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	hartrees
Energy at 0K	-190.488620
Energy at 298.15K	-190.498836
Nuclear repulsion energy	131.944749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3531	3371	0.00
2	A_g	3033	2896	0.00
3	A_g	1672	1596	0.00
4	A_g	1482	1415	0.00
5	A_g	1405	1341	0.00
6	A_g	1143	1091	0.00
7	A_g	1074	1026	0.00
8	A_g	855	816	0.00
9	A_g	461	441	0.00
10	A_u	3613	3450	0.51
11	A_u	3096	2956	65.14
12	A_u	1405	1341	1.35
13	A_u	1078	1030	0.26
14	A_u	757	722	0.98
15	A_u	265	253	99.94
16	A_u	149	142	0.09
17	B_g	3614	3451	0.00
18	B_g	3068	2929	0.00
19	B_g	1381	1318	0.00
20	B_g	1307	1248	0.00
21	B_g	949	906	0.00
22	B_g	302	288	0.00
23	B_u	3531	3371	0.26
24	B_u	3042	2904	86.47
25	B_u	1671	1595	42.56
26	B_u	1500	1432	0.63
27	B_u	1331	1270	24.02
28	B_u	1116	1066	13.40
29	B_u	890	850	373.91
30	B_u	267	255	16.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.396	0.656	0.000
C2	-0.396	-0.656	0.000
N3	-0.396	1.877	0.000
N4	0.396	-1.877	0.000
H5	1.007	-1.887	0.809
H6	1.007	-1.887	-0.809
H7	-1.007	1.887	0.809
H8	-1.007	1.887	-0.809
H9	-1.057	-0.675	-0.876
H10	-1.057	-0.675	0.876
H11	1.057	0.675	-0.876
H12	1.057	0.675	0.876

	C1	C2	N3	N4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5326	1.4552	2.5336	2.7380	2.7380	2.0339	2.0339	2.1560	2.1560	1.0974	1.0974
C2	1.5326		2.5336	1.4552	2.0339	2.0339	2.7380	2.7380	1.0974	1.0974	2.1560	2.1560
N3	1.4552	2.5336		3.8373	4.0980	4.0980	1.0138	1.0138	2.7781	2.7781	2.0791	2.0791
N4	2.5336	1.4552	3.8373		1.0138	1.0138	4.0980	4.0980	2.0791	2.0791	2.7781	2.7781
H5	2.7380	2.0339	4.0980	1.0138		1.6173	4.2781	4.5736	2.9268	2.3944	3.0666	2.5634
H6	2.7380	2.0339	4.0980	1.0138	1.6173		4.5736	4.2781	2.3944	2.9268	2.5634	3.0666
H7	2.0339	2.7380	1.0138	4.0980	4.2781	4.5736		1.6173	3.0666	2.5634	2.9268	2.3944
H8	2.0339	2.7380	1.0138	4.0980	4.5736	4.2781	1.6173		2.5634	3.0666	2.3944	2.9268
H9	2.1560	1.0974	2.7781	2.0791	2.9268	2.3944	3.0666	2.5634		1.7517	2.5075	3.0588
H10	2.1560	1.0974	2.7781	2.0791	2.3944	2.9268	2.5634	3.0666	1.7517		3.0588	2.5075
H11	1.0974	2.1560	2.0791	2.7781	3.0666	2.5634	2.9268	2.3944	2.5075	3.0588		1.7517
H12	1.0974	2.1560	2.0791	2.7781	2.5634	3.0666	2.3944	2.9268	3.0588	2.5075	1.7517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	115.962	C1	C2	H9	108.998
C1	C2	H10	108.998	C1	N3	H7	109.637
C1	N3	H8	109.637	C2	C1	N3	115.962
C2	C1	H11	108.998	C2	C1	H12	108.998
C2	N4	H5	109.637	C2	N4	H6	109.637
N3	C1	H11	108.259	N3	C1	H12	108.259
N4	C2	H9	108.259	N4	C2	H10	108.259
H5	N4	H6	105.814	H7	N3	H8	105.814
H9	C2	H10	105.900	H11	C1	H12	105.900

All results from a given calculation for C₂H₈N₂ (Ethylenediamine)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.187
2	C	-0.187
3	N	-0.557
4	N	-0.557
5	H	0.248
6	H	0.248
7	H	0.248
8	H	0.248
9	H	0.124
10	H	0.124
11	H	0.124
12	H	0.124

	x	y	z
x	5.485	-0.638	0.000
y	-0.638	5.981	0.000
z	0.000	0.000	5.388

<r²>	105.764
(<r²>)^1/2	10.284

All results from a given calculation for C2H8N2 (Ethylenediamine)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₈N₂ (Ethylenediamine)