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	hartrees
Energy at 0K	-151.203212
Energy at 298.15K	-151.211194
HF Energy	-151.203212
Nuclear repulsion energy	83.367592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3521	3365	0.03
2	A₁	3095	2958	26.40
3	A₁	1659	1585	46.52
4	A₁	1503	1437	0.24
5	A₁	1101	1052	38.48
6	A₁	848	811	6.25
7	A₁	461	440	1.71
8	A₂	3609	3449	0.00
9	A₂	1407	1345	0.00
10	A₂	1076	1028	0.00
11	A₂	257	246	0.00
12	B₁	3606	3446	9.12
13	B₁	3139	3000	18.33
14	B₁	1366	1305	0.18
15	B₁	861	823	0.31
16	B₁	380	363	80.02
17	B₂	3523	3367	4.60
18	B₂	1650	1577	9.13
19	B₂	1405	1343	19.00
20	B₂	1105	1056	95.81
21	B₂	762	729	376.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.554
N2	0.000	1.253	-0.186
N3	0.000	-1.253	-0.186
H4	0.877	0.000	1.201
H5	-0.877	0.000	1.201
H6	0.816	1.326	-0.780
H7	-0.816	1.326	-0.780
H8	-0.816	-1.326	-0.780
H9	0.816	-1.326	-0.780

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4555	1.4555	1.0893	1.0893	2.0506	2.0506	2.0506	2.0506
N2	1.4555		2.5068	2.0646	2.0646	1.0124	1.0124	2.7701	2.7701
N3	1.4555	2.5068		2.0646	2.0646	2.7701	2.7701	1.0124	1.0124
H4	1.0893	2.0646	2.0646		1.7530	2.3846	2.9238	2.9238	2.3846
H5	1.0893	2.0646	2.0646	1.7530		2.9238	2.3846	2.3846	2.9238
H6	2.0506	1.0124	2.7701	2.3846	2.9238		1.6330	3.1146	2.6522
H7	2.0506	1.0124	2.7701	2.9238	2.3846	1.6330		2.6522	3.1146
H8	2.0506	2.7701	1.0124	2.9238	2.3846	3.1146	2.6522		1.6330
H9	2.0506	2.7701	1.0124	2.3846	2.9238	2.6522	3.1146	1.6330

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.111	C1	N2	H7	111.111
C1	N3	H8	111.111	C1	N3	H9	111.111
N2	C1	N3	118.884	N2	C1	H4	107.570
N2	C1	H5	107.570	N3	C1	H4	107.570
N3	C1	H5	107.570	H4	C1	H5	107.150
H6	N2	H7	107.516	H8	N3	H9	107.516

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: M06-2X/aug-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	-0.124
2	N	-0.597
3	N	-0.597
4	H	0.399
5	H	0.399
6	H	0.130
7	H	0.130
8	H	0.130
9	H	0.130

<r²>	53.812
(<r²>)^1/2	7.336

All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)