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	hartrees
Energy at 0K	-151.187670
Energy at 298.15K	-151.195293
HF Energy	-151.187670
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	82.103928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3546	3409	0.47
2	A₁	3084	2964	54.23
3	A₁	1687	1621	54.05
4	A₁	1489	1432	4.73
5	A₁	1057	1017	68.52
6	A₁	655	629	117.09
7	A₁	443	426	8.21
8	A₂	3677	3535	0.00
9	A₂	1384	1330	0.00
10	A₂	1036	996	0.00
11	A₂	223	214	0.00
12	B₁	3678	3536	1.28
13	B₁	3143	3022	40.51
14	B₁	1333	1282	1.51
15	B₁	833	801	2.69
16	B₁	392	376	91.86
17	B₂	3548	3410	0.32
18	B₂	1677	1613	22.01
19	B₂	1402	1348	6.73
20	B₂	1068	1027	143.74
21	B₂	464	446	594.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.547
N2	0.000	1.269	-0.200
N3	0.000	-1.269	-0.200
H4	0.881	0.000	1.198
H5	-0.881	0.000	1.198
H6	0.848	1.482	-0.718
H7	-0.848	1.482	-0.718
H8	-0.848	-1.482	-0.718
H9	0.848	-1.482	-0.718

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4727	1.4727	1.0958	1.0958	2.1252	2.1252	2.1252	2.1252
N2	1.4727		2.5381	2.0839	2.0839	1.0161	1.0161	2.9250	2.9250
N3	1.4727	2.5381		2.0839	2.0839	2.9250	2.9250	1.0161	1.0161
H4	1.0958	2.0839	2.0839		1.7629	2.4229	2.9765	2.9765	2.4229
H5	1.0958	2.0839	2.0839	1.7629		2.9765	2.4229	2.4229	2.9765
H6	2.1252	1.0161	2.9250	2.4229	2.9765		1.6954	3.4147	2.9641
H7	2.1252	1.0161	2.9250	2.9765	2.4229	1.6954		2.9641	3.4147
H8	2.1252	2.9250	1.0161	2.9765	2.4229	3.4147	2.9641		1.6954
H9	2.1252	2.9250	1.0161	2.4229	2.9765	2.9641	3.4147	1.6954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	116.064	C1	N2	H7	116.064
C1	N3	H8	116.064	C1	N3	H9	116.064
N2	C1	N3	119.017	N2	C1	H4	107.546
N2	C1	H5	107.546	N3	C1	H4	107.546
N3	C1	H5	107.546	H4	C1	H5	107.099
H6	N2	H7	113.079	H8	N3	H9	113.079

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: B3LYP/SDD

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	-0.330
2	N	-0.570
3	N	-0.570
4	H	0.208
5	H	0.208
6	H	0.264
7	H	0.264
8	H	0.264
9	H	0.264

<r²>	55.404
(<r²>)^1/2	7.443

All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)