(<r²>)^1/2	7.358

All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)