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	hartrees
Energy at 0K	-189.330097
Energy at 298.15K
HF Energy	-189.330097
Nuclear repulsion energy	118.071848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3650	3650	2.29
2	A	3555	3555	1.04
3	A	3161	3161	0.04
4	A	1774	1774	0.68
5	A	1647	1647	19.34
6	A	1341	1341	0.50
7	A	1291	1291	0.02
8	A	1041	1041	0.20
9	A	941	941	68.30
10	A	788	788	140.82
11	A	557	557	1.95
12	A	333	333	3.70
13	A	245	245	16.05
14	B	3650	3650	7.51
15	B	3554	3554	3.20
16	B	3166	3166	44.44
17	B	1654	1654	51.28
18	B	1398	1398	10.29
19	B	1193	1193	122.41
20	B	1128	1128	1.08
21	B	827	827	61.61
22	B	726	726	331.38
23	B	346	346	36.14
24	B	248	248	98.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.589	0.035
C2	-0.311	-0.589	0.035
N3	-0.311	1.841	-0.107
N4	0.311	-1.841	-0.107
H5	1.396	0.630	0.037
H6	-1.396	-0.630	0.037
H7	-1.316	1.788	-0.050
H8	1.316	-1.788	-0.050
H9	0.025	2.524	0.555
H10	-0.025	-2.524	0.555

	C1	C2	N3	N4	H5	H6	H7	H8	H9	H10
C1		1.3316	1.4052	2.4341	1.0856	2.0972	2.0229	2.5818	2.0241	3.1738
C2	1.3316		2.4341	1.4052	2.0972	1.0856	2.5818	2.0229	3.1738	2.0241
N3	1.4052	2.4341		3.7343	2.0972	2.7029	1.0087	3.9772	1.0088	4.4242
N4	2.4341	1.4052	3.7343		2.7029	2.0972	3.9772	1.0087	4.4242	1.0088
H5	1.0856	2.0972	2.0972	2.7029		3.0627	2.9499	2.4208	2.3944	3.4981
H6	2.0972	1.0856	2.7029	2.0972	3.0627		2.4208	2.9499	3.4981	2.3944
H7	2.0229	2.5818	1.0087	3.9772	2.9499	2.4208		4.4400	1.6458	4.5413
H8	2.5818	2.0229	3.9772	1.0087	2.4208	2.9499	4.4400		4.5413	1.6458
H9	2.0241	3.1738	1.0088	4.4242	2.3944	3.4981	1.6458	4.5413		5.0482
H10	3.1738	2.0241	4.4242	1.0088	3.4981	2.3944	4.5413	1.6458	5.0482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	125.570	C1	C2	H6	120.013
C1	N3	H7	112.831	C1	N3	H9	112.937
C2	C1	N3	125.570	C2	C1	H5	120.013
C2	N4	H8	112.831	C2	N4	H10	112.937
N3	C1	H5	114.085	N4	C2	H6	114.085
H7	N3	H9	109.326	H8	N4	H10	109.326

All results from a given calculation for H₂NCHCHNH₂ (diaminoethylene)

using model chemistry: mPW1PW91/Def2TZVPP

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	-0.038
2	C	-0.038
3	N	-0.292
4	N	-0.292
5	H	0.052
6	H	0.052
7	H	0.133
8	H	0.133
9	H	0.145
10	H	0.145

	x	y	z	Total
	0.000	0.000	2.005	2.005
CHELPG
AIM
ESP

	x	y	z
x	5.823	0.095	0.000
y	0.095	9.356	0.000
z	0.000	0.000	4.424

<r²>	97.137
(<r²>)^1/2	9.856

All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

All results from a given calculation for H₂NCHCHNH₂ (diaminoethylene)