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	hartrees
Energy at 0K	-190.272632
Energy at 298.15K	-190.282839
Nuclear repulsion energy	130.632585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3350	3330	0.00
2	A_g	2932	2915	0.00
3	A_g	1601	1592	0.00
4	A_g	1402	1394	0.00
5	A_g	1334	1327	0.00
6	A_g	1106	1100	0.00
7	A_g	1034	1028	0.00
8	A_g	846	842	0.00
9	A_g	448	446	0.00
10	A_u	3426	3406	2.37
11	A_u	2993	2976	72.43
12	A_u	1351	1344	3.96
13	A_u	1047	1041	0.17
14	A_u	741	737	1.21
15	A_u	290	288	90.64
16	A_u	149	148	0.10
17	B_g	3427	3407	0.00
18	B_g	2966	2949	0.00
19	B_g	1326	1319	0.00
20	B_g	1253	1246	0.00
21	B_g	921	916	0.00
22	B_g	330	328	0.00
23	B_u	3349	3329	8.15
24	B_u	2939	2922	96.83
25	B_u	1600	1590	28.49
26	B_u	1421	1412	0.37
27	B_u	1268	1260	31.14
28	B_u	1079	1073	7.44
29	B_u	885	880	333.16
30	B_u	258	257	16.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.395	0.663	0.000
C2	-0.395	-0.663	0.000
N3	-0.395	1.899	0.000
N4	0.395	-1.899	0.000
H5	1.031	-1.879	0.813
H6	1.031	-1.879	-0.813
H7	-1.031	1.879	0.813
H8	-1.031	1.879	-0.813
H9	-1.068	-0.681	-0.888
H10	-1.068	-0.681	0.888
H11	1.068	0.681	-0.888
H12	1.068	0.681	0.888

	C1	C2	N3	N4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5427	1.4671	2.5612	2.7435	2.7435	2.0432	2.0432	2.1757	2.1757	1.1144	1.1144
C2	1.5427		2.5612	1.4671	2.0432	2.0432	2.7435	2.7435	1.1144	1.1144	2.1757	2.1757
N3	1.4671	2.5612		3.8787	4.1192	4.1192	1.0325	1.0325	2.8101	2.8101	2.1004	2.1004
N4	2.5612	1.4671	3.8787		1.0325	1.0325	4.1192	4.1192	2.1004	2.1004	2.8101	2.8101
H5	2.7435	2.0432	4.1192	1.0325		1.6269	4.2868	4.5851	2.9555	2.4177	3.0745	2.5617
H6	2.7435	2.0432	4.1192	1.0325	1.6269		4.5851	4.2868	2.4177	2.9555	2.5617	3.0745
H7	2.0432	2.7435	1.0325	4.1192	4.2868	4.5851		1.6269	3.0745	2.5617	2.9555	2.4177
H8	2.0432	2.7435	1.0325	4.1192	4.5851	4.2868	1.6269		2.5617	3.0745	2.4177	2.9555
H9	2.1757	1.1144	2.8101	2.1004	2.9555	2.4177	3.0745	2.5617		1.7763	2.5331	3.0938
H10	2.1757	1.1144	2.8101	2.1004	2.4177	2.9555	2.5617	3.0745	1.7763		3.0938	2.5331
H11	1.1144	2.1757	2.1004	2.8101	3.0745	2.5617	2.9555	2.4177	2.5331	3.0938		1.7763
H12	1.1144	2.1757	2.1004	2.8101	2.5617	3.0745	2.4177	2.9555	3.0938	2.5331	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	116.613	C1	C2	H9	108.874
C1	C2	H10	108.874	C1	N3	H7	108.404
C1	N3	H8	108.404	C2	C1	N3	116.613
C2	C1	H11	108.874	C2	C1	H12	108.874
C2	N4	H5	108.404	C2	N4	H6	108.404
N3	C1	H11	108.128	N3	C1	H12	108.128
N4	C2	H9	108.128	N4	C2	H10	108.128
H5	N4	H6	103.969	H7	N3	H8	103.969
H9	C2	H10	105.683	H11	C1	H12	105.683

All results from a given calculation for C₂H₈N₂ (Ethylenediamine)

using model chemistry: PBEPBE/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	-0.022
2	C	-0.022
3	N	-0.170
4	N	-0.170
5	H	0.075
6	H	0.075
7	H	0.075
8	H	0.075
9	H	0.021
10	H	0.021
11	H	0.021
12	H	0.021

	x	y	z
x	5.927	-0.648	0.000
y	-0.648	6.313	0.000
z	0.000	0.000	5.678

<r²>	107.546
(<r²>)^1/2	10.370

All results from a given calculation for C2H8N2 (Ethylenediamine)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₈N₂ (Ethylenediamine)