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	hartrees
Energy at 0K	-190.463834
Energy at 298.15K	-190.474081
Nuclear repulsion energy	131.777100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3512	3330	0.00
2	A_g	3052	2894	0.00
3	A_g	1713	1625	0.00
4	A_g	1512	1434	0.00
5	A_g	1426	1353	0.00
6	A_g	1149	1089	0.00
7	A_g	1082	1026	0.00
8	A_g	867	822	0.00
9	A_g	463	439	0.00
10	A_u	3601	3415	0.06
11	A_u	3114	2953	76.23
12	A_u	1422	1349	2.01
13	A_u	1092	1035	0.31
14	A_u	763	723	0.88
15	A_u	278	263	126.28
16	A_u	150	142	0.09
17	B_g	3601	3415	0.00
18	B_g	3086	2927	0.00
19	B_g	1397	1325	0.00
20	B_g	1323	1254	0.00
21	B_g	957	908	0.00
22	B_g	315	299	0.00
23	B_u	3511	3330	1.72
24	B_u	3060	2902	93.05
25	B_u	1712	1623	50.55
26	B_u	1529	1450	1.06
27	B_u	1349	1279	26.26
28	B_u	1123	1065	12.06
29	B_u	904	857	437.66
30	B_u	268	254	20.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.395	0.657	0.000
C2	-0.395	-0.657	0.000
N3	-0.395	1.880	0.000
N4	0.395	-1.880	0.000
H5	1.006	-1.894	0.812
H6	1.006	-1.894	-0.812
H7	-1.006	1.894	0.812
H8	-1.006	1.894	-0.812
H9	-1.056	-0.680	-0.877
H10	-1.056	-0.680	0.877
H11	1.056	0.680	-0.877
H12	1.056	0.680	0.877

	C1	C2	N3	N4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5342	1.4559	2.5374	2.7467	2.7467	2.0381	2.0381	2.1594	2.1594	1.0978	1.0978
C2	1.5342		2.5374	1.4559	2.0381	2.0381	2.7467	2.7467	1.0978	1.0978	2.1594	2.1594
N3	1.4559	2.5374		3.8422	4.1073	4.1073	1.0162	1.0162	2.7854	2.7854	2.0769	2.0769
N4	2.5374	1.4559	3.8422		1.0162	1.0162	4.1073	4.1073	2.0769	2.0769	2.7854	2.7854
H5	2.7467	2.0381	4.1073	1.0162		1.6237	4.2903	4.5872	2.9288	2.3939	3.0792	2.5758
H6	2.7467	2.0381	4.1073	1.0162	1.6237		4.5872	4.2903	2.3939	2.9288	2.5758	3.0792
H7	2.0381	2.7467	1.0162	4.1073	4.2903	4.5872		1.6237	3.0792	2.5758	2.9288	2.3939
H8	2.0381	2.7467	1.0162	4.1073	4.5872	4.2903	1.6237		2.5758	3.0792	2.3939	2.9288
H9	2.1594	1.0978	2.7854	2.0769	2.9288	2.3939	3.0792	2.5758		1.7535	2.5115	3.0631
H10	2.1594	1.0978	2.7854	2.0769	2.3939	2.9288	2.5758	3.0792	1.7535		3.0631	2.5115
H11	1.0978	2.1594	2.0769	2.7854	3.0792	2.5758	2.9288	2.3939	2.5115	3.0631		1.7535
H12	1.0978	2.1594	2.0769	2.7854	2.5758	3.0792	2.3939	2.9288	3.0631	2.5115	1.7535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	116.090	C1	C2	H9	109.128
C1	C2	H10	109.128	C1	N3	H7	109.784
C1	N3	H8	109.784	C2	C1	N3	116.090
C2	C1	H11	109.128	C2	C1	H12	109.128
C2	N4	H5	109.784	C2	N4	H6	109.784
N3	C1	H11	108.016	N3	C1	H12	108.016
N4	C2	H9	108.016	N4	C2	H10	108.016
H5	N4	H6	106.045	H7	N3	H8	106.045
H9	C2	H10	105.995	H11	C1	H12	105.995

All results from a given calculation for C₂H₈N₂ (Ethylenediamine)

using model chemistry: mPW1PW91/6-31G*

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	-0.211
2	C	-0.211
3	N	-0.743
4	N	-0.743
5	H	0.315
6	H	0.315
7	H	0.315
8	H	0.315
9	H	0.162
10	H	0.162
11	H	0.162
12	H	0.162

	x	y	z
x	5.187	-0.698	0.000
y	-0.698	5.606	0.000
z	0.000	0.000	5.221

<r²>	106.260
(<r²>)^1/2	10.308

All results from a given calculation for C2H8N2 (Ethylenediamine)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₂H₈N₂ (Ethylenediamine)