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	hartrees
Energy at 0K	-190.478214
Energy at 298.15K	-190.488323
HF Energy	-190.478214
Nuclear repulsion energy	131.157917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3407	3359	0.00
2	A_g	2948	2907	0.00
3	A_g	1635	1612	0.00
4	A_g	1451	1431	0.00
5	A_g	1361	1342	0.00
6	A_g	1085	1070	0.00
7	A_g	1013	998	0.00
8	A_g	822	810	0.00
9	A_g	446	440	0.00
10	A_u	3487	3439	0.77
11	A_u	3005	2963	81.96
12	A_u	1372	1352	1.71
13	A_u	1061	1046	0.20
14	A_u	745	735	0.63
15	A_u	257	253	88.74
16	A_u	141	139	0.02
17	B_g	3488	3439	0.00
18	B_g	2975	2933	0.00
19	B_g	1349	1330	0.00
20	B_g	1278	1260	0.00
21	B_g	930	917	0.00
22	B_g	289	285	0.00
23	B_u	3406	3359	6.81
24	B_u	2958	2916	104.22
25	B_u	1634	1611	36.66
26	B_u	1470	1449	0.35
27	B_u	1304	1285	20.95
28	B_u	1049	1034	10.31
29	B_u	861	849	372.99
30	B_u	263	259	16.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.398	0.659	0.000
C2	-0.398	-0.659	0.000
N3	-0.398	1.893	0.000
N4	0.398	-1.893	0.000
H5	1.012	-1.901	0.811
H6	1.012	-1.901	-0.811
H7	-1.012	1.901	0.811
H8	-1.012	1.901	-0.811
H9	-1.057	-0.678	-0.879
H10	-1.057	-0.678	0.879
H11	1.057	0.678	-0.879
H12	1.057	0.678	0.879

	C1	C2	N3	N4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5403	1.4678	2.5519	2.7551	2.7551	2.0468	2.0468	2.1630	2.1630	1.0990	1.0990
C2	1.5403		2.5519	1.4678	2.0468	2.0468	2.7551	2.7551	1.0990	1.0990	2.1630	2.1630
N3	1.4678	2.5519		3.8679	4.1277	4.1277	1.0179	1.0179	2.7953	2.7953	2.0897	2.0897
N4	2.5519	1.4678	3.8679		1.0179	1.0179	4.1277	4.1277	2.0897	2.0897	2.7953	2.7953
H5	2.7551	2.0468	4.1277	1.0179		1.6229	4.3074	4.6030	2.9391	2.4052	3.0836	2.5798
H6	2.7551	2.0468	4.1277	1.0179	1.6229		4.6030	4.3074	2.4052	2.9391	2.5798	3.0836
H7	2.0468	2.7551	1.0179	4.1277	4.3074	4.6030		1.6229	3.0836	2.5798	2.9391	2.4052
H8	2.0468	2.7551	1.0179	4.1277	4.6030	4.3074	1.6229		2.5798	3.0836	2.4052	2.9391
H9	2.1630	1.0990	2.7953	2.0897	2.9391	2.4052	3.0836	2.5798		1.7579	2.5119	3.0660
H10	2.1630	1.0990	2.7953	2.0897	2.4052	2.9391	2.5798	3.0836	1.7579		3.0660	2.5119
H11	1.0990	2.1630	2.0897	2.7953	3.0836	2.5798	2.9391	2.4052	2.5119	3.0660		1.7579
H12	1.0990	2.1630	2.0897	2.7953	2.5798	3.0836	2.4052	2.9391	3.0660	2.5119	1.7579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	116.155	C1	C2	H9	108.737
C1	C2	H10	108.737	C1	N3	H7	110.400
C1	N3	H8	110.400	C2	C1	N3	116.155
C2	C1	H11	108.737	C2	C1	H12	108.737
C2	N4	H5	110.400	C2	N4	H6	110.400
N3	C1	H11	108.272	N3	C1	H12	108.272
N4	C2	H9	108.272	N4	C2	H10	108.272
H5	N4	H6	106.669	H7	N3	H8	106.669
H9	C2	H10	106.227	H11	C1	H12	106.227

All results from a given calculation for C₂H₈N₂ (Ethylenediamine)

using model chemistry: B97D3/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	-0.077
2	C	-0.077
3	N	-0.293
4	N	-0.293
5	H	0.119
6	H	0.119
7	H	0.119
8	H	0.119
9	H	0.066
10	H	0.066
11	H	0.066
12	H	0.066

	x	y	z
x	6.507	-0.534	0.000
y	-0.534	7.233	0.000
z	0.000	0.000	6.073

<r²>	107.408
(<r²>)^1/2	10.364

All results from a given calculation for C2H8N2 (Ethylenediamine)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₈N₂ (Ethylenediamine)