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	hartrees
Energy at 0K	-151.276153
Energy at 298.15K	-151.284119
HF Energy	-151.276153
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	83.107512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3480	3364	1.93
2	A₁	3045	2943	39.30
3	A₁	1666	1610	39.75
4	A₁	1491	1441	0.09
5	A₁	1088	1052	36.72
6	A₁	841	813	1.81
7	A₁	455	440	2.93
8	A₂	3562	3443	0.00
9	A₂	1397	1351	0.00
10	A₂	1074	1038	0.00
11	A₂	251	243	0.00
12	B₁	3560	3441	0.07
13	B₁	3081	2978	27.26
14	B₁	1369	1323	0.29
15	B₁	849	821	0.14
16	B₁	387	374	78.94
17	B₂	3481	3364	0.84
18	B₂	1655	1599	4.06
19	B₂	1391	1344	16.80
20	B₂	1058	1022	70.48
21	B₂	778	752	428.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.551
N2	0.000	1.262	-0.184
N3	0.000	-1.262	-0.184
H4	0.877	0.000	1.200
H5	-0.877	0.000	1.200
H6	0.815	1.333	-0.782
H7	-0.815	1.333	-0.782
H8	-0.815	-1.333	-0.782
H9	0.815	-1.333	-0.782

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4607	1.4607	1.0907	1.0907	2.0540	2.0540	2.0540	2.0540
N2	1.4607		2.5242	2.0683	2.0683	1.0135	1.0135	2.7851	2.7851
N3	1.4607	2.5242		2.0683	2.0683	2.7851	2.7851	1.0135	1.0135
H4	1.0907	2.0683	2.0683		1.7531	2.3894	2.9272	2.9272	2.3894
H5	1.0907	2.0683	2.0683	1.7531		2.9272	2.3894	2.3894	2.9272
H6	2.0540	1.0135	2.7851	2.3894	2.9272		1.6310	3.1254	2.6661
H7	2.0540	1.0135	2.7851	2.9272	2.3894	1.6310		2.6661	3.1254
H8	2.0540	2.7851	1.0135	2.9272	2.3894	3.1254	2.6661		1.6310
H9	2.0540	2.7851	1.0135	2.3894	2.9272	2.6661	3.1254	1.6310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.934	C1	N2	H7	110.934
C1	N3	H8	110.934	C1	N3	H9	110.934
N2	C1	N3	119.548	N2	C1	H4	107.432
N2	C1	H5	107.432	N3	C1	H4	107.432
N3	C1	H5	107.432	H4	C1	H5	106.960
H6	N2	H7	107.148	H8	N3	H9	107.148

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: B3LYP/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	-0.028
2	N	-0.314
3	N	-0.314
4	H	0.095
5	H	0.095
6	H	0.117
7	H	0.117
8	H	0.117
9	H	0.117

<r²>	54.000
(<r²>)^1/2	7.348

All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)