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	hartrees
Energy at 0K	-151.180266
Energy at 298.15K	-151.188326
HF Energy	-151.180266
Nuclear repulsion energy	83.248123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3495	3349	2.01
2	A₁	3071	2943	44.80
3	A₁	1660	1591	31.97
4	A₁	1469	1408	0.23
5	A₁	1122	1076	31.49
6	A₁	891	853	0.54
7	A₁	457	438	5.44
8	A₂	3580	3431	0.00
9	A₂	1399	1341	0.00
10	A₂	1084	1039	0.00
11	A₂	275	264	0.00
12	B₁	3578	3429	0.03
13	B₁	3120	2990	28.08
14	B₁	1374	1317	1.06
15	B₁	855	819	0.15
16	B₁	413	396	86.34
17	B₂	3496	3350	0.08
18	B₂	1653	1584	2.52
19	B₂	1385	1328	27.95
20	B₂	1120	1073	79.12
21	B₂	820	786	375.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.549
N2	0.000	1.258	-0.180
N3	0.000	-1.258	-0.180
H4	0.881	0.000	1.209
H5	-0.881	0.000	1.209
H6	0.812	1.298	-0.797
H7	-0.812	1.298	-0.797
H8	-0.812	-1.298	-0.797
H9	0.812	-1.298	-0.797

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4539	1.4539	1.1010	1.1010	2.0390	2.0390	2.0390	2.0390
N2	1.4539		2.5150	2.0711	2.0711	1.0206	1.0206	2.7518	2.7518
N3	1.4539	2.5150		2.0711	2.0711	2.7518	2.7518	1.0206	1.0206
H4	1.1010	2.0711	2.0711		1.7628	2.3905	2.9289	2.9289	2.3905
H5	1.1010	2.0711	2.0711	1.7628		2.9289	2.3905	2.3905	2.9289
H6	2.0390	1.0206	2.7518	2.3905	2.9289		1.6249	3.0631	2.5966
H7	2.0390	1.0206	2.7518	2.9289	2.3905	1.6249		2.5966	3.0631
H8	2.0390	2.7518	1.0206	2.9289	2.3905	3.0631	2.5966		1.6249
H9	2.0390	2.7518	1.0206	2.3905	2.9289	2.5966	3.0631	1.6249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.736	C1	N2	H7	109.736
C1	N3	H8	109.736	C1	N3	H9	109.736
N2	C1	N3	119.744	N2	C1	H4	107.507
N2	C1	H5	107.507	N3	C1	H4	107.507
N3	C1	H5	107.507	H4	C1	H5	106.355
H6	N2	H7	105.510	H8	N3	H9	105.510

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: mPW1PW91/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	0.032
2	N	-0.219
3	N	-0.219
4	H	0.053
5	H	0.053
6	H	0.075
7	H	0.075
8	H	0.075
9	H	0.075

<r²>	53.280
(<r²>)^1/2	7.299

All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)