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	hartrees
Energy at 0K	-151.202474
Energy at 298.15K	-151.210502
HF Energy	-151.202474
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	82.884182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3453	3316	4.73
2	A₁	3072	2950	43.37
3	A₁	1706	1638	38.73
4	A₁	1512	1452	0.09
5	A₁	1116	1071	35.25
6	A₁	877	842	0.16
7	A₁	456	438	6.21
8	A₂	3541	3400	0.00
9	A₂	1417	1360	0.00
10	A₂	1087	1044	0.00
11	A₂	277	266	0.00
12	B₁	3539	3399	2.53
13	B₁	3116	2992	31.33
14	B₁	1389	1334	0.41
15	B₁	856	822	0.39
16	B₁	413	397	103.63
17	B₂	3453	3316	0.36
18	B₂	1695	1628	1.35
19	B₂	1410	1354	24.53
20	B₂	1077	1035	63.57
21	B₂	814	782	451.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.552
N2	0.000	1.267	-0.182
N3	0.000	-1.267	-0.182
H4	0.881	0.000	1.203
H5	-0.881	0.000	1.203
H6	0.816	1.319	-0.791
H7	-0.816	1.319	-0.791
H8	-0.816	-1.319	-0.791
H9	0.816	-1.319	-0.791

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4642	1.4642	1.0954	1.0954	2.0521	2.0521	2.0521	2.0521
N2	1.4642		2.5335	2.0736	2.0736	1.0198	1.0198	2.7792	2.7792
N3	1.4642	2.5335		2.0736	2.0736	2.7792	2.7792	1.0198	1.0198
H4	1.0954	2.0736	2.0736		1.7618	2.3921	2.9323	2.9323	2.3921
H5	1.0954	2.0736	2.0736	1.7618		2.9323	2.3921	2.3921	2.9323
H6	2.0521	1.0198	2.7792	2.3921	2.9323		1.6324	3.1025	2.6383
H7	2.0521	1.0198	2.7792	2.9323	2.3921	1.6324		2.6383	3.1025
H8	2.0521	2.7792	1.0198	2.9323	2.3921	3.1025	2.6383		1.6324
H9	2.0521	2.7792	1.0198	2.3921	2.9323	2.6383	3.1025	1.6324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.123	C1	N2	H7	110.123
C1	N3	H8	110.123	C1	N3	H9	110.123
N2	C1	N3	119.797	N2	C1	H4	107.344
N2	C1	H5	107.344	N3	C1	H4	107.344
N3	C1	H5	107.344	H4	C1	H5	107.063
H6	N2	H7	106.337	H8	N3	H9	106.337

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: B3LYP/6-31G*

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	-0.066
2	N	-0.691
3	N	-0.691
4	H	0.155
5	H	0.155
6	H	0.284
7	H	0.284
8	H	0.284
9	H	0.284

<r²>	53.974
(<r²>)^1/2	7.347

All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)