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	hartrees
Energy at 0K	-151.083707
Energy at 298.15K	-151.091582
HF Energy	-151.083707
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	82.676053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3402	3364	3.07
2	A₁	2977	2943	30.57
3	A₁	1609	1591	38.92
4	A₁	1431	1415	0.36
5	A₁	1054	1042	29.78
6	A₁	800	791	3.48
7	A₁	439	434	1.48
8	A₂	3487	3448	0.00
9	A₂	1349	1334	0.00
10	A₂	1040	1028	0.00
11	A₂	252	249	0.00
12	B₁	3484	3445	1.14
13	B₁	3017	2983	21.10
14	B₁	1321	1306	0.62
15	B₁	818	808	0.05
16	B₁	372	368	73.53
17	B₂	3402	3364	2.67
18	B₂	1596	1578	4.98
19	B₂	1335	1320	14.70
20	B₂	1031	1020	79.42
21	B₂	740	732	393.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.548
N2	0.000	1.270	-0.183
N3	0.000	-1.270	-0.183
H4	0.884	0.000	1.203
H5	-0.884	0.000	1.203
H6	0.822	1.344	-0.785
H7	-0.822	1.344	-0.785
H8	-0.822	-1.344	-0.785
H9	0.822	-1.344	-0.785

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4650	1.4650	1.0997	1.0997	2.0640	2.0640	2.0640	2.0640
N2	1.4650		2.5391	2.0766	2.0766	1.0216	1.0216	2.8054	2.8054
N3	1.4650	2.5391		2.0766	2.0766	2.8054	2.8054	1.0216	1.0216
H4	1.0997	2.0766	2.0766		1.7675	2.4006	2.9441	2.9441	2.4006
H5	1.0997	2.0766	2.0766	1.7675		2.9441	2.4006	2.4006	2.9441
H6	2.0640	1.0216	2.8054	2.4006	2.9441		1.6433	3.1510	2.6885
H7	2.0640	1.0216	2.8054	2.9441	2.4006	1.6433		2.6885	3.1510
H8	2.0640	2.8054	1.0216	2.9441	2.4006	3.1510	2.6885		1.6433
H9	2.0640	2.8054	1.0216	2.4006	2.9441	2.6885	3.1510	1.6433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.954	C1	N2	H7	110.954
C1	N3	H8	110.954	C1	N3	H9	110.954
N2	C1	N3	120.136	N2	C1	H4	107.276
N2	C1	H5	107.276	N3	C1	H4	107.276
N3	C1	H5	107.276	H4	C1	H5	106.948
H6	N2	H7	107.083	H8	N3	H9	107.083

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: PBEPBEultrafine/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	0.002
2	N	-0.372
3	N	-0.372
4	H	0.261
5	H	0.261
6	H	0.055
7	H	0.055
8	H	0.055
9	H	0.055

<r²>	54.795
(<r²>)^1/2	7.402

All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)