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	hartrees
Energy at 0K	-151.163476
Energy at 298.15K	-151.171520
HF Energy	-151.163476
Nuclear repulsion energy	83.066671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3468	3347	2.85
2	A₁	3052	2945	45.24
3	A₁	1651	1593	30.67
4	A₁	1461	1409	0.22
5	A₁	1113	1074	30.49
6	A₁	881	850	0.37
7	A₁	454	438	5.48
8	A₂	3553	3428	0.00
9	A₂	1391	1342	0.00
10	A₂	1079	1042	0.00
11	A₂	274	265	0.00
12	B₁	3551	3426	0.21
13	B₁	3100	2992	28.36
14	B₁	1366	1318	1.13
15	B₁	850	820	0.13
16	B₁	412	398	85.43
17	B₂	3469	3348	0.16
18	B₂	1643	1586	2.07
19	B₂	1377	1329	26.70
20	B₂	1104	1066	75.16
21	B₂	814	786	379.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.550
N2	0.000	1.261	-0.180
N3	0.000	-1.261	-0.180
H4	0.883	0.000	1.210
H5	-0.883	0.000	1.210
H6	0.814	1.302	-0.798
H7	-0.814	1.302	-0.798
H8	-0.814	-1.302	-0.798
H9	0.814	-1.302	-0.798

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4573	1.4573	1.1027	1.1027	2.0430	2.0430	2.0430	2.0430
N2	1.4573		2.5225	2.0747	2.0747	1.0225	1.0225	2.7593	2.7593
N3	1.4573	2.5225		2.0747	2.0747	2.7593	2.7593	1.0225	1.0225
H4	1.1027	2.0747	2.0747		1.7656	2.3948	2.9339	2.9339	2.3948
H5	1.1027	2.0747	2.0747	1.7656		2.9339	2.3948	2.3948	2.9339
H6	2.0430	1.0225	2.7593	2.3948	2.9339		1.6272	3.0705	2.6039
H7	2.0430	1.0225	2.7593	2.9339	2.3948	1.6272		2.6039	3.0705
H8	2.0430	2.7593	1.0225	2.9339	2.3948	3.0705	2.6039		1.6272
H9	2.0430	2.7593	1.0225	2.3948	2.9339	2.6039	3.0705	1.6272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	109.706	C1	N2	H7	109.706
C1	N3	H8	109.706	C1	N3	H9	109.706
N2	C1	N3	119.879	N2	C1	H4	107.467
N2	C1	H5	107.467	N3	C1	H4	107.467
N3	C1	H5	107.467	H4	C1	H5	106.372
H6	N2	H7	105.440	H8	N3	H9	105.440

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: B3PW91/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	0.023
2	N	-0.215
3	N	-0.215
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>	53.481
(<r²>)^1/2	7.313

All results from a given calculation for NH2CH2NH2 (diaminomethane)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)